# compounds

entry: C10264
name: --- - 3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid
formula: C21H22O4
kcf:
ATOM        25
            1   C8x C    -0.0458   -0.9167
            2   C8y C    -0.0458   -1.7458
            3   C8y C     0.6745   -2.1625
            4   C8y C     1.3907   -1.7458
            5   C8y C     1.3907   -0.9167
            6   C8y C     0.6745   -0.5042
            7   C2b C     2.1096   -2.1620
            8   C2b C     2.8280   -1.7448
            9   C8y C     3.5469   -2.1609
            10  C8x C     3.5463   -2.9872
            11  C8x C     4.2653   -3.3992
            12  C8x C     4.9794   -2.9862
            13  C8x C     4.9788   -2.1570
            14  C8x C     4.2641   -1.7409
            15  O2a O     0.6756    0.3250
            16  O1a O    -0.7601   -2.1629
            17  C6a C     0.6756   -2.9917
            18  O6a O    -0.0426   -3.4051
            19  O6a O     1.3947   -3.4033
            20  C1a C     1.3947    0.7408
            21  C1b C     2.1096   -0.5047
            22  C2b C     2.8280   -0.9177
            23  C2c C     3.5469   -0.5058
            24  C1a C     4.2653   -0.9188
            25  C1a C     3.5475    0.3234
BOND        26
            1    10  11 1
            2    11  12 2
            3    12  13 1
            4    13  14 2
            5    14   9 1
            6     4   7 1
            7     6  15 1
            8     1   2 1
            9     2  16 1
            10    7   8 2
            11    3  17 1
            12    2   3 2
            13   17  18 2
            14    8   9 1
            15   17  19 1
            16    3   4 1
            17   15  20 1
            18    4   5 2
            19    5  21 1
            20    5   6 1
            21   21  22 1
            22    6   1 2
            23   22  23 2
            24   23  24 1
            25    9  10 2
            26   23  25 1


entry: C10265
name: --- - Isobatatasin I
formula: C17H16O4
kcf:
ATOM        21
            1   C8y C     4.6928  -12.1026
            2   C8y C     5.5149  -12.0946
            3   C8y C     4.2790  -11.3868
            4   C8y C     4.2880  -12.8205
            5   C8y C     5.9300  -11.3865
            6   C8x C     5.9256  -12.8087
            7   C8x C     3.4481  -11.3897
            8   C8x C     4.6916  -10.6694
            9   C8x C     3.4582  -12.8280
            10  O2a O     4.7018  -13.5363
            11  C8x C     5.5210  -10.6694
            12  C8x C     6.7547  -11.3879
            13  C8y C     6.7469  -12.8161
            14  C8y C     3.0385  -12.1089
            15  C1a C     5.5314  -13.5287
            16  C8y C     7.1608  -12.1033
            17  O2a O     7.1589  -13.5349
            18  O2a O     2.2087  -12.1164
            19  O1a O     7.9913  -12.1081
            20  C1a C     7.9866  -13.5380
            21  C1a C     1.7889  -11.3972
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 2
            14   10  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21    8  11 2
            22    9  14 1
            23   13  16 1


entry: C10266
name: --- - Isorhapontin
formula: C21H24O9
kcf:
ATOM        30
            1   C8y C     9.4174  -11.9810
            2   C8y C     9.4105  -12.8120
            3   C8x C     8.6983  -11.5600
            4   O2a O    10.1254  -11.5566
            5   C8x C     8.6879  -13.2184
            6   O1a O    10.1220  -13.2219
            7   C8y C     7.9799  -11.9741
            8   C8x C     7.9764  -12.8051
            9   C2b C     7.2642  -11.5566
            10  C2b C     6.5492  -11.9776
            11  C8y C     5.8371  -11.5669
            12  C8x C     5.1221  -11.9776
            13  C8x C     5.8371  -10.7395
            14  C8y C     4.4030  -11.5635
            15  C8y C     5.1255  -10.3262
            16  C8x C     4.4065  -10.7361
            17  O1a O     5.1152   -9.4911
            18  O2a O     3.6796  -11.9749
            19  C1a C    10.8465  -11.9574
            20  C1y C     2.9201  -12.4858
            21  O2x O     2.2029  -12.0754
            22  C1y C     2.9201  -13.3168
            23  C1y C     1.4822  -12.4892
            24  C1y C     2.2064  -13.7375
            25  O1a O     3.6408  -13.7341
            26  C1y C     1.4857  -13.3203
            27  C1b C     0.7650  -12.0789
            28  O1a O     2.2064  -14.5651
            29  O1a O     0.7650  -13.7375
            30  O1a O     0.0443  -12.4927
BOND        32
            1    12  14 2
            2    13  15 1
            3    14  16 1
            4    15  17 1
            5     7   8 2
            6    15  16 2
            7    14  18 1
            8     1   2 1
            9     4  19 1
            10    1   3 2
            11    1   4 1
            12    2   5 2
            13    2   6 1
            14    3   7 1
            15    5   8 1
            16    7   9 1
            17    9  10 2
            18   10  11 1
            19   11  12 1
            20   11  13 2
            21   20  18 1 #Up
            22   20  21 1
            23   20  22 1
            24   21  23 1
            25   22  24 1
            26   22  25 1 #Down
            27   23  26 1
            28   23  27 1 #Up
            29   24  28 1 #Up
            30   26  29 1 #Down
            31   27  30 1
            32   24  26 1


entry: C10267
name: --- - Loroglossol
formula: C16H16O3
kcf:
ATOM        19
            1   C8y C     5.4772  -12.1644
            2   C8y C     6.3071  -12.1556
            3   C8y C     5.0642  -11.4461
            4   C8y C     5.0735  -12.8828
            5   C8y C     6.7182  -11.4452
            6   C8y C     6.7111  -12.8687
            7   C8x C     4.2315  -11.4532
            8   C1x C     5.4787  -10.7298
            9   C8x C     4.2454  -12.8885
            10  O2a O     5.4959  -13.5984
            11  C1x C     6.3034  -10.7300
            12  C8x C     7.5381  -11.4468
            13  C8x C     7.5340  -12.8719
            14  O1a O     6.2918  -13.5863
            15  C8y C     3.8230  -12.1729
            16  C1a C     5.0874  -14.3181
            17  C8x C     7.9499  -12.1603
            18  O2a O     2.9949  -12.1787
            19  C1a C     2.5737  -11.4678
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 2
            15   10  16 1
            16   12  17 2
            17   15  18 1
            18   18  19 1
            19    8  11 1
            20    9  15 1
            21   13  17 1


entry: C10268
name: --- - Lunularic acid
formula: C15H14O4
kcf:
ATOM        19
            1   C8x C    -1.0042   -9.5083
            2   C8y C    -1.0042  -10.3375
            3   C8y C    -0.2838  -10.7500
            4   C8y C     0.4324  -10.3375
            5   C8x C     0.4324   -9.5083
            6   C8x C    -0.2838   -9.0917
            7   C6a C    -0.2828  -11.5792
            8   C1b C     1.1513  -10.7495
            9   C1b C     1.8655  -10.3364
            10  C8y C     2.5844  -10.7484
            11  C8x C     2.5838  -11.5747
            12  C8x C     3.3028  -11.9909
            13  C8y C     4.0211  -11.5737
            14  C8x C     4.0205  -10.7445
            15  C8x C     3.3016  -10.3325
            16  O6a O    -1.0009  -11.9967
            17  O6a O     0.4364  -11.9949
            18  O1a O    -1.7226  -10.7504
            19  O1a O     4.7401  -11.9898
BOND        20
            1     3   4 1
            2     9  10 1
            3     4   5 2
            4     5   6 1
            5     6   1 2
            6     3   7 1
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  10 2
            13    1   2 1
            14    7  16 2
            15    4   8 1
            16    7  17 1
            17    2   3 2
            18    2  18 1
            19    8   9 1
            20   13  19 1


entry: C10269
name: --- - Lunularin
formula: C14H14O2
kcf:
ATOM        16
            1   C8x C     0.0500   -2.4208
            2   C8y C     0.0500   -3.2458
            3   C8x C     0.7662   -3.6583
            4   C8y C     1.4782   -3.2458
            5   C8x C     1.4782   -2.4208
            6   C8x C     0.7662   -2.0083
            7   C1b C     2.1930   -3.6578
            8   C1b C     2.9071   -3.2448
            9   C8y C     3.6219   -3.6567
            10  O1a O    -0.6643   -3.6587
            11  C8x C     3.6213   -4.4789
            12  C8x C     4.3361   -4.8909
            13  C8y C     5.0503   -4.4778
            14  C8x C     5.0497   -3.6528
            15  C8x C     4.3349   -3.2409
            16  O1a O     5.7651   -4.8898
BOND        17
            1     7   8 1
            2     2   3 2
            3     8   9 1
            4     3   4 1
            5     2  10 1
            6     4   5 2
            7     5   6 1
            8     6   1 2
            9     4   7 1
            10    9  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15   9 1
            16    1   2 1
            17   13  16 1


entry: C10270
name: --- - Marchantin A
formula: C28H24O5
kcf:
ATOM        33
            1   C8y C    -0.5167  -11.3958
            2   C8y C    -0.5167  -12.1750
            3   C8x C     0.1620  -12.5625
            4   C8y C     0.8324  -12.1750
            5   C8x C     0.8324  -11.3958
            6   C8y C     0.1620  -11.0042
            7   O2x O     0.1631  -10.2292
            8   O1a O    -1.1893  -11.0080
            9   O1a O    -1.1893  -12.5629
            10  C1x C     1.5055  -12.5620
            11  C1x C     2.1780  -12.1739
            12  C8y C     2.8511  -12.5609
            13  C8x C     2.8505  -13.3372
            14  C8x C     3.5278  -13.7242
            15  C8x C     4.2003  -13.3362
            16  C8y C     4.1997  -12.5570
            17  C8x C     3.5266  -12.1700
            18  C8y C     0.8364   -9.8384
            19  C8x C     1.5061  -10.2334
            20  C8x C     2.1795   -9.8426
            21  C8y C     2.1805   -9.0676
            22  C8x C     1.5082   -8.6750
            23  C8x C     0.8349   -9.0658
            24  O2x O     4.8722  -12.1690
            25  C1x C     2.8538   -8.6769
            26  C8y C     4.2369   -9.1162
            27  C8y C     4.9090   -9.4981
            28  C8y C     5.5839   -9.1121
            29  C8x C     5.5833   -8.3329
            30  C8x C     4.9060   -7.9459
            31  C8x C     4.2335   -8.3340
            32  O1a O     6.2568   -9.4994
            33  C1x C     3.5786   -9.1154
BOND        37
            1    15  16 1
            2    16  17 2
            3    17  12 1
            4     2   3 2
            5     7  18 1
            6     2   9 1
            7     3   4 1
            8     4  10 1
            9     4   5 2
            10   10  11 1
            11   18  19 1
            12   19  20 2
            13   20  21 1
            14   21  22 2
            15   22  23 1
            16   23  18 2
            17    5   6 1
            18   16  24 1
            19   11  12 1
            20   21  25 1
            21   25  33 1
            22    6   1 2
            23   24  27 1
            24    6   7 1
            25    1   2 1
            26    1   8 1
            27   12  13 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   31  26 1
            33   26  27 2
            34   13  14 1
            35   28  32 1
            36   14  15 2
            37   26  33 1


entry: C10271
name: --- - 3'-O-Methylbatatasin III
formula: C16H18O3
kcf:
ATOM        19
            1   C8x C     0.0375  -10.6792
            2   C8y C     0.0375  -11.5083
            3   C8x C     0.7537  -11.9208
            4   C8y C     1.4699  -11.5083
            5   C8x C     1.4699  -10.6792
            6   C8y C     0.7537  -10.2625
            7   C1b C     2.1888  -11.9203
            8   C1b C     2.9071  -11.5073
            9   C8y C     3.6261  -11.9192
            10  C8x C     3.6255  -12.7456
            11  C8x C     4.3444  -13.1617
            12  C8x C     5.0628  -12.7445
            13  C8y C     5.0622  -11.9153
            14  C8x C     4.3432  -11.4992
            15  O2a O     0.7547   -9.4333
            16  O1a O    -0.6809  -11.9212
            17  O2a O     5.7763  -11.4981
            18  C1a C     1.4739   -9.0176
            19  C1a C     6.4953  -11.9143
BOND        20
            1     3   4 1
            2     4   5 2
            3     5   6 1
            4     6   1 2
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14   9 1
            11    4   7 1
            12    6  15 1
            13    1   2 1
            14    2  16 1
            15    7   8 1
            16   13  17 1
            17    2   3 2
            18   15  18 1
            19    8   9 1
            20   17  19 1


entry: C10272
name: --- - Orchinol
formula: C16H16O3
kcf:
ATOM        19
            1   C8y C     4.9874  -12.2711
            2   C8y C     5.8124  -12.2712
            3   C8y C     4.5793  -11.5521
            4   C8y C     4.5739  -12.9840
            5   C8y C     6.2331  -11.5665
            6   C8x C     6.2177  -12.9885
            7   C8x C     3.7483  -11.5485
            8   C1x C     4.9956  -10.8409
            9   C8x C     3.7472  -12.9870
            10  O2a O     4.9881  -13.7065
            11  C1x C     5.8267  -10.8444
            12  C8x C     7.0577  -11.5742
            13  C8x C     7.0388  -13.0022
            14  C8y C     3.3331  -12.2644
            15  C1a C     5.8179  -13.7054
            16  C8y C     7.4581  -12.2928
            17  O2a O     2.5003  -12.2639
            18  O1a O     8.2888  -12.3041
            19  C1a C     2.0904  -11.5478
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 2
            14   10  15 1
            15   12  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19    8  11 1
            20    9  14 1
            21   13  16 1


entry: C10273
name: --- - Oxyresveratrol
formula: C14H12O4
kcf:
ATOM        18
            1   C8x C    15.7959   -5.8166
            2   C8y C    15.7959   -6.6458
            3   C8x C    16.5162   -7.0625
            4   C8y C    17.2324   -6.6458
            5   C8x C    17.2324   -5.8166
            6   C8y C    16.5162   -5.4041
            7   C2b C    17.9513   -7.0619
            8   C2b C    18.6655   -6.6447
            9   C8y C    19.3845   -7.0609
            10  C8y C    19.3839   -7.8872
            11  C8x C    20.1028   -8.2992
            12  C8y C    20.8211   -7.8861
            13  C8x C    20.8205   -7.0570
            14  C8x C    20.1016   -6.6408
            15  O1a O    16.5173   -4.5750
            16  O1a O    15.0774   -7.0628
            17  O1a O    21.5401   -8.2981
            18  O1a O    18.6699   -8.3006
BOND        19
            1     8   9 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   1 2
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14   9 1
            12    4   7 1
            13    6  15 1
            14    1   2 1
            15    2  16 1
            16    7   8 2
            17   12  17 1
            18    2   3 2
            19   10  18 1


entry: C10274
name: --- - Phyllodulcin
formula: C16H14O5
kcf:
ATOM        21
            1   C8y C    -1.4724   -0.8034
            2   C8y C    -1.4690    0.0276
            3   C7x C    -0.7586   -1.2172
            4   C8y C    -2.1862   -1.2138
            5   C1x C    -0.7517    0.4414
            6   C8x C    -2.1862    0.4448
            7   O7x O    -0.0379   -0.8069
            8   O7x O    -0.7621   -2.0483
            9   C8x C    -2.9069   -0.8034
            10  O1a O    -2.1828   -2.0448
            11  C1y C    -0.0345    0.0207
            12  C8x C    -2.9069    0.0276
            13  C8y C     0.6828    0.4345
            14  C8x C     1.4000    0.0138
            15  C8x C     0.6862    1.2621
            16  C8y C     2.1207    0.4276
            17  C8x C     1.4069    1.6724
            18  C8y C     2.1241    1.2552
            19  O1a O     2.8379    0.0069
            20  O2a O     2.8448    1.6655
            21  C1a C     3.5586    1.2483
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12   11  13 1 #Down
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   16  19 1
            19   18  20 1
            20   20  21 1
            21    7  11 1
            22    9  12 1
            23   17  18 1


entry: C10275
name: --- - Piceid - Polydatin - 3,4,5-Trihydroxystilbene-3-beta-monoglucoside
formula: C20H22O8
kcf:
ATOM        28
            1   C8x C     4.4375  -10.1042
            2   C8y C     4.4375  -10.9250
            3   C8x C     5.1495  -11.3333
            4   C8y C     5.8574  -10.9250
            5   C8x C     5.8574  -10.1042
            6   C8y C     5.1495   -9.6917
            7   C2b C     6.5680  -11.3328
            8   C2b C     7.2780  -10.9239
            9   C8y C     7.9886  -11.3317
            10  C8x C     7.9880  -12.1497
            11  C8x C     8.7028  -12.5617
            12  C8y C     9.4128  -12.1487
            13  C8x C     9.4122  -11.3278
            14  C8x C     8.7016  -10.9200
            15  O1a O     5.1506   -8.8708
            16  O2a O     3.6441  -11.4754
            17  O1a O    10.1234  -12.5606
            18  C1y C     2.9293  -11.8905
            19  O2x O     2.2121  -11.4733
            20  C1y C     2.9293  -12.7133
            21  C1y C     1.4956  -11.8905
            22  C1y C     2.2121  -13.1270
            23  O1a O     3.6458  -13.1236
            24  C1y C     1.4956  -12.7133
            25  C1b C     0.7824  -11.4767
            26  O1a O     2.2155  -13.9504
            27  O1a O     0.7824  -13.1270
            28  O1a O     0.0659  -11.8898
BOND        30
            1    13  14 2
            2    14   9 1
            3     4   7 1
            4     6  15 1
            5     1   2 1
            6     2  16 1
            7     7   8 2
            8    12  17 1
            9     2   3 2
            10    8   9 1
            11    3   4 1
            12    4   5 2
            13    5   6 1
            14    6   1 2
            15    9  10 2
            16   10  11 1
            17   11  12 2
            18   12  13 1
            19   18  16 1 #Up
            20   18  19 1
            21   18  20 1
            22   19  21 1
            23   20  22 1
            24   20  23 1 #Down
            25   21  24 1
            26   21  25 1 #Up
            27   22  26 1 #Up
            28   24  27 1 #Down
            29   25  28 1
            30   22  24 1


entry: C10276
name: --- - Pinosylvin methyl ether - 5-Methoxy-3-stilbenol
formula: C15H14O2
kcf:
ATOM        17
            1   C8x C     1.2500   -2.2125
            2   C8y C     1.2500   -3.0417
            3   C8x C     1.9704   -3.4542
            4   C8y C     2.6865   -3.0417
            5   C8x C     2.6865   -2.2125
            6   C8y C     1.9704   -1.7958
            7   C2b C     3.4055   -3.4536
            8   C2b C     4.1238   -3.0406
            9   C8y C     4.8428   -3.4526
            10  C8x C     4.8422   -4.2789
            11  C8x C     5.5611   -4.6950
            12  C8x C     6.2753   -4.2778
            13  C8x C     6.2747   -3.4487
            14  C8x C     5.5599   -3.0325
            15  O2a O     1.9714   -0.9667
            16  O1a O     0.5357   -3.4545
            17  C1a C     2.6906   -0.5509
BOND        18
            1     2   3 2
            2     8   9 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   1 2
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14   9 1
            13    4   7 1
            14    6  15 1
            15    1   2 1
            16    2  16 1
            17    7   8 2
            18   15  17 1


entry: C10277
name: --- - Anacrotine
formula: C18H25NO6
kcf:
ATOM        25
            1   C1y C    11.6546   -8.2650
            2   N1y N    11.6650   -8.8891
            3   C1y C    10.9573   -7.8573
            4   C2y C    12.3546   -7.8677
            5   C1x C    10.9056   -9.2691
            6   C1x C    12.3995   -9.2691
            7   C1y C    10.2980   -8.5650
            8   O7x O    10.9573   -7.0531
            9   C2x C    13.0039   -8.5233
            10  C1x C    12.3546   -7.0566
            11  O1a O     9.4707   -8.5656
            12  C7x C    10.2531   -6.6531
            13  O7x O    13.0587   -6.6600
            14  C2y C    10.2531   -5.8421
            15  O7x O     9.5559   -7.0566
            16  C7x C    13.0622   -5.8456
            17  C1x C    10.9573   -5.4310
            18  C2b C     9.5559   -5.4310
            19  C1z C    12.3615   -5.4345
            20  O7x O    13.7664   -5.4310
            21  C1y C    11.6650   -5.8421
            22  C1a C     8.8448   -5.8421
            23  C1a C    11.9512   -4.7268
            24  O1a O    12.5725   -4.6510
            25  C1a C    11.6615   -6.6531
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     4  10 1
            10    7  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 1 #Down
            23   19  24 1 #Up
            24   21  25 1 #Down
            25    5   7 1
            26    6   9 1
            27   19  21 1


entry: C10278
name: --- - O-7-Angelylheliotridine - Rivularine
formula: C13H19NO3
kcf:
ATOM        17
            1   C1y C    14.7970  -10.2445
            2   C1y C    14.0177   -9.9583
            3   N1y N    14.7694  -11.0686
            4   C2y C    15.5970  -10.0204
            5   O7a O    14.0211   -9.1307
            6   C1x C    13.5142  -10.6135
            7   C1x C    13.9763  -11.2997
            8   C1x C    15.5418  -11.3583
            9   C2x C    16.0591  -10.7100
            10  C1b C    15.6004   -9.1928
            11  C7a C    13.3108   -8.7169
            12  O1a O    16.3177   -8.7790
            13  O7a O    12.5947   -9.1266
            14  C2c C    13.3140   -7.8919
            15  C1a C    14.0301   -7.4822
            16  C2b C    12.6012   -7.4767
            17  C1a C    11.8851   -7.8864
BOND        18
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5     4  10 1
            6     5  11 1
            7    10  12 1
            8     6   7 1
            9     8   9 1
            10   11  13 2
            11    1   2 1
            12   11  14 1
            13    1   3 1
            14   14  15 1
            15    1   4 1
            16   14  16 2
            17    2   5 1 #Down
            18   16  17 1


entry: C10279
name: --- - Angularine
formula: C18H25NO6
kcf:
ATOM        25
            1   C1y C     0.0586   -1.3552
            2   N1y N     0.0690   -1.9828
            3   C1y C    -0.6414   -0.9483
            4   C1y C     0.7586   -0.9586
            5   C1x C     0.8034   -2.3621
            6   C1x C    -0.6897   -2.3621
            7   C1x C    -1.3000   -1.6586
            8   O7x O    -0.6414   -0.1448
            9   C1y C     1.3690   -1.6586
            10  C1x C     0.7586   -0.1483
            11  C7x C    -1.3448    0.2586
            12  O1a O     2.2897   -1.6586
            13  O7x O     1.4655    0.2517
            14  C2y C    -1.3448    1.0690
            15  O7x O    -2.0414   -0.1483
            16  C7x C     1.4690    1.0655
            17  C1x C    -0.6414    1.4759
            18  C2b C    -2.0414    1.4759
            19  C1z C     0.7655    1.4724
            20  O7x O     2.1690    1.4759
            21  C2y C     0.0690    1.0690
            22  C1a C    -2.7483    1.0690
            23  C1a C     0.3552    2.1793
            24  O1a O     0.9759    2.2586
            25  C2a C     0.0655    0.2586
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 1
            10    8  11 1
            11    9  12 1 #Down
            12   10  13 1
            13   11  14 1
            14   11  15 2
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 1 #Down
            23   19  24 1 #Up
            24   21  25 2
            25    5   9 1
            26    6   7 1
            27   19  21 1


entry: C10280
name: --- - Auriculine
formula: C31H45NO8
kcf:
ATOM        40
            1   C8y C     1.0621    0.5828
            2   C8y C     1.7655    0.1690
            3   C8y C     0.3552    0.1862
            4   O2a O     1.0759    1.8552
            5   C8x C     1.7552   -0.6483
            6   C1b C     2.4724    0.5690
            7   C8x C     0.3414   -0.6276
            8   C1b C    -0.3483    0.6000
            9   C1y C     0.3655    2.2552
            10  C8y C     1.0414   -1.0448
            11  C2b C     2.4793    1.3828
            12  C2b C    -1.0586    0.2000
            13  O2x O     0.3655    3.0724
            14  C1y C    -0.3448    1.8483
            15  C7a C     1.0345   -1.8586
            16  C2c C     3.1862    1.7828
            17  C2c C    -1.0655   -0.6138
            18  C1y C    -0.3414    3.4828
            19  C1y C    -1.0517    2.2586
            20  O1a O    -0.3379    1.0345
            21  O7a O     0.3276   -2.2586
            22  O7a O     1.7379   -2.2793
            23  C1a C     3.1966    2.5966
            24  C1a C     3.8862    1.3621
            25  C1a C    -1.7759   -1.0138
            26  C1a C    -0.3655   -1.0345
            27  C1y C    -1.0517    3.0759
            28  C1b C    -0.3379    4.2966
            29  O1a O    -1.7621    1.8517
            30  C1b C    -0.4897   -2.2552
            31  O1a O    -1.7586    3.4862
            32  O1a O    -1.0448    4.7069
            33  C1y C    -0.9000   -2.9586
            34  C1y C    -1.6690   -3.2241
            35  C1x C    -0.4103   -3.6138
            36  N1y N    -1.6586   -4.0345
            37  C1x C    -2.4448   -2.9759
            38  C1x C    -0.8828   -4.2759
            39  C1x C    -2.4310   -4.2897
            40  C1x C    -2.9172   -3.6379
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 2
            7     3   8 1
            8     9   4 1 #Up
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   15  22 2
            22   16  23 1
            23   16  24 1
            24   17  25 1
            25   17  26 1
            26   18  27 1
            27   18  28 1 #Up
            28   19  29 1 #Up
            29   21  30 1
            30   27  31 1 #Down
            31   28  32 1
            32   33  30 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1
            37   35  38 1
            38   36  39 1
            39   37  40 1
            40    7  10 1
            41   19  27 1
            42   36  38 1
            43   39  40 1


entry: C10281
name: --- - 4-Prenyldihydropinosylvin
formula: C19H22O2
kcf:
ATOM        21
            1   C8y C     0.9208   -7.3375
            2   C8y C     0.9208   -8.1667
            3   C8x C     1.6412   -8.5833
            4   C8y C     2.3532   -8.1667
            5   C8x C     2.3532   -7.3375
            6   C8y C     1.6412   -6.9250
            7   O1a O     1.6422   -6.0958
            8   O1a O     0.2024   -8.5837
            9   C1b C     0.2024   -6.9246
            10  C2b C    -0.5164   -7.3368
            11  C2c C    -1.2349   -6.9239
            12  C1a C    -1.9537   -7.3360
            13  C1a C    -1.2344   -6.0947
            14  C1b C     3.0721   -8.5828
            15  C1b C     3.7905   -8.1656
            16  C8y C     4.5094   -8.5817
            17  C8x C     4.5088   -9.4081
            18  C8x C     5.2278   -9.8200
            19  C8x C     5.9461   -9.4070
            20  C8x C     5.9455   -8.5778
            21  C8x C     5.2266   -8.1617
BOND        22
            1     4   5 2
            2    10  11 2
            3     5   6 1
            4    11  12 1
            5     6   1 2
            6    11  13 1
            7     4  14 1
            8     6   7 1
            9    14  15 1
            10    1   2 1
            11   15  16 1
            12    2   8 1
            13    2   3 2
            14    1   9 1
            15    3   4 1
            16    9  10 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  16 1


entry: C10282
name: --- - Clivoline
formula: C21H27NO7
kcf:
ATOM        29
            1   C1y C    12.5539  -11.2432
            2   C5x C    13.2470  -11.6501
            3   O7x O    12.5539  -10.4467
            4   C1x C    11.8987  -11.9501
            5   C2y C    13.9435  -11.2570
            6   O5x O    13.2332  -10.8398
            7   C7x C    11.8504  -10.0432
            8   C1x C    12.5056  -12.6536
            9   C1x C    13.9435  -10.4501
            10  C2x C    14.5504  -11.9501
            11  C2y C    11.8504   -9.2363
            12  O7x O    11.1573  -10.4501
            13  N1y N    13.2573  -12.2742
            14  O7x O    14.6435  -10.0501
            15  C1x C    13.9884  -12.6536
            16  C2x C    12.5539   -8.8329
            17  C2b C    11.1573   -8.8329
            18  C1a C    13.2504  -13.0915
            19  C7x C    14.6470   -9.2398
            20  C1y C    13.2573   -9.2363
            21  C2a C    10.4573   -9.2363
            22  C1z C    13.9504   -8.8363
            23  O7x O    15.3470   -8.8329
            24  C1a C    13.2539  -10.0432
            25  O7a O    14.1642   -8.0536
            26  C1a C    13.5401   -8.1329
            27  C7a C    14.8677   -7.6467
            28  C1a C    14.8677   -6.8329
            29  O7a O    15.5711   -8.0536
BOND        30
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   11  17 1
            17   13  18 1
            18   14  19 1
            19   16  20 1
            20   17  21 2
            21   19  22 1
            22   19  23 2
            23   20  24 1 #Down
            24   22  25 1 #Down
            25   22  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29   13  15 1
            30   20  22 1


entry: C10283
name: --- - 4'-Prenyloxyresveratrol
formula: C19H20O4
kcf:
ATOM        23
            1   C8y C    11.8167   -5.5250
            2   C8y C    11.8167   -6.3541
            3   C8x C    12.5370   -6.7708
            4   C8y C    13.2532   -6.3541
            5   C8x C    13.2532   -5.5250
            6   C8y C    12.5370   -5.1125
            7   O1a O    12.5381   -4.2833
            8   O1a O    11.0982   -6.7712
            9   C1b C    11.0982   -5.1121
            10  C2b C    10.3836   -5.5242
            11  C2c C     9.6651   -5.1114
            12  C1a C     8.9463   -5.5235
            13  C1a C     9.6656   -4.2822
            14  C2b C    13.9721   -6.7703
            15  C2b C    14.6905   -6.3531
            16  C8y C    15.4094   -6.7692
            17  C8y C    15.4088   -7.5955
            18  C8x C    16.1236   -8.0075
            19  C8y C    16.8419   -7.5945
            20  C8x C    16.8413   -6.7653
            21  C8x C    16.1224   -6.3492
            22  O1a O    17.5609   -8.0064
            23  O1a O    14.6943   -8.0080
BOND        24
            1     5   6 1
            2    11  12 1
            3     6   1 2
            4    11  13 1
            5     4  14 1
            6     6   7 1
            7    14  15 2
            8     1   2 1
            9    15  16 1
            10    2   8 1
            11    2   3 2
            12    1   9 1
            13    3   4 1
            14    9  10 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  16 1
            21    4   5 2
            22   19  22 1
            23   10  11 2
            24   17  23 1


entry: C10284
name: --- - Crotanecine
formula: C8H13NO3
kcf:
ATOM        12
            1   C1y C    -0.0069    0.0655
            2   N1y N     0.0345   -0.7586
            3   C2y C     0.7690    0.3621
            4   C1y C    -0.8034    0.2828
            5   C1x C    -0.7379   -1.0552
            6   C1x C     0.8345   -0.9724
            7   C2x C     1.2862   -0.2828
            8   C1b C     1.1793    1.0828
            9   C1y C    -1.2517   -0.4103
            10  O1a O    -1.2241    1.0069
            11  O1a O     2.0069    1.0828
            12  O1a O    -2.0862   -0.4069
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    8  11 1
            11    9  12 1 #Up
            12    5   9 1
            13    6   7 1


entry: C10285
name: --- - 4-Prenylresveratrol
formula: C19H20O3
kcf:
ATOM        22
            1   C8y C    -0.2833   -0.0458
            2   C8y C    -0.2833   -0.8708
            3   C8x C     0.4329   -1.2833
            4   C8y C     1.1449   -0.8708
            5   C8x C     1.1449   -0.0458
            6   C8y C     0.4329    0.3667
            7   O1a O     0.4339    1.1917
            8   O1a O    -0.9976   -1.2837
            9   C1b C    -0.9976    0.3670
            10  C2b C    -1.7123   -0.0451
            11  C2c C    -2.4265    0.3678
            12  C1a C    -3.1412   -0.0444
            13  C1a C    -2.4261    1.1928
            14  C2b C     1.8596   -1.2828
            15  C2b C     2.5738   -0.8698
            16  C8y C     3.2886   -1.2817
            17  C8x C     3.2880   -2.1039
            18  C8x C     4.0028   -2.5159
            19  C8y C     4.7169   -2.1028
            20  C8x C     4.7163   -1.2778
            21  C8x C     4.0016   -0.8659
            22  O1a O     5.4317   -2.5148
BOND        23
            1    10  11 2
            2     5   6 1
            3    11  12 1
            4     6   1 2
            5    11  13 1
            6     4  14 1
            7     6   7 1
            8    14  15 2
            9     1   2 1
            10   15  16 1
            11    2   8 1
            12    2   3 2
            13    1   9 1
            14    3   4 1
            15    9  10 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  16 1
            22    4   5 2
            23   19  22 1


entry: C10286
formula: C21H30ClNO8
name:
--- 
- Doronine
- 4,8-Secosenecionan-8,11,16-trione, 15,20-dihydro-12-(acetyloxy)-20-chloro-15-hydroxy-4-methyl-

kcf:
ATOM        31
            1   C1z C    13.4092   -6.8323
            2   C1y C    12.7161   -7.2358
            3   C7x C    14.1092   -7.2392
            4   O7a O    13.6230   -6.0496
            5   C1a C    13.0023   -6.1323
            6   C1x C    12.0161   -6.8289
            7   C1a C    12.7126   -8.0427
            8   O7x O    14.1057   -8.0496
            9   O7x O    14.8092   -6.8289
            10  C7a C    14.3264   -5.6427
            11  C1z C    11.3126   -7.2358
            12  C1x C    13.4023   -8.4461
            13  C1a C    14.3264   -4.8289
            14  O7a O    15.0299   -6.0496
            15  C7x C    11.3126   -8.0427
            16  C1c C    10.6195   -6.8289
            17  O1a O    10.6023   -7.6392
            18  C2y C    13.4023   -9.2530
            19  O7x O    12.0161   -8.4427
            20  O7x O    10.6195   -8.4461
            21  C1a C     9.9161   -7.2358
            22  X   Cl   10.6126   -6.0116
            23  C5x C    12.7057   -9.6461
            24  C2x C    14.0126   -9.9461
            25  C1y C    12.0161   -9.2427
            26  O5x O    12.6954   -8.8358
            27  C1x C    13.4505  -10.6496
            28  C1x C    11.3574   -9.9461
            29  N1y N    12.7161  -10.2737
            30  C1x C    11.9643  -10.6496
            31  C1a C    12.7092  -11.0875
BOND        32
            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 #Down
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    6  11 1
            11    8  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   16  22 1 #Up
            22   18  23 1
            23   18  24 2
            24   25  19 1 #Up
            25   23  26 2
            26   24  27 1
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   23  25 1
            32   29  30 1


entry: C10287
name: --- - Pterostilbene
formula: C16H16O3
kcf:
ATOM        19
            1   C8x C    -0.3375   -1.4583
            2   C8y C    -0.3375   -2.2875
            3   C8x C     0.3829   -2.7042
            4   C8y C     1.0990   -2.2875
            5   C8x C     1.0990   -1.4583
            6   C8y C     0.3829   -1.0458
            7   C2b C     1.8180   -2.7036
            8   C2b C     2.5363   -2.2864
            9   C8y C     3.2553   -2.7026
            10  C8x C     3.2547   -3.5289
            11  C8x C     3.9736   -3.9409
            12  C8y C     4.6878   -3.5278
            13  C8x C     4.6872   -2.6987
            14  C8x C     3.9724   -2.2825
            15  O1a O     5.4067   -3.9398
            16  O2a O     0.3839   -0.2167
            17  O2a O    -1.0518   -2.7045
            18  C1a C     1.1031    0.1991
            19  C1a C    -1.7706   -2.2882
BOND        20
            1     3   4 1
            2     4   5 2
            3     5   6 1
            4     6   1 2
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14   9 1
            11    4   7 1
            12   12  15 1
            13    1   2 1
            14    6  16 1
            15    7   8 2
            16    2  17 1
            17    2   3 2
            18   16  18 1
            19    8   9 1
            20   17  19 1


entry: C10288
name: --- - Rhaponticin - Rhapontin
formula: C21H24O9
kcf:
ATOM        30
            1   C8x C     4.1125  -10.6250
            2   C8y C     4.1125  -11.4458
            3   C8x C     4.8245  -11.8542
            4   C8y C     5.5324  -11.4458
            5   C8x C     5.5324  -10.6250
            6   C8y C     4.8245  -10.2125
            7   C2b C     6.2471  -11.8536
            8   C2b C     6.9571  -11.4448
            9   C8y C     7.6678  -11.8526
            10  C8x C     7.6672  -12.6706
            11  C8x C     8.3778  -13.0825
            12  C8y C     9.0878  -12.6695
            13  C8y C     9.0872  -11.8487
            14  C8x C     8.3766  -11.4409
            15  O2a O     9.7984  -13.0815
            16  O1a O     9.7972  -11.4398
            17  C1a C    10.5084  -12.6684
            18  O2a O     3.3566  -11.8462
            19  O1a O     4.8256   -9.3917
            20  C1y C     2.5844  -12.2973
            21  O2x O     1.8678  -11.8835
            22  C1y C     2.5844  -13.1241
            23  C1y C     1.1513  -12.2973
            24  C1y C     1.8678  -13.5372
            25  O1a O     3.3009  -13.5337
            26  C1y C     1.1513  -13.1241
            27  C1b C     0.4348  -11.8870
            28  O1a O     1.8712  -14.3607
            29  O1a O     0.4383  -13.5372
            30  O1a O    -0.2783  -12.3008
BOND        32
            1     4   7 1
            2    12  15 1
            3     1   2 1
            4    13  16 1
            5     7   8 2
            6    15  17 1
            7     2   3 2
            8     2  18 1
            9     8   9 1
            10    6  19 1
            11    3   4 1
            12    4   5 2
            13    5   6 1
            14    6   1 2
            15    9  10 2
            16   10  11 1
            17   11  12 2
            18   12  13 1
            19   13  14 2
            20   14   9 1
            21   20  18 1 #Up
            22   20  21 1
            23   20  22 1
            24   21  23 1
            25   22  24 1
            26   22  25 1 #Down
            27   23  26 1
            28   23  27 1 #Up
            29   24  28 1 #Up
            30   26  29 1 #Down
            31   27  30 1
            32   24  26 1


entry: C10289
name: --- - epsilon-Viniferin
formula: C28H22O6
kcf:
ATOM        34
            1   C8x C     0.6667   -0.3292
            2   C8y C     2.0990   -1.1583
            3   C8x C     2.0990   -0.3292
            4   C8y C     1.3870    0.0875
            5   C2b C     2.8180   -1.5703
            6   C2b C     3.5363   -1.1573
            7   C8y C     4.2553   -1.5692
            8   C8x C     4.2547   -2.3956
            9   C8x C     4.9736   -2.8117
            10  C8y C     5.6919   -2.3945
            11  C8x C     5.6913   -1.5653
            12  C8x C     4.9724   -1.1534
            13  O1a O     6.4109   -2.8106
            14  O1a O     1.3881    0.9167
            15  C8y C     1.3870   -1.5708
            16  C8y C     0.6709   -1.1563
            17  O2x O     0.0525   -1.7054
            18  C1y C     0.3849   -2.4633
            19  C1y C     1.2087   -2.3802
            20  C8y C    -0.0301   -3.1804
            21  C8x C    -0.8579   -3.1739
            22  C8x C    -1.2771   -3.8911
            23  C8y C    -0.8630   -4.6112
            24  C8x C    -0.0339   -4.6141
            25  C8x C     0.3812   -3.8970
            26  O1a O    -1.2823   -5.3283
            27  C8y C     1.7626   -2.9994
            28  C8x C     1.5059   -3.7835
            29  C8y C     2.0557   -4.4027
            30  C8x C     2.8675   -4.2300
            31  C8y C     3.1295   -3.4421
            32  C8x C     2.5755   -2.8270
            33  O1a O     3.9412   -3.2736
            34  O1a O     1.7979   -5.1906
BOND        38
            1     3   4 1
            2     4   1 2
            3    15  16 2
            4    16  17 1
            5    17  18 1
            6    18  19 1
            7    19  15 1
            8    18  20 1 #Down
            9     2   5 1
            10    7   8 2
            11    8   9 1
            12    9  10 2
            13   10  11 1
            14   20  21 2
            15   21  22 1
            16   22  23 2
            17   23  24 1
            18   24  25 2
            19   25  20 1
            20   11  12 2
            21   23  26 1
            22   12   7 1
            23   19  27 1 #Up
            24    1  16 1
            25   10  13 1
            26    5   6 2
            27    4  14 1
            28   15   2 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   32  27 1
            35    6   7 1
            36   31  33 1
            37    2   3 2
            38   29  34 1


entry: C10290
name: --- - Acamelin
formula: C10H8O4
kcf:
ATOM        14
            1   C5x C     5.4206  -11.2712
            2   C5x C     5.4206  -12.9255
            3   C2x C     6.1366  -11.6887
            4   O5x O     5.4171  -10.4475
            5   C2y C     6.1366  -12.5124
            6   O5x O     5.4206  -13.7527
            7   O2a O     6.8452  -12.9255
            8   C1a C     7.5647  -12.5124
            9   C8y C     4.7079  -12.5124
            10  C8y C     4.7061  -11.6871
            11  C8x C     3.9188  -11.4329
            12  C8y C     3.4366  -12.1005
            13  O2x O     3.9260  -12.7700
            14  C1a C     2.5741  -12.1024
BOND        15
            1     2   6 2
            2     5   7 1
            3     7   8 1
            4     3   5 2
            5    10   1 1
            6     9   2 1
            7     1   3 1
            8     1   4 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13   9 1
            14    2   5 1
            15   12  14 1


entry: C10291
name: --- - Alizarin 2-methyl ether - 1-Hydroxy-2-methoxyanthraquinone
formula: C15H10O4
kcf:
ATOM        19
            1   C8y C     0.3034    0.2655
            2   C8y C     0.2966   -0.5621
            3   C5x C    -0.4103    0.6793
            4   C8y C     1.0241    0.6690
            5   C5x C    -0.4172   -0.9793
            6   C8x C     1.0103   -0.9828
            7   C8y C    -1.1310    0.2724
            8   O5x O    -0.4069    1.5103
            9   C8y C     1.7345    0.2517
            10  O1a O     1.0345    1.5000
            11  C8y C    -1.1345   -0.5586
            12  O5x O    -0.4207   -1.8069
            13  C8x C     1.7276   -0.5759
            14  C8x C    -1.8483    0.6828
            15  O2a O     2.4552    0.6586
            16  C8x C    -1.8483   -0.9759
            17  C8x C    -2.5690    0.2724
            18  C1a C     3.1724    0.2379
            19  C8x C    -2.5690   -0.5586
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19    7  11 2
            20    9  13 1
            21   17  19 1


entry: C10292
name: --- - Alkannin
formula: C16H16O5
kcf:
ATOM        21
            1   C8y C    -1.1586   -0.1966
            2   C8y C    -1.1552    0.6345
            3   C5x C    -0.4483   -0.6172
            4   C8y C    -1.8724   -0.6138
            5   C5x C    -0.4414    1.0414
            6   C8y C    -1.8724    1.0448
            7   C2y C     0.2724   -0.2034
            8   O5x O    -0.4517   -1.4448
            9   C8x C    -2.5931   -0.1966
            10  O1a O    -1.8690   -1.4414
            11  C2x C     0.2759    0.6276
            12  O5x O    -0.4379    1.8724
            13  C8x C    -2.5931    0.6345
            14  O1a O    -1.8724    1.8759
            15  C1c C     0.9862   -0.6138
            16  C1b C     1.7035   -0.1966
            17  O1a O     0.9828   -1.4414
            18  C2b C     2.4207   -0.6069
            19  C2c C     3.1379   -0.1931
            20  C1a C     3.8517   -0.6034
            21  C1a C     3.1345    0.6379
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15   15  16 1
            16   15  17 1 #Down
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   19  21 1
            21    7  11 2
            22    9  13 1


entry: C10293
name: --- - Alkannin beta,beta-dimethylacrylate
formula: C21H22O6
kcf:
ATOM        27
            1   C8y C    -1.7517    0.2448
            2   C8y C    -1.7483    1.0759
            3   C5x C    -1.0379   -0.1690
            4   C8y C    -2.4621   -0.1655
            5   C5x C    -1.0310    1.4897
            6   C8y C    -2.4621    1.4931
            7   C2y C    -0.3172    0.2414
            8   O5x O    -1.0414   -1.0000
            9   C8x C    -3.1828    0.2448
            10  O1a O    -2.4621   -0.9966
            11  C2x C    -0.3138    1.0690
            12  O5x O    -1.0276    2.3172
            13  C8x C    -3.1828    1.0759
            14  O1a O    -2.4621    2.3207
            15  C1c C     0.3966   -0.1690
            16  O7a O     0.3931   -1.0000
            17  C1b C     1.1138    0.2379
            18  C7a C     1.1069   -1.4069
            19  C2b C     1.8310   -0.1759
            20  C2b C     1.8241   -0.9897
            21  O7a O     1.1103   -2.2379
            22  C2c C     2.5448    0.2345
            23  C2c C     2.5414   -1.4034
            24  C1a C     3.2621   -0.1793
            25  C1a C     2.5483    1.0621
            26  C1a C     3.2586   -0.9862
            27  C1a C     2.5448   -2.2345
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            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   15  16 1 #Down
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 2
            22   20  23 2
            23   22  24 1
            24   22  25 1
            25   23  26 1
            26   23  27 1
            27    7  11 2
            28    9  13 1


entry: C10294
name: --- - Aloe-emodin
formula: C15H10O5
kcf:
ATOM        20
            1   C8y C     0.3897   -0.5138
            2   C8y C     0.3966    0.3138
            3   C5x C    -0.3241   -0.9310
            4   C8x C     1.1035   -0.9345
            5   C5x C    -0.3172    0.7276
            6   C8y C     1.1172    0.7172
            7   C8y C    -1.0414   -0.5103
            8   O5x O    -0.3276   -1.7586
            9   C8y C     1.8241   -0.5276
            10  C8y C    -1.0379    0.3207
            11  O5x O    -0.3138    1.5586
            12  C8x C     1.8310    0.3000
            13  O1a O     1.1276    1.5483
            14  C8x C    -1.7552   -0.9276
            15  C1b C     2.5345   -0.9483
            16  C8y C    -1.7552    0.7310
            17  C8x C    -2.4759   -0.5103
            18  O1a O     3.2586   -0.5379
            19  C8x C    -2.4759    0.3207
            20  O1a O    -1.7552    1.5621
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19   16  20 1
            20    7  10 2
            21    9  12 1
            22   17  19 1


entry: C10295
name: --- - Alteichin
formula: C20H14O6
kcf:
ATOM        26
            1   C8y C    15.9378  -14.9414
            2   C1z C    16.6516  -14.5310
            3   C8y C    15.2275  -14.5310
            4   C8y C    15.9378  -15.7621
            5   C1y C    16.6551  -13.7069
            6   C2x C    17.3654  -14.9448
            7   O1a O    17.3654  -14.1103
            8   C8y C    15.2275  -13.7034
            9   C8x C    14.5206  -14.9414
            10  C5x C    16.6482  -16.1724
            11  C8y C    15.2240  -16.1690
            12  C8y C    15.9413  -13.2966
            13  C1y C    17.3792  -13.3000
            14  C2x C    17.3620  -15.7655
            15  C8x C    14.5102  -13.2966
            16  C8x C    14.5206  -15.7586
            17  O5x O    16.6447  -17.0035
            18  O1a O    15.2240  -17.0000
            19  C8y C    15.9447  -12.4655
            20  C1x C    17.3827  -12.4724
            21  O1a O    18.0930  -13.7207
            22  C8x C    14.5102  -12.4655
            23  C5x C    16.6654  -12.0517
            24  C8y C    15.2275  -12.0483
            25  O5x O    16.6689  -11.2241
            26  O1a O    15.2275  -11.2207
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 2
            14    8  15 2
            15    9  16 1
            16   10  17 2
            17   11  18 1
            18   12  19 2
            19   13  20 1
            20   13  21 1 #Down
            21   15  22 1
            22   19  23 1
            23   19  24 1
            24   23  25 2
            25   24  26 1
            26    8  12 1
            27   10  14 1
            28   11  16 2
            29   20  23 1
            30   22  24 2


entry: C10296
name: --- - Altersolanol A
formula: C16H16O8
kcf:
ATOM        24
            1   C2y C     0.5621   -0.3931
            2   C2y C     0.5690    0.4345
            3   C5x C    -0.1552   -0.8103
            4   C1y C     1.2759   -0.8138
            5   C5x C    -0.1483    0.8483
            6   C1y C     1.2897    0.8379
            7   C8y C    -0.8655   -0.3897
            8   O5x O    -0.1552   -1.6379
            9   C1y C     1.9966   -0.4069
            10  O1a O     1.2690   -1.6448
            11  C8y C    -0.8621    0.4414
            12  O5x O    -0.1448    1.6793
            13  C1z C     2.0035    0.4207
            14  O1a O     1.2966    1.6690
            15  C8y C    -1.5793   -0.8069
            16  O1a O     2.7103   -0.8276
            17  C8x C    -1.5793    0.8517
            18  C1a C     2.7276    0.8276
            19  O1a O     2.7172    0.0069
            20  C8x C    -2.3000   -0.3897
            21  O1a O    -1.5759   -1.6345
            22  C8y C    -2.3000    0.4414
            23  O2a O    -3.0172    0.8517
            24  C1a C    -3.7379    0.4414
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    9  16 1 #Down
            16   11  17 1
            17   13  18 1 #Up
            18   13  19 1 #Down
            19   15  20 2
            20   15  21 1
            21   17  22 2
            22   22  23 1
            23   23  24 1
            24    7  11 2
            25    9  13 1
            26   20  22 1


entry: C10297
name: --- - Anthragallol
formula: C14H8O5
kcf:
ATOM        19
            1   C8y C     0.3414    0.3310
            2   C8y C     0.3345   -0.4966
            3   C5x C    -0.3759    0.7448
            4   C8y C     1.0621    0.7345
            5   C5x C    -0.3828   -0.9138
            6   C8x C     1.0483   -0.9207
            7   C8y C    -1.0966    0.3345
            8   O5x O    -0.3724    1.5759
            9   C8y C     1.7759    0.3172
            10  O1a O     1.0690    1.5655
            11  C8y C    -1.1000   -0.4931
            12  O5x O    -0.3828   -1.7414
            13  C8y C     1.7690   -0.5103
            14  C8x C    -1.8069    0.7483
            15  O1a O     2.4966    0.7241
            16  C8x C    -1.8069   -0.9103
            17  O1a O     2.4828   -0.9345
            18  C8x C    -2.5276    0.3345
            19  C8x C    -2.5276   -0.4931
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 2
            18   16  19 2
            19    7  11 2
            20    9  13 1
            21   18  19 1


entry: C10298
name: --- - Ardisianone
formula: C24H38O5
kcf:
ATOM        29
            1   C2y C    -2.6069    0.1379
            2   C5x C    -3.2517    0.5103
            3   C1b C    -1.9586    0.5103
            4   C2x C    -2.6069   -0.6103
            5   C2y C    -3.9000    0.1379
            6   O5x O    -3.2517    1.2586
            7   C1c C    -1.3103    0.1379
            8   C5x C    -3.2517   -0.9862
            9   C2x C    -3.9000   -0.6103
            10  O2a O    -4.5448    0.5103
            11  C1b C    -0.6655    0.5103
            12  O7a O    -1.3172   -0.6103
            13  O5x O    -3.2517   -1.7345
            14  C1a C    -5.1931    0.1379
            15  C1b C    -0.0207    0.1414
            16  C7a C    -0.6724   -0.9862
            17  C1b C     0.6276    0.5138
            18  C1a C    -0.0241   -0.6138
            19  O7a O    -0.6759   -1.7345
            20  C1b C     1.2690    0.1448
            21  C1b C     1.9172    0.5172
            22  C1b C     2.5621    0.1483
            23  C1b C     3.2069    0.5207
            24  C1b C     3.8552    0.1517
            25  C1b C     4.5000    0.5241
            26  C1b C     5.1483    0.1552
            27  C1b C     5.7931    0.5276
            28  C1b C     6.4345    0.1586
            29  C1a C     7.0828    0.5310
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 1 #Either
            12    8  13 2
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29    8   9 1


entry: C10299
name: --- - Echimidine - 7-Angelyl-9-echimidinylretronecine
formula: C20H31NO7
kcf:
ATOM        28
            1   C1c C     8.0046  -12.2694
            2   C1a C     8.7191  -11.8569
            3   C1y C     4.3701  -13.3866
            4   N1y N     4.3943  -14.2142
            5   C2y C     5.1460  -13.1073
            6   C1y C     3.5667  -13.1659
            7   C1x C     3.6219  -14.5039
            8   C1x C     5.1908  -14.4418
            9   C2x C     5.6529  -13.7591
            10  C1b C     5.1426  -12.2797
            11  C1x C     3.1046  -13.8591
            12  O7a O     3.5598  -12.3315
            13  O7a O     5.8564  -11.8625
            14  C7a C     6.5736  -12.2763
            15  C1d C     7.2908  -11.8591
            16  O7a O     6.5701  -13.1039
            17  C1d C     7.2839  -11.0280
            18  C1a C     6.5633  -10.6177
            19  C7a C     2.8419  -11.9249
            20  O7a O     2.1309  -12.3433
            21  C2c C     2.8351  -11.0999
            22  C1a C     3.5462  -10.6815
            23  C2b C     2.1173  -10.6933
            24  C1a C     1.4062  -11.1117
            25  O1a O     8.0087  -11.3852
            26  C1a C     7.9954  -10.6104
            27  O1a O     7.2714  -10.2239
            28  O1a O     8.0053  -13.0944
BOND        29
            1     6  12 1 #Up
            2    10  13 1
            3    13  14 1
            4    14  15 1
            5    14  16 2
            6    15   1 1
            7    15  17 1
            8    17  18 1
            9     7  11 1
            10    8   9 1
            11   12  19 1
            12    1   2 1
            13   19  20 2
            14    3   4 1
            15   19  21 1
            16    3   5 1
            17   21  22 1
            18    3   6 1
            19   21  23 2
            20    4   7 1
            21   23  24 1
            22    4   8 1
            23    5   9 2
            24   15  25 1 #Up
            25   17  26 1
            26    5  10 1
            27   17  27 1
            28    6  11 1
            29    1  28 1 #Down


entry: C10300
name: --- - Aristolindiquinone
formula: C12H10O4
kcf:
ATOM        16
            1   C8y C    -0.2690    0.4172
            2   C8y C    -0.2724   -0.4103
            3   C5x C     0.4517    0.8276
            4   C8y C    -0.9862    0.8310
            5   C5x C     0.4448   -0.8310
            6   C8y C    -0.9862   -0.8276
            7   C2y C     1.1690    0.4138
            8   O5x O     0.4552    1.6586
            9   C8x C    -1.7035    0.4172
            10  C1a C    -0.9862    1.6586
            11  C2y C     1.1655   -0.4172
            12  O5x O     0.4414   -1.6586
            13  C8x C    -1.7035   -0.4103
            14  O1a O    -0.9828   -1.6552
            15  O1a O     1.8862    0.8207
            16  C1a C     1.8793   -0.8379
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            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   11  16 1
            16    7  11 2
            17    9  13 1


entry: C10301
name: --- - Europine - 9-Lasiocarpylheliotridine
formula: C16H27NO6
kcf:
ATOM        23
            1   C1c C     5.7176  -11.4191
            2   C1a C     6.4320  -11.0066
            3   C1d C     5.0031  -11.0066
            4   C1y C     2.0824  -12.5376
            5   C2y C     2.8583  -12.2549
            6   N1y N     2.1066  -13.3618
            7   C1y C     1.2790  -12.3135
            8   C2x C     3.3652  -12.9066
            9   C1b C     2.8548  -11.4273
            10  C1x C     2.9031  -13.5928
            11  C1x C     1.3342  -13.6514
            12  C1x C     0.8169  -13.0066
            13  O1a O     1.2721  -11.4824
            14  O7a O     3.5721  -11.0100
            15  C7a C     4.2859  -11.4238
            16  O7a O     4.2824  -12.2514
            17  O1a O     5.6804  -10.5755
            18  O2a O     5.7176  -12.2441
            19  C1a C     6.4320  -12.6566
            20  C1d C     4.9970  -10.1786
            21  C1a C     4.2755   -9.7652
            22  C1a C     5.7084   -9.7627
            23  O1a O     4.9754   -9.3496
BOND        24
            1     5   8 2
            2     5   9 1
            3     6  10 1
            4     6  11 1
            5     7  12 1
            6     7  13 1 #Down
            7     9  14 1
            8    14  15 1
            9    15   3 1
            10   15  16 2
            11    8  10 1
            12   11  12 1
            13    3  17 1 #Up
            14    1   2 1
            15    1  18 1 #Down
            16   18  19 1
            17    1   3 1
            18    3  20 1 #Down
            19    4   5 1
            20   20  21 1
            21    4   6 1
            22   20  22 1
            23    4   7 1
            24   20  23 1


entry: C10302
name: --- - Arnebinone
formula: C18H22O4
kcf:
ATOM        22
            1   C2y C    -0.3276    0.4379
            2   C2y C    -0.3310   -0.3897
            3   C1z C    -1.0414    0.8517
            4   C5x C     0.3931    0.8483
            5   C1y C    -1.0414   -0.8069
            6   C5x C     0.3862   -0.8103
            7   C1x C    -1.7621    0.4379
            8   C2b C    -1.4621    1.5724
            9   C1a C    -0.6345    1.5724
            10  C2y C     1.1103    0.4310
            11  O5x O     0.3966    1.6759
            12  C1x C    -1.7621   -0.3897
            13  C2c C    -1.0414   -1.6379
            14  C2y C     1.1069   -0.3966
            15  O5x O     0.3828   -1.6379
            16  C2a C    -1.0552    2.2931
            17  O2a O     1.8310    0.8414
            18  C1a C    -1.7586   -2.0517
            19  C2a C    -0.3207   -2.0483
            20  O2a O     1.8241   -0.8172
            21  C1a C     2.5483    0.4276
            22  C1a C     2.5448   -0.4034
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Either
            8     3   9 1 #Either
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    5  13 1 #Either
            13    6  14 1
            14    6  15 2
            15    8  16 2
            16   10  17 1
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20   17  21 1
            21   20  22 1
            22    7  12 1
            23   10  14 2


entry: C10303
name: --- - Aurantio-obtusin beta-D-glucoside
formula: C23H24O12
kcf:
ATOM        35
            1   C8y C     0.7586   -0.6690
            2   C8y C     0.7621    0.1586
            3   C5x C     1.4759   -1.0862
            4   C8x C     0.0448   -1.0828
            5   C5x C     1.4828    0.5724
            6   C8y C     0.0448    0.5759
            7   C8y C     2.1931   -0.6759
            8   O5x O     1.4724   -1.9138
            9   C8y C    -0.6759   -0.6690
            10  C8y C     2.2000    0.1517
            11  O5x O     1.4862    1.4000
            12  C8y C    -0.6759    0.1586
            13  O1a O     0.0448    1.4034
            14  C8x C     2.9000   -1.0931
            15  O2a O    -1.3931   -1.0828
            16  C8y C     2.9138    0.5621
            17  O2a O    -1.3931    0.5759
            18  C8y C     3.6207   -0.6862
            19  C1y C    -2.1138   -0.6690
            20  C8y C     3.6276    0.1414
            21  O2a O     2.9241    1.3897
            22  C1a C    -1.4000    1.4103
            23  C1a C     4.3345   -1.1069
            24  O2x O    -2.1172    0.1586
            25  C1y C    -2.8276   -1.0862
            26  O1a O     4.3517    0.5517
            27  C1a C     3.6448    1.7966
            28  C1y C    -2.8379    0.5724
            29  C1y C    -3.5448   -0.6759
            30  O1a O    -2.8241   -1.9138
            31  C1y C    -3.5483    0.1517
            32  C1b C    -2.8414    1.4000
            33  O1a O    -4.2621   -1.0931
            34  O1a O    -4.2690    0.5655
            35  O1a O    -3.5586    1.8103
BOND        38
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   19  15 1 #Up
            19   16  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 1
            25   20  26 1
            26   21  27 1
            27   24  28 1
            28   25  29 1
            29   25  30 1 #Down
            30   28  31 1
            31   28  32 1 #Up
            32   29  33 1 #Up
            33   31  34 1 #Down
            34   32  35 1
            35    7  10 2
            36    9  12 1
            37   18  20 1
            38   29  31 1


entry: C10304
name: --- - Fulvine
formula: C16H23NO5
kcf:
ATOM        22
            1   C1y C     0.1862   -1.4621
            2   C1y C    -0.6000   -1.2138
            3   N1y N     0.1862   -2.2862
            4   C2y C     0.9345   -1.1586
            5   C1x C    -1.0828   -1.8862
            6   O7x O    -0.5345   -0.3690
            7   C1x C    -0.5931   -2.5483
            8   C1x C     0.9690   -2.5414
            9   C2x C     1.4517   -1.8759
            10  C1x C     0.7207   -0.3655
            11  C7x C    -1.1138    0.2138
            12  O7x O     1.3035    0.2138
            13  C1y C    -0.8966    1.0103
            14  O7x O    -1.9379    0.2207
            15  C7x C     1.0966    1.0103
            16  C1z C    -0.3138    1.5931
            17  C1a C    -1.6172    1.4241
            18  C1y C     0.5138    1.5931
            19  O7x O     1.8069    1.4276
            20  C1a C    -0.9000    2.1828
            21  O1a O    -0.3172    2.4207
            22  C1a C     0.7241    2.3931
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
            8     4   9 2
            9     4  10 1
            10    6  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Down
            17   15  18 1
            18   15  19 2
            19   16  20 1 #Down
            20   16  21 1 #Up
            21   18  22 1 #Down
            22    5   7 1
            23    8   9 1
            24   16  18 1


entry: C10305
name: --- - Barbaloin - Aloin
formula: C21H22O9
kcf:
ATOM        30
            1   C1y C     9.2527   -8.2122
            2   C8y C     9.9699   -7.8018
            3   C8y C     8.5355   -7.7984
            4   C1y C     9.2527   -9.0432
            5   C8y C     9.9768   -6.9742
            6   C8x C    10.6837   -8.2191
            7   C8y C     8.5389   -6.9673
            8   C8x C     7.8217   -8.2087
            9   O2x O     8.5320   -9.4536
            10  C1y C     9.9699   -9.4570
            11  C5x C     9.2596   -6.5536
            12  C8y C    10.6975   -6.5639
            13  C8y C    11.4044   -7.8156
            14  C8y C     7.8217   -6.5501
            15  C8x C     7.1079   -7.7984
            16  C1y C     8.5320  -10.2811
            17  C1y C     9.9699  -10.2846
            18  O1a O    10.6906   -9.0398
            19  O5x O     9.2630   -5.7260
            20  C8x C    11.4113   -6.9880
            21  O1a O    10.7044   -5.7363
            22  C1b C    12.1182   -8.2329
            23  C8x C     7.1079   -6.9673
            24  O1a O     7.8251   -5.7225
            25  C1y C     9.2492  -10.6949
            26  C1b C     7.8113  -10.6949
            27  O1a O    10.6872  -10.6984
            28  O1a O    12.8355   -7.8260
            29  O1a O     9.2492  -11.5260
            30  O1a O     7.8094  -11.5199
BOND        33
            1     4   1 1
            2     2   5 2
            3     2   6 1
            4     3   7 2
            5     3   8 1
            6     4   9 1
            7     4  10 1
            8     5  11 1
            9     5  12 1
            10    6  13 2
            11    7  14 1
            12    8  15 2
            13    9  16 1
            14   10  17 1
            15   10  18 1 #Down
            16   11  19 2
            17   12  20 2
            18   12  21 1
            19   13  22 1
            20   14  23 2
            21   14  24 1
            22   16  25 1
            23   16  26 1 #Up
            24   17  27 1 #Up
            25   22  28 1
            26   25  29 1 #Down
            27    7  11 1
            28   13  20 1
            29   15  23 1
            30   17  25 1
            31   26  30 1
            32    1   2 1
            33    1   3 1


entry: C10306
name: --- - Bikaverin
formula: C20H14O8
kcf:
ATOM        28
            1   C8y C    -0.0966    0.3931
            2   C8y C    -0.1034   -0.4345
            3   C8y C     0.6241    0.8000
            4   C8y C    -0.8138    0.8103
            5   C8y C     0.6069   -0.8552
            6   O2x O    -0.8207   -0.8483
            7   C8y C     1.3379    0.3828
            8   O1a O     0.6310    1.6276
            9   C8y C    -1.5345    0.4000
            10  O5x O    -0.8103    1.6379
            11  C8y C     1.3241   -0.4448
            12  O1a O     0.6034   -1.6828
            13  C8y C    -1.5379   -0.4276
            14  C5x C     2.0586    0.7828
            15  C8y C    -2.2517    0.8138
            16  C5x C     2.0345   -0.8724
            17  C8x C    -2.2517   -0.8448
            18  C2x C     2.7655    0.3621
            19  O5x O     2.0724    1.6103
            20  C8x C    -2.9655    0.4000
            21  C1a C    -2.2483    1.6414
            22  C2y C     2.7552   -0.4655
            23  O5x O     2.0241   -1.7000
            24  C8y C    -2.9655   -0.4276
            25  O2a O     3.4655   -0.8931
            26  O2a O    -3.6862   -0.8448
            27  C1a C     4.1897   -0.4862
            28  C1a C    -4.4034   -0.4310
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 2
            20   15  21 1
            21   16  22 1
            22   16  23 2
            23   17  24 2
            24   22  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28    7  11 2
            29    9  13 2
            30   18  22 2
            31   20  24 1


entry: C10307
name: --- - Cascaroside A
formula: C27H32O14
kcf:
ATOM        41
            1   C1y C     9.1259   -7.7083
            2   C8y C     8.4155   -7.2911
            3   C8y C     9.8431   -7.2945
            4   C1y C     9.1259   -8.5359
            5   C8y C     8.4190   -6.4635
            6   C8x C     7.7017   -7.7049
            7   C8y C     9.8500   -6.4669
            8   C8x C    10.5569   -7.7117
            9   O2x O     8.4121   -8.9462
            10  C1y C     9.8431   -8.9497
            11  C8y C     7.7017   -6.0462
            12  C5x C     9.1328   -6.0497
            13  C8x C     6.9810   -7.2911
            14  C8y C    10.5707   -6.0600
            15  C8y C    11.2776   -7.3083
            16  C1y C     8.4086   -9.7773
            17  C1y C     9.8431   -9.7807
            18  O1a O    10.5638   -8.5324
            19  O2a O     7.7017   -5.2152
            20  C8x C     6.9810   -6.4635
            21  O5x O     9.1362   -5.2186
            22  C8x C    11.2845   -6.4807
            23  O1a O    10.5776   -5.2290
            24  C1b C    11.9914   -7.7255
            25  C1y C     9.1224  -10.1911
            26  C1b C     7.6914  -10.1876
            27  O1a O    10.5603  -10.1945
            28  C1y C     6.9845   -4.8014
            29  O1a O    12.7155   -7.3221
            30  O1a O     9.1224  -11.0186
            31  O2x O     6.9879   -3.9773
            32  C1y C     6.2707   -5.2186
            33  C1y C     6.2707   -3.5600
            34  C1y C     5.5500   -4.8048
            35  O1a O     6.2707   -6.0462
            36  C1y C     5.5534   -3.9738
            37  C1b C     6.2707   -2.7293
            38  O1a O     4.8328   -5.2152
            39  O1a O     4.8328   -3.5566
            40  O1a O     7.6881  -11.0126
            41  O1a O     5.5562   -2.3168
BOND        45
            1     2   5 2
            2     2   6 1
            3     3   7 2
            4     3   8 1
            5     4   9 1
            6     4  10 1
            7     5  11 1
            8     5  12 1
            9     6  13 2
            10    7  14 1
            11    8  15 2
            12    9  16 1
            13   10  17 1
            14   10  18 1 #Down
            15   11  19 1
            16   11  20 2
            17   12  21 2
            18   14  22 2
            19   14  23 1
            20   15  24 1
            21   16  25 1
            22   16  26 1 #Up
            23   17  27 1 #Up
            24   28  19 1 #Up
            25   24  29 1
            26   25  30 1 #Down
            27   28  31 1
            28   28  32 1
            29   31  33 1
            30   32  34 1
            31   32  35 1 #Down
            32   33  36 1
            33   33  37 1 #Up
            34   34  38 1 #Up
            35   36  39 1 #Down
            36    7  12 1
            37   13  20 1
            38   15  22 1
            39   17  25 1
            40   34  36 1
            41   26  40 1
            42    1   2 1
            43   37  41 1
            44    1   3 1
            45    4   1 1


entry: C10308
name: --- - Cassiamin C
formula: C30H18O8
kcf:
ATOM        38
            1   C8y C    -1.7897    0.2241
            2   C8y C    -1.7828    1.0517
            3   C8y C    -1.0759   -0.1931
            4   C5x C    -2.5069   -0.1862
            5   C5x C    -2.5000    1.4724
            6   C8x C    -1.0621    1.4621
            7   C8y C    -0.3552    0.2138
            8   O1a O    -1.0862   -1.0207
            9   C8y C    -3.2241    0.2310
            10  O5x O    -2.5069   -1.0138
            11  C8y C    -3.2207    1.0586
            12  O5x O    -2.4966    2.3000
            13  C8y C    -0.3483    1.0379
            14  C8y C     0.3552   -0.2069
            15  C8y C    -3.9345   -0.1828
            16  C8x C    -3.9345    1.4759
            17  C1a C     0.3690    1.4483
            18  C8y C     1.0724    0.2034
            19  C8y C     0.3448   -1.0345
            20  C8x C    -4.6552    0.2310
            21  O1a O    -3.9345   -1.0138
            22  C8x C    -4.6552    1.0586
            23  C8y C     1.7897   -0.2172
            24  O1a O     1.0793    1.0310
            25  C8x C     1.0586   -1.4552
            26  C1a C    -0.3759   -1.4414
            27  C8y C     1.7793   -1.0448
            28  C5x C     2.5103    0.1897
            29  C5x C     2.4966   -1.4690
            30  C8y C     3.2276   -0.2310
            31  O5x O     2.5207    1.0172
            32  C8y C     3.2138   -1.0586
            33  O5x O     2.4897   -2.2966
            34  C8y C     3.9483    0.1724
            35  C8x C     3.9241   -1.4828
            36  C8x C     4.6621   -0.2517
            37  O1a O     3.9621    1.0000
            38  C8x C     4.6483   -1.0793
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 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   15  20 2
            20   15  21 1
            21   16  22 2
            22   18  23 1
            23   18  24 1
            24   19  25 2
            25   19  26 1
            26   23  27 2
            27   23  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   29  33 2
            33   30  34 1
            34   32  35 1
            35   34  36 2
            36   34  37 1
            37   35  38 2
            38    7  13 1
            39    9  11 2
            40   20  22 1
            41   25  27 1
            42   30  32 2
            43   36  38 1


entry: C10309
name: --- - Cercosporin
formula: C29H26O10
kcf:
ATOM        39
            1   C8y C    -0.6207    0.8207
            2   C8y C     0.0931    0.4103
            3   C8y C    -1.3379    0.4138
            4   C8y C    -0.6172    1.6517
            5   C8y C     0.0897   -0.4138
            6   C2y C     0.8172    0.8138
            7   C8y C    -1.3345   -0.4138
            8   C8y C    -2.0517    0.8207
            9   C5x C     0.1034    2.0655
            10  C8y C    -1.3345    2.0655
            11  C8y C    -0.6241   -0.8241
            12  C2y C     0.8000   -0.8276
            13  C2y C     0.8207    1.6448
            14  C1b C     1.5276    0.4069
            15  C8y C    -2.0414   -0.8241
            16  C8x C    -2.0517    1.6517
            17  O2x O    -2.8552    0.6069
            18  O5x O     0.1069    2.8931
            19  O1a O    -1.3345    2.8966
            20  C8y C    -0.6241   -1.6448
            21  C2y C     0.8000   -1.6517
            22  C1b C     1.5207   -0.4138
            23  O2a O     1.5379    2.0586
            24  C1c C     2.2448    0.8207
            25  C8x C    -2.0414   -1.6448
            26  O2x O    -2.8448   -0.6034
            27  C1x C    -3.4448    0.0207
            28  C5x C     0.0862   -2.0586
            29  C8y C    -1.3379   -2.0517
            30  O2a O     1.5172   -2.0655
            31  C1c C     2.2379   -0.8345
            32  C1a C     1.5345    2.8862
            33  C1a C     2.9621    0.4138
            34  O1a O     2.2448    1.6517
            35  O5x O     0.0828   -2.8862
            36  O1a O    -1.3379   -2.8828
            37  C1a C     1.5138   -2.8966
            38  C1a C     2.9552   -0.4138
            39  O1a O     2.2414   -1.6621
BOND        44
            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 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 2
            15    8  16 1
            16    8  17 1
            17    9  18 2
            18   10  19 1
            19   11  20 2
            20   12  21 2
            21   12  22 1
            22   13  23 1
            23   14  24 1
            24   15  25 1
            25   15  26 1
            26   17  27 1
            27   20  28 1
            28   20  29 1
            29   21  30 1
            30   22  31 1
            31   23  32 1
            32   24  33 1
            33   24  34 1 #Up
            34   28  35 2
            35   29  36 1
            36   30  37 1
            37   31  38 1
            38   31  39 1 #Down
            39    7  11 1
            40    9  13 1
            41   10  16 2
            42   21  28 1
            43   25  29 2
            44   26  27 1


entry: C10310
name: --- - Chimaphylin - Chimaphilin
formula: C12H10O2
kcf:
ATOM        14
            1   C8y C    -0.1034    0.3000
            2   C8y C    -0.1069   -0.5310
            3   C5x C     0.6172    0.7103
            4   C8x C    -0.8172    0.7138
            5   C5x C     0.6103   -0.9483
            6   C8x C    -0.8172   -0.9448
            7   C2y C     1.3345    0.2931
            8   O5x O     0.6207    1.5379
            9   C8y C    -1.5379    0.3000
            10  C2x C     1.3310   -0.5345
            11  O5x O     0.6069   -1.7793
            12  C8x C    -1.5379   -0.5310
            13  C1a C     2.0552    0.7034
            14  C1a C    -2.2586    0.7138
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 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14    7  10 2
            15    9  12 1


entry: C10311
name: --- - 7-Chloroemodin
formula: C15H9ClO5
kcf:
ATOM        21
            1   C8y C    -0.5828   -0.5276
            2   C8y C    -0.5793    0.3034
            3   C5x C     0.1345   -0.9448
            4   C8x C    -1.2966   -0.9414
            5   C5x C     0.1414    0.7138
            6   C8y C    -1.2966    0.7172
            7   C8y C     0.8517   -0.5310
            8   O5x O     0.1310   -1.7759
            9   C8y C    -2.0172   -0.5276
            10  C8y C     0.8586    0.2966
            11  O5x O     0.1448    1.5414
            12  C8y C    -2.0172    0.3034
            13  O1a O    -1.2966    1.5448
            14  C8x C     1.5621   -0.9517
            15  O1a O    -2.7345   -0.9448
            16  C8y C     1.5793    0.7034
            17  X   Cl   -2.7345    0.7172
            18  C8y C     2.2828   -0.5414
            19  C8x C     2.2897    0.2828
            20  O1a O     1.5862    1.5310
            21  C1a C     2.9931   -0.9655
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   16  19 2
            19   16  20 1
            20   18  21 1
            21    7  10 2
            22    9  12 1
            23   18  19 1


entry: C10312
name: --- - Chrysazin - Danthron - 1,8-Dihydroxyanthraquinone
formula: C14H8O4
kcf:
ATOM        18
            1   C8y C    -0.7172    0.2379
            2   C8y C    -0.7207   -0.5931
            3   C5x C     0.0034    0.6448
            4   C8y C    -1.4345    0.6483
            5   C5x C    -0.0034   -1.0138
            6   C8x C    -1.4345   -1.0103
            7   C8y C     0.7207    0.2310
            8   O5x O     0.0069    1.4759
            9   C8x C    -2.1552    0.2379
            10  O1a O    -1.4310    1.4793
            11  C8y C     0.7138   -0.5966
            12  O5x O    -0.0069   -1.8414
            13  C8x C    -2.1552   -0.5931
            14  C8y C     1.4414    0.6345
            15  C8x C     1.4241   -1.0172
            16  C8x C     2.1552    0.2172
            17  O1a O     1.4483    1.4655
            18  C8x C     2.1448   -0.6103
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14   11  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 2
            18    7  11 2
            19    9  13 1
            20   16  18 1


entry: C10313
name: --- - Chryso-obtusin glucoside
formula: C25H28O12
kcf:
ATOM        37
            1   C8y C     9.7991   -4.9828
            2   C8y C     9.7957   -5.8138
            3   C8y C     9.0819   -4.5655
            4   C5x C    10.5198   -4.5690
            5   C5x C    10.5129   -6.2276
            6   C8x C     9.0819   -6.2241
            7   C8y C     8.3681   -4.9828
            8   O2a O     9.0853   -3.7379
            9   C8y C    11.2371   -4.9897
            10  O5x O    10.5233   -3.7414
            11  C8y C    11.2302   -5.8172
            12  O5x O    10.5129   -7.0586
            13  C8y C     8.3681   -5.8138
            14  O2a O     7.6474   -4.5655
            15  C1a C     8.3716   -3.3241
            16  C8y C    11.9578   -4.5793
            17  C8x C    11.9440   -6.2345
            18  O2a O     7.6474   -6.2241
            19  C1a C     6.9302   -4.9828
            20  C8y C    12.6716   -5.0034
            21  O2a O    11.9647   -3.7517
            22  C8y C    12.6612   -5.8310
            23  C1a C     6.9302   -5.8138
            24  O2a O    13.3902   -4.5914
            25  C1a C    13.3784   -6.2483
            26  C1y C    14.1050   -5.0152
            27  O2x O    14.0947   -5.8449
            28  C1y C    14.8242   -4.6058
            29  C1y C    14.8084   -6.2640
            30  C1y C    15.5409   -5.0267
            31  O1a O    14.8640   -3.8154
            32  C1y C    15.5336   -5.8581
            33  C1b C    14.8027   -7.0925
            34  O1a O    16.2661   -4.6207
            35  O1a O    16.2454   -6.2801
            36  C1a C    12.6826   -3.3452
            37  O1a O    15.5144   -7.5099
BOND        40
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 2
            9     5  11 1
            10    5  12 2
            11    6  13 2
            12    7  14 1
            13    8  15 1
            14    9  16 1
            15   11  17 1
            16   13  18 1
            17   14  19 1
            18   16  20 2
            19   16  21 1
            20   17  22 2
            21   18  23 1
            22   20  24 1
            23   22  25 1
            24   26  24 1 #Up
            25   26  27 1
            26   26  28 1
            27   27  29 1
            28   28  30 1
            29   28  31 1 #Down
            30   29  32 1
            31   29  33 1 #Up
            32   30  34 1 #Up
            33   32  35 1 #Down
            34    7  13 1
            35    9  11 2
            36   20  22 1
            37   30  32 1
            38   21  36 1
            39    1   2 2
            40   33  37 1


entry: C10314
name: --- - Chrysophanic acid 9-anthrone - Chrysophanol anthrone - Chrysarobin
formula: C15H12O3
kcf:
ATOM        18
            1   C8y C     0.5517   -0.6448
            2   C8y C     0.5586    0.1828
            3   C1x C    -0.1655   -1.0552
            4   C8x C     1.2655   -1.0621
            5   C5x C    -0.1586    0.6034
            6   C8y C     1.2793    0.5931
            7   C8y C    -0.8828   -0.6379
            8   C8y C     1.9862   -0.6552
            9   C8y C    -0.8793    0.1897
            10  O5x O    -0.1552    1.4310
            11  C8x C     1.9931    0.1690
            12  O1a O     1.2862    1.4207
            13  C8x C    -1.5897   -1.0517
            14  C1a C     2.7000   -1.0759
            15  C8y C    -1.5897    0.6069
            16  C8x C    -2.3103   -0.6379
            17  C8x C    -2.3103    0.1897
            18  O1a O    -1.5897    1.4345
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   13  16 2
            16   15  17 2
            17   15  18 1
            18    7   9 2
            19    8  11 1
            20   16  17 1


entry: C10315
name: --- - Chrysophanol - Chrysophanic acid - 1,8-Dihydroxy-3-methylanthraquinone
formula: C15H10O4
kcf:
ATOM        19
            1   C8y C     0.5621   -0.5414
            2   C8y C     0.5690    0.2862
            3   C5x C    -0.1552   -0.9586
            4   C8x C     1.2724   -0.9655
            5   C5x C    -0.1483    0.7000
            6   C8y C     1.2897    0.6897
            7   C8y C    -0.8724   -0.5379
            8   O5x O    -0.1586   -1.7862
            9   C8y C     1.9931   -0.5552
            10  C8y C    -0.8690    0.2897
            11  O5x O    -0.1448    1.5310
            12  C8x C     2.0035    0.2724
            13  O1a O     1.2966    1.5207
            14  C8x C    -1.5793   -0.9552
            15  C1a C     2.7103   -0.9793
            16  C8y C    -1.5793    0.7034
            17  C8x C    -2.3000   -0.5379
            18  C8x C    -2.3000    0.2897
            19  O1a O    -1.5793    1.5310
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   14  17 2
            17   16  18 2
            18   16  19 1
            19    7  10 2
            20    9  12 1
            21   17  18 1


entry: C10316
name: --- - Chrysophanol 8-O-beta-D-glucoside - Chrysophanol 8-glucoside
formula: C21H20O9
kcf:
ATOM        30
            1   C8y C    12.9930   -6.5740
            2   C8y C    12.9895   -7.4016
            3   C8y C    12.2758   -6.1602
            4   C5x C    13.7137   -6.1637
            5   C5x C    13.7068   -7.8223
            6   C8x C    12.2758   -7.8189
            7   O2a O    12.2792   -5.3326
            8   C8x C    11.5551   -6.5740
            9   C8y C    14.4309   -6.5809
            10  O5x O    13.7171   -5.3361
            11  C8y C    14.4240   -7.4051
            12  O5x O    13.7033   -8.6499
            13  C8x C    11.5551   -7.4016
            14  C1y C    11.5551   -4.9120
            15  C8y C    15.1516   -6.1740
            16  C8x C    15.1344   -7.8292
            17  O2x O    11.5516   -4.0809
            18  C1y C    10.8413   -5.3326
            19  C8x C    15.8585   -6.5913
            20  O1a O    15.1585   -5.3464
            21  C8y C    15.8516   -7.4189
            22  C1y C    10.8309   -3.6740
            23  C1y C    10.1206   -4.9189
            24  O1a O    10.8447   -6.1602
            25  C1a C    16.5654   -7.8430
            26  C1y C    10.1137   -4.0878
            27  C1b C    10.8275   -2.8430
            28  O1a O     9.4068   -5.3395
            29  O1a O     9.3999   -3.6809
            30  O1a O    10.1113   -2.4334
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13   14   7 1 #Up
            14    9  15 1
            15   11  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Down
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   23  28 1 #Up
            28   26  29 1 #Down
            29    8  13 1
            30    9  11 2
            31   19  21 1
            32   23  26 1
            33   27  30 1


entry: C10317
name: --- - Coleone A
formula: C20H22O6
kcf:
ATOM        26
            1   C8y C    -0.8931    0.3345
            2   C8y C    -0.8897   -0.4931
            3   C1z C    -1.6828    0.5897
            4   C8y C    -0.1690    0.7483
            5   C8y C    -0.1690   -0.9103
            6   O2x O    -1.6793   -0.7552
            7   C1y C    -2.1655   -0.0828
            8   C1b C    -2.4035    1.0035
            9   C1a C    -1.2690    1.3103
            10  C8y C     0.5448    0.3345
            11  C1a C    -0.1690    1.5759
            12  C8y C     0.5414   -0.4931
            13  O1a O    -0.1690   -1.7414
            14  O1a O    -2.9931   -0.0862
            15  C2b C    -3.1207    0.5897
            16  C5x C     1.2655    0.7448
            17  C5x C     1.2586   -0.9138
            18  C2a C    -3.8310    1.0035
            19  C2y C     1.9828    0.3276
            20  O5x O     1.2690    1.5724
            21  C2y C     1.9793   -0.5000
            22  O5x O     1.2552   -1.7414
            23  O1a O     2.7034    0.7379
            24  C1c C     2.6931   -0.9138
            25  C1a C     3.4069   -0.4966
            26  C1a C     2.6931   -1.7448
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 #Down
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    7  14 1 #Either
            14    8  15 1
            15   10  16 1
            16   12  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   17  22 2
            22   19  23 1
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26    6   7 1
            27   10  12 2
            28   19  21 2


entry: C10318
name: --- - Conocurvone
formula: C60H56O11
kcf:
ATOM        71
            1   C2y C    -1.1345   -0.1207
            2   C2y C    -1.1276    0.5483
            3   C2y C    -0.5552   -0.4655
            4   C5x C    -1.7207   -0.4517
            5   C2y C    -0.5414    0.8793
            6   C5x C    -1.7035    0.8897
            7   C5x C     0.0310   -0.1310
            8   C2y C    -0.5586   -1.1414
            9   C8y C    -2.2966   -0.1103
            10  O5x O    -1.7276   -1.1276
            11  C5x C     0.0414    0.5414
            12  C2y C    -0.5414    1.5552
            13  C8y C    -2.2897    0.5621
            14  O5x O    -1.6965    1.5655
            15  C8y C     0.6172   -0.4724
            16  O5x O    -0.5586    0.2103
            17  C5x C     0.0241   -1.4828
            18  O1a O    -1.1448   -1.4759
            19  C8y C    -2.8793   -0.4483
            20  C8y C     0.6276    0.8793
            21  O5x O     0.6276    0.2034
            22  C5x C     0.0448    1.8931
            23  O1a O    -1.1241    1.8931
            24  C8x C    -2.8724    0.9000
            25  C8y C     0.6103   -1.1448
            26  C8x C     1.2034   -0.1414
            27  O5x O     0.0241   -2.1586
            28  C8y C    -3.4621   -0.1069
            29  C2x C    -2.8793   -1.1241
            30  C8y C     0.6276    1.5517
            31  C8x C     1.2103    0.5414
            32  O5x O     0.0448    2.5690
            33  C8x C    -3.4586    0.5690
            34  C8y C     1.1897   -1.4828
            35  C8x C     1.7828   -0.4828
            36  O2x O    -4.0517   -0.4448
            37  C2x C    -3.4621   -1.4586
            38  C8y C     1.2138    1.8897
            39  C8x C     1.7931    0.8759
            40  C8y C     1.7759   -1.1586
            41  C2x C     1.1793   -2.1586
            42  C1z C    -4.0517   -1.1241
            43  C8y C     1.7897    1.5483
            44  C2x C     1.2172    2.5621
            45  O2x O     2.3552   -1.5000
            46  C2x C     1.7586   -2.5035
            47  C1b C    -4.6379   -1.4586
            48  C1a C    -4.6379   -0.7828
            49  O2x O     2.3759    1.8793
            50  C2x C     1.8000    2.8897
            51  C1z C     2.3448   -2.1724
            52  C1b C    -5.2241   -1.1276
            53  C1z C     2.3793    2.5517
            54  C1b C     2.9276   -2.5207
            55  C1a C     2.3379   -2.8483
            56  C2b C    -5.8035   -1.4621
            57  C1b C     2.9690    2.8828
            58  C1a C     2.3759    3.2310
            59  C1b C     3.5034   -2.1793
            60  C2c C    -6.3897   -1.1310
            61  C1b C     3.5483    2.5448
            62  C2b C     4.0897   -2.5207
            63  C1a C    -6.9724   -1.4655
            64  C1a C    -6.3897   -0.4517
            65  C2b C     4.1345    2.8759
            66  C2c C     4.6724   -2.1793
            67  C2c C     4.7138    2.5345
            68  C1a C     5.2586   -2.5207
            69  C1a C     4.6724   -1.5035
            70  C1a C     5.3035    2.8655
            71  C1a C     4.7069    1.8586
BOND        79
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    7  16 2
            16    8  17 1
            17    8  18 1
            18    9  19 1
            19   11  20 1
            20   11  21 2
            21   12  22 1
            22   12  23 1
            23   13  24 1
            24   15  25 2
            25   15  26 1
            26   17  27 2
            27   19  28 2
            28   19  29 1
            29   20  30 2
            30   20  31 1
            31   22  32 2
            32   24  33 2
            33   25  34 1
            34   26  35 2
            35   28  36 1
            36   29  37 2
            37   30  38 1
            38   31  39 2
            39   34  40 2
            40   34  41 1
            41   36  42 1
            42   38  43 2
            43   38  44 1
            44   40  45 1
            45   41  46 2
            46   42  47 1 #Up
            47   42  48 1 #Down
            48   43  49 1
            49   44  50 2
            50   45  51 1
            51   47  52 1
            52   49  53 1
            53   51  54 1 #Down
            54   51  55 1 #Up
            55   52  56 1
            56   53  57 1 #Up
            57   53  58 1 #Down
            58   54  59 1
            59   56  60 2
            60   57  61 1
            61   59  62 1
            62   60  63 1
            63   60  64 1
            64   61  65 1
            65   62  66 2
            66   65  67 2
            67   66  68 1
            68   66  69 1
            69   67  70 1
            70   67  71 1
            71    9  13 2
            72   17  25 1
            73   22  30 1
            74   28  33 1
            75   35  40 1
            76   37  42 1
            77   39  43 1
            78   46  51 1
            79   50  53 1


entry: C10319
name: --- - Heliosupine - 7-Angelyl-9-echimidinylheliotridine
formula: C20H31NO7
kcf:
ATOM        28
            1   C1y C     4.7159  -13.0158
            2   N1y N     4.7401  -13.8434
            3   C2y C     5.4918  -12.7365
            4   C1y C     3.9125  -12.7951
            5   C1x C     3.9677  -14.1331
            6   C1x C     5.5366  -14.0710
            7   C2x C     5.9987  -13.3883
            8   C1b C     5.4884  -11.9089
            9   C1x C     3.4504  -13.4883
            10  O7a O     3.9056  -11.9607
            11  O7a O     6.2022  -11.4917
            12  C7a C     6.9194  -11.9055
            13  C1d C     7.6366  -11.4883
            14  O7a O     6.9159  -12.7331
            15  C1c C     8.3504  -11.8986
            16  C7a C     3.1877  -11.5541
            17  O7a O     2.4767  -11.9725
            18  C2c C     3.1809  -10.7291
            19  C1a C     3.8920  -10.3107
            20  C2b C     2.4631  -10.3225
            21  C1a C     1.7520  -10.7409
            22  O1a O     8.3961  -10.9728
            23  C1d C     7.6490  -10.7236
            24  C1a C     8.3634  -10.3111
            25  C1a C     6.9345  -10.3111
            26  O1a O     7.6479   -9.9309
            27  O1a O     8.3510  -12.7236
            28  C1a C     9.0643  -11.4851
BOND        29
            1    12  14 2
            2    13  15 1
            3     5   9 1
            4     6   7 1
            5    10  16 1
            6     1   2 1
            7    16  17 2
            8     1   3 1
            9    16  18 1
            10    1   4 1
            11   18  19 1
            12    2   5 1
            13   18  20 2
            14    2   6 1
            15   20  21 1
            16    3   7 2
            17   13  22 1 #Down
            18    3   8 1
            19   13  23 1
            20    4   9 1
            21   23  24 1
            22    4  10 1 #Down
            23   23  25 1
            24    8  11 1
            25   23  26 1
            26   11  12 1
            27   15  27 1 #Down
            28   12  13 1
            29   15  28 1


entry: C10320
name: --- - Cornudentanone
formula: C22H34O5
kcf:
ATOM        27
            1   C2y C    -2.3310    0.1793
            2   C1b C    -1.6207    0.5897
            3   C5x C    -3.0483    0.5897
            4   C2x C    -2.3310   -0.6517
            5   C1c C    -0.9034    0.1828
            6   C2y C    -3.7690    0.1793
            7   O5x O    -3.0483    1.4207
            8   C5x C    -3.0483   -1.0690
            9   C1b C    -0.1862    0.5931
            10  O7a O    -0.9000   -0.6483
            11  C2x C    -3.7690   -0.6517
            12  O2a O    -4.4862    0.5897
            13  O5x O    -3.0483   -1.8966
            14  C1b C     0.5310    0.1862
            15  C7a C    -0.1793   -1.0621
            16  C1a C    -5.2035    0.1793
            17  C1b C     1.2448    0.6000
            18  C1a C     0.5379   -0.6414
            19  O7a O    -0.1759   -1.8897
            20  C1b C     1.9586    0.1897
            21  C1b C     2.6759    0.6034
            22  C1b C     3.3931    0.1931
            23  C1b C     4.1103    0.6069
            24  C1b C     4.8276    0.2000
            25  C1b C     5.5448    0.6103
            26  C1b C     6.2586    0.2034
            27  C1a C     6.9724    0.6138
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Either
            10    6  11 2
            11    6  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 2
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27    8  11 1


entry: C10321
name: --- - Heliotridine
formula: C8H13NO2
kcf:
ATOM        11
            1   C1y C    -0.1759    0.0379
            2   N1y N    -0.2069   -0.7897
            3   C2y C     0.6207    0.2621
            4   C1y C    -0.9448    0.3207
            5   C1x C     0.5690   -1.0724
            6   C1x C    -1.0035   -1.0103
            7   C2x C     1.0828   -0.4276
            8   C1b C     1.0276    0.9793
            9   C1x C    -1.4586   -0.3207
            10  O1a O    -1.3655    1.0414
            11  O1a O     1.8552    0.9793
BOND        12
            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 #Down
            10    8  11 1
            11    5   7 1
            12    6   9 1


entry: C10322
name: --- - Cyperaquinone
formula: C14H10O4
kcf:
ATOM        18
            1   C8y C     0.3241   -0.5862
            2   C8y C     0.3207    0.2379
            3   C5x C    -0.3897   -1.0000
            4   O2x O     1.1069   -0.8414
            5   C5x C    -0.3897    0.6517
            6   C8x C     1.1069    0.4931
            7   C8y C    -1.1069   -0.5862
            8   O5x O    -0.3897   -1.8241
            9   C8y C     1.5931   -0.1724
            10  C8y C    -1.1035    0.2414
            11  O5x O    -0.3897    1.4759
            12  O2x O    -1.8931   -0.8414
            13  C2c C     2.3034    0.2414
            14  C8y C    -1.8897    0.4966
            15  C8x C    -2.3759   -0.1690
            16  C1a C     3.0138   -0.1690
            17  C2a C     2.3000    1.0690
            18  C1a C    -2.1414    1.2828
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18    6   9 2
            19    7  10 2
            20   14  15 2


entry: C10323
name: --- - Cypripedin
formula: C16H12O5
kcf:
ATOM        21
            1   C8y C    -0.2724   -0.4276
            2   C8y C     0.4379   -0.0138
            3   C8y C    -0.9862   -0.0103
            4   C8x C    -0.2690   -1.2552
            5   C8y C     0.4483    0.8103
            6   C5x C     1.1483   -0.4345
            7   C8y C    -1.7069   -0.4241
            8   C8x C    -0.9828    0.8172
            9   C8x C    -0.9862   -1.6655
            10  C5x C     1.1655    1.2103
            11  C8x C    -0.2621    1.2241
            12  C2x C     1.8655   -0.0276
            13  O5x O     1.1379   -1.2621
            14  C8y C    -1.7069   -1.2552
            15  O2a O    -2.4241   -0.0069
            16  C2y C     1.8724    0.7931
            17  O5x O     1.1759    2.0414
            18  O1a O    -2.4241   -1.6690
            19  C1a C    -3.1448   -0.4241
            20  O2a O     2.5966    1.2000
            21  C1a C     3.3103    0.7793
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 2
            14    7  15 1
            15   10  16 1
            16   10  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   20  21 1
            21    8  11 2
            22    9  14 1
            23   12  16 2


entry: C10324
name: --- - Heliotrine - 9-Heliotrylheliotridine
formula: C16H27NO5
kcf:
ATOM        22
            1   C1y C     3.1702  -12.9866
            2   C2y C     3.9411  -12.7115
            3   N1y N     3.1977  -13.8059
            4   C1y C     2.3784  -12.7667
            5   C2x C     4.4473  -13.3514
            6   C1b C     3.9376  -11.8922
            7   C1x C     3.9859  -14.0293
            8   C1x C     2.4294  -14.0914
            9   C1x C     1.9240  -13.4549
            10  O1a O     2.3715  -11.9440
            11  O7a O     4.6466  -11.4792
            12  C7a C     5.3555  -11.8853
            13  C1d C     6.0685  -11.4758
            14  O7a O     5.3520  -12.7081
            15  C1c C     6.7740  -11.8819
            16  C1c C     6.0616  -10.6530
            17  C1a C     6.7706  -10.2400
            18  C1a C     5.3451  -10.2434
            19  O1a O     6.9197  -10.9436
            20  C1a C     7.4793  -11.4722
            21  O2a O     6.7922  -12.7611
            22  C1a C     7.4825  -13.1055
BOND        23
            1     3   8 1
            2     4   9 1
            3     4  10 1 #Down
            4     6  11 1
            5    11  12 1
            6    12  13 1
            7    12  14 2
            8    13  15 1
            9     5   7 1
            10    8   9 1
            11   13  16 1 #Down
            12    1   2 1
            13    1   3 1
            14   16  17 1
            15   16  18 1
            16    1   4 1
            17   13  19 1 #Up
            18    2   5 2
            19   15  20 1
            20    2   6 1
            21   15  21 1 #Up
            22    3   7 1
            23   21  22 1


entry: C10325
name: --- - Deoxylapachol
formula: C15H14O2
kcf:
ATOM        17
            1   C8y C    -1.0552   -0.1690
            2   C8y C    -1.0517    0.6586
            3   C5x C    -0.3379   -0.5897
            4   C8x C    -1.7690   -0.5862
            5   C5x C    -0.3310    1.0690
            6   C8x C    -1.7690    1.0724
            7   C2y C     0.3828   -0.1759
            8   O5x O    -0.3414   -1.4172
            9   C8x C    -2.4897   -0.1690
            10  C2x C     0.3862    0.6552
            11  O5x O    -0.3276    1.9000
            12  C8x C    -2.4897    0.6586
            13  C1b C     1.0966   -0.5862
            14  C2b C     1.8069   -0.1690
            15  C2c C     2.5241   -0.5828
            16  C1a C     3.2414   -0.1655
            17  C1a C     2.5241   -1.4103
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   15  17 1
            17    7  10 2
            18    9  12 1


entry: C10326
name: --- - Indicine
formula: C15H25NO5
kcf:
ATOM        21
            1   C1y C     3.5315  -12.9902
            2   C2y C     4.3031  -12.7109
            3   N1y N     3.5590  -13.8137
            4   C1y C     2.7322  -12.7661
            5   C2x C     4.8059  -13.3592
            6   C1b C     4.2997  -11.8841
            7   C1x C     4.3480  -14.0413
            8   C1x C     2.7908  -14.0999
            9   C1x C     2.2701  -13.4551
            10  O1a O     2.7253  -11.9392
            11  O7a O     5.0128  -11.4710
            12  C7a C     5.7224  -11.8806
            13  C1d C     6.4355  -11.4676
            14  O7a O     5.7190  -12.7040
            15  C1c C     7.1486  -11.8772
            16  C1a C     7.8582  -11.4607
            17  O1a O     7.1417  -12.7005
            18  O1a O     7.2176  -10.9787
            19  C1c C     6.4332  -10.6425
            20  C1a C     7.1417  -10.2268
            21  C1a C     5.7155  -10.2303
BOND        22
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     4  10 1 #Up
            7     6  11 1
            8    11  12 1
            9    12  13 1
            10   12  14 2
            11   13  15 1
            12   15  16 1
            13   15  17 1 #Down
            14    5   7 1
            15    8   9 1
            16   13  18 1 #Down
            17    1   2 1
            18   13  19 1 #Up
            19    1   3 1
            20    1   4 1
            21   19  20 1
            22   19  21 1


entry: C10327
name: --- - Digiferrugineol - 1-Hydroxy-2-hydroxymethylanthraquinone
formula: C15H10O4
kcf:
ATOM        19
            1   C8y C     0.3034    0.2655
            2   C8y C     0.2966   -0.5621
            3   C5x C    -0.4138    0.6793
            4   C8y C     1.0241    0.6690
            5   C5x C    -0.4207   -0.9793
            6   C8x C     1.0103   -0.9828
            7   C8y C    -1.1310    0.2724
            8   O5x O    -0.4103    1.5103
            9   C8y C     1.7379    0.2517
            10  O1a O     1.0310    1.5000
            11  C8y C    -1.1345   -0.5586
            12  O5x O    -0.4207   -1.8069
            13  C8x C     1.7310   -0.5759
            14  C8x C    -1.8483    0.6828
            15  C1b C     2.4552    0.6586
            16  C8x C    -1.8483   -0.9759
            17  C8x C    -2.5690    0.2724
            18  O1a O     3.1724    0.2379
            19  C8x C    -2.5690   -0.5586
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19    7  11 2
            20    9  13 1
            21   17  19 1


entry: C10328
name: --- - Integerrimine
formula: C18H25NO5
kcf:
ATOM        24
            1   C1y C    12.0142   -8.8935
            2   C1y C    11.3142   -8.4866
            3   N1y N    12.0246   -9.5246
            4   C2y C    12.7211   -8.4970
            5   C1x C    10.6522   -9.1970
            6   O7x O    11.3142   -7.6763
            7   C1x C    11.2659   -9.9039
            8   C1x C    12.7659   -9.9039
            9   C2x C    13.3315   -9.1970
            10  C1x C    12.7211   -7.6797
            11  C7x C    10.6073   -7.2728
            12  O7x O    13.4315   -7.2797
            13  C2y C    10.6073   -6.4556
            14  O7x O     9.9073   -7.6797
            15  C7x C    13.4349   -6.4590
            16  C1x C    11.3142   -6.0487
            17  C2b C     9.9073   -6.0487
            18  C1z C    12.7280   -6.0522
            19  O7x O    14.1384   -6.0487
            20  C1y C    12.0246   -6.4556
            21  C1a C    12.3142   -5.3418
            22  O1a O    12.9418   -5.2625
            23  C1a C    12.0211   -7.2728
            24  C1a C     9.9097   -5.2237
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    6  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   18  21 1 #Down
            21   18  22 1 #Up
            22   20  23 1 #Down
            23    5   7 1
            24    8   9 1
            25   18  20 1
            26   17  24 1


entry: C10329
name: --- - 1,4-Dihydroxy-2-methylanthraquinone
formula: C15H10O4
kcf:
ATOM        19
            1   C8y C     0.4172    0.3724
            2   C8y C     0.4103   -0.4552
            3   C5x C    -0.3000    0.7897
            4   C8y C     1.1379    0.7793
            5   C5x C    -0.3069   -0.8690
            6   C8y C     1.1241   -0.8759
            7   C8y C    -1.0207    0.3793
            8   O5x O    -0.2966    1.6172
            9   C8y C     1.8517    0.3586
            10  O1a O     1.1448    1.6069
            11  C8y C    -1.0241   -0.4517
            12  O5x O    -0.3069   -1.7000
            13  C8x C     1.8448   -0.4655
            14  O1a O     1.1172   -1.7069
            15  C8x C    -1.7310    0.7931
            16  C1a C     2.5724    0.7655
            17  C8x C    -1.7310   -0.8655
            18  C8x C    -2.4517    0.3793
            19  C8x C    -2.4517   -0.4517
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            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    9  16 1
            16   11  17 1
            17   15  18 2
            18   17  19 2
            19    7  11 2
            20    9  13 1
            21   18  19 1


entry: C10330
name: --- - Intermedine - 9-(+)-Trachelanthylretronecine
formula: C15H25NO5
kcf:
ATOM        21
            1   C1y C     1.8982   -2.4861
            2   C2y C     2.6740   -2.2068
            3   N1y N     1.9257   -3.3137
            4   C1y C     1.0947   -2.2620
            5   C2x C     3.1809   -2.8551
            6   C1b C     2.6706   -1.3758
            7   C1x C     2.7189   -3.5413
            8   C1x C     1.1533   -3.5999
            9   C1x C     0.6326   -2.9551
            10  O1a O     1.0878   -1.4309
            11  O7a O     3.3878   -0.9585
            12  C7a C     4.1016   -1.3723
            13  C1d C     4.8189   -0.9551
            14  O7a O     4.0982   -2.1999
            15  C1c C     5.5361   -1.3689
            16  C1a C     6.2499   -0.9482
            17  O1a O     5.5292   -2.1964
            18  O1a O     5.6426   -0.4662
            19  C1c C     4.8153   -0.1261
            20  C1a C     5.5292    0.2898
            21  C1a C     4.0947    0.2863
BOND        22
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     4  10 1 #Up
            7     6  11 1
            8    11  12 1
            9    12  13 1
            10   12  14 2
            11   13  15 1
            12   15  16 1
            13   15  17 1 #Up
            14    5   7 1
            15    8   9 1
            16   13  18 1 #Up
            17    1   2 1
            18   13  19 1 #Down
            19    1   3 1
            20    1   4 1
            21   19  20 1
            22   19  21 1


entry: C10331
name: --- - 2,6-Dimethoxybenzoquinone
formula: C8H8O4
kcf:
ATOM        12
            1   C2y C     0.7172    0.2103
            2   C5x C     0.0000    0.6207
            3   C2x C     0.7138   -0.6207
            4   O2a O     1.4379    0.6207
            5   C2y C    -0.7207    0.2103
            6   O5x O     0.0034    1.4517
            7   C5x C     0.0000   -1.0379
            8   C1a C     2.1552    0.2034
            9   C2x C    -0.7207   -0.6207
            10  O2a O    -1.4379    0.6207
            11  O5x O     0.0034   -1.8655
            12  C1a C    -2.1552    0.2103
BOND        12
            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     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11   10  12 1
            12    7   9 1


entry: C10332
name: --- - Diospyrin
formula: C22H14O6
kcf:
ATOM        28
            1   C2y C    -0.2552    0.1483
            2   C8y C     0.4621   -0.2655
            3   C5x C    -0.9759   -0.2621
            4   C2x C    -0.2517    0.9793
            5   C8y C     1.1793    0.1448
            6   C8y C     0.4552   -1.0966
            7   C8y C    -1.6897    0.1552
            8   O5x O    -0.9793   -1.0897
            9   C5x C    -0.9690    1.3966
            10  C8y C     1.8931   -0.2724
            11  O1a O     1.1793    0.9724
            12  C8x C     1.1690   -1.5138
            13  C1a C    -0.2690   -1.5069
            14  C8y C    -1.6862    0.9828
            15  C8x C    -2.4000   -0.2586
            16  O5x O    -0.9655    2.2276
            17  C8y C     1.8897   -1.1000
            18  C5x C     2.6138    0.1345
            19  C8y C    -2.4000    1.4000
            20  C8y C    -3.1207    0.1552
            21  C5x C     2.6069   -1.5172
            22  C2x C     3.3276   -0.2793
            23  O5x O     2.6172    0.9655
            24  C8x C    -3.1207    0.9828
            25  O1a O    -2.4000    2.2310
            26  C1a C    -3.8414   -0.2586
            27  C2x C     3.3241   -1.1069
            28  O5x O     2.6034   -2.3483
BOND        31
            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 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15    9  16 2
            16   10  17 2
            17   10  18 1
            18   14  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   18  23 2
            23   19  24 2
            24   19  25 1
            25   20  26 1
            26   21  27 1
            27   21  28 2
            28    9  14 1
            29   12  17 1
            30   20  24 1
            31   22  27 2


entry: C10333
name: --- - Isatidine - Retrorsine N-oxide
formula: C18H25NO7
kcf:
ATOM        26
            1   C1y C     5.3990  -13.1922
            2   N2y N     5.4094  -13.8198
            3   C1y C     4.6990  -12.7819
            4   C2y C     6.1059  -12.7922
            5   C1x C     4.6508  -14.2026
            6   C1x C     6.1508  -14.2026
            7   O3a O     5.4025  -14.6440
            8   C1x C     4.0404  -13.4957
            9   O7x O     4.6865  -11.9708
            10  C2x C     6.7197  -13.4957
            11  C1x C     6.1059  -11.9784
            12  C7x C     3.9921  -11.5681
            13  O7x O     6.8163  -11.5750
            14  C2y C     3.9921  -10.7543
            15  O7x O     3.2921  -11.9784
            16  C7x C     6.8197  -10.7578
            17  C1x C     4.6990  -10.3440
            18  C2b C     3.2921  -10.3440
            19  C1z C     6.1128  -10.3474
            20  O7x O     7.5232  -10.3440
            21  C1y C     5.4094  -10.7543
            22  C1a C     2.5818  -10.7543
            23  C1b C     5.6990   -9.6371
            24  O1a O     6.3266   -9.5578
            25  C1a C     5.4096  -11.5793
            26  O1a O     4.8503   -9.6377
BOND        28
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     2   7 2
            6     3   8 1
            7     4  10 2
            8     4  11 1
            9     9  12 1
            10   11  13 1
            11   12  14 1
            12   12  15 2
            13   13  16 1
            14   14  17 1
            15   14  18 2
            16   16  19 1
            17   16  20 2
            18   17  21 1
            19   18  22 1
            20   19  23 1 #Down
            21   19  24 1 #Up
            22    5   8 1
            23    6  10 1
            24   19  21 1
            25    3   9 1 #Up
            26   21  25 1 #Down
            27    1   2 1
            28   23  26 1


entry: C10334
name: --- - Dothistromin
formula: C18H12O9
kcf:
ATOM        27
            1   C8y C     1.1483    0.1414
            2   C8y C     1.1379   -0.6862
            3   C1z C     1.9379    0.3862
            4   C8y C     0.4345    0.5586
            5   C8x C     0.4172   -1.0966
            6   O2x O     1.9207   -0.9552
            7   C1y C     2.4138   -0.2931
            8   C1x C     2.4345    1.0517
            9   O1a O     1.5138    1.1103
            10  C8y C    -0.2862    0.1552
            11  O1a O     0.4414    1.3897
            12  C8y C    -0.2931   -0.6724
            13  O2x O     3.2103   -0.0483
            14  C1y C     3.2207    0.7828
            15  C5x C    -1.0035    0.5690
            16  C5x C    -1.0103   -1.0897
            17  O1a O     3.9000    1.2621
            18  C8y C    -1.7241    0.1586
            19  O5x O    -1.0000    1.4000
            20  C8y C    -1.7276   -0.6690
            21  O5x O    -1.0138   -1.9172
            22  C8y C    -2.4414    0.5724
            23  C8y C    -2.4414   -1.0862
            24  C8x C    -3.1552    0.1586
            25  O1a O    -2.4379    1.4034
            26  C8x C    -3.1552   -0.6690
            27  O1a O    -2.4379   -1.9138
BOND        31
            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     3   9 1 #Up
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 2
            21   18  22 1
            22   20  23 1
            23   22  24 2
            24   22  25 1
            25   23  26 2
            26   23  27 1
            27    6   7 1
            28   10  12 2
            29   13  14 1
            30   18  20 2
            31   24  26 1


entry: C10335
name: --- - Droserone
formula: C11H8O4
kcf:
ATOM        15
            1   C8y C    -0.3379   -0.3000
            2   C8y C    -0.3345    0.5276
            3   C5x C     0.3793   -0.7207
            4   C8y C    -1.0517   -0.7172
            5   C5x C     0.3862    0.9379
            6   C8x C    -1.0517    0.9414
            7   C2y C     1.1000   -0.3069
            8   O5x O     0.3759   -1.5483
            9   C8x C    -1.7690   -0.3000
            10  O1a O    -1.0483   -1.5448
            11  C2y C     1.1035    0.5241
            12  O5x O     0.3897    1.7690
            13  C8x C    -1.7690    0.5276
            14  O1a O     1.8138   -0.7241
            15  C1a C     1.8207    0.9310
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14   11  15 1
            15    7  11 2
            16    9  13 1


entry: C10336
name: --- - Isolycopsamine
formula: C15H25NO5
kcf:
ATOM        21
            1   C1y C     6.1419  -12.7788
            2   C1y C     5.3419  -12.5512
            3   N1y N     6.1695  -13.6064
            4   C2y C     6.9212  -12.4926
            5   C1x C     4.8833  -13.2443
            6   C1x C     5.4040  -13.8926
            7   C1x C     6.9661  -13.8339
            8   C2x C     7.4316  -13.1477
            9   C1b C     6.9178  -11.6650
            10  O1a O     7.6350  -11.2512
            11  O7a O     5.3347  -11.7191
            12  C7a C     4.6212  -11.3064
            13  O7a O     3.9064  -11.7182
            14  C1d C     4.6220  -10.4814
            15  C1c C     3.9079  -10.0682
            16  C1c C     5.3368  -10.0695
            17  O1a O     5.3923  -10.8475
            18  C1a C     6.0509  -10.4827
            19  C1a C     5.3376   -9.2445
            20  C1a C     3.9086   -9.2432
            21  O1a O     3.1930  -10.4801
BOND        22
            1     7   8 1
            2     2  11 1 #Up
            3     1   2 1
            4    11  12 1
            5     1   3 1
            6    12  13 2
            7     1   4 1
            8    12  14 1
            9     2   5 1
            10   14  15 1
            11    3   6 1
            12   14  16 1 #Down
            13    3   7 1
            14   14  17 1 #Up
            15    4   8 2
            16   16  18 1
            17    4   9 1
            18   16  19 1
            19    9  10 1
            20   15  20 1
            21    5   6 1
            22   15  21 1 #Down


entry: C10337
name: --- - Dunnione
formula: C15H14O3
kcf:
ATOM        18
            1   C2y C    -0.1310   -0.4828
            2   C2y C     0.5862   -0.0690
            3   C8y C    -0.8414   -0.0621
            4   O2x O     0.0414   -1.2931
            5   C1z C     1.2034   -0.6241
            6   C5x C     0.5897    0.7552
            7   C8y C    -0.8379    0.7621
            8   C8x C    -1.5517   -0.4759
            9   C1y C     0.8655   -1.3793
            10  C1a C     1.9138   -1.0345
            11  C1a C     1.9138   -0.2034
            12  C5x C    -0.1241    1.1724
            13  O5x O     1.3069    1.1655
            14  C8x C    -1.5517    1.1759
            15  C8x C    -2.2655   -0.0621
            16  C1a C     1.2759   -2.0966
            17  O5x O    -0.1207    1.9966
            18  C8x C    -2.2655    0.7621
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1 #Either
            16   12  17 2
            17   14  18 2
            18    5   9 1
            19    7  12 1
            20   15  18 1


entry: C10338
name: --- - Echinone
formula: C19H20O6
kcf:
ATOM        25
            1   C8y C     1.4034   -0.1138
            2   C8y C     0.6897    0.2966
            3   C8y C     1.4000   -0.9448
            4   C5x C     2.1241    0.2931
            5   C8y C    -0.0276   -0.1138
            6   O2a O     0.6931    1.1276
            7   C8y C     0.6897   -1.3621
            8   C5x C     2.1172   -1.3655
            9   C2x C     2.8414   -0.1207
            10  O5x O     2.1276    1.1241
            11  C1c C    -0.7448    0.2966
            12  C8x C    -0.0276   -0.9448
            13  C1a C    -0.0276    1.5448
            14  O1a O     0.6931   -2.1897
            15  C2x C     2.8379   -0.9517
            16  O5x O     2.1138   -2.1931
            17  C1b C    -1.4621   -0.1103
            18  O7a O    -0.7448    1.1276
            19  C2b C    -2.1793    0.3000
            20  C7a C    -1.4621    1.5414
            21  C2c C    -2.8966   -0.1069
            22  C1a C    -2.1793    1.1276
            23  O7a O    -1.4621    2.3724
            24  C1a C    -3.6138    0.3069
            25  C1a C    -2.8966   -0.9379
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16   11  17 1
            17   11  18 1 #Down
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   21  25 1
            25    7  12 2
            26    9  15 2


entry: C10339
name: --- - Jacobine
formula: C18H25NO6
kcf:
ATOM        25
            1   C1z C    11.5008   -8.7898
            2   C1y C    10.7973   -8.3794
            3   O2x O    11.4939   -7.9622
            4   C7x C    11.5008   -9.6036
            5   C1x C    12.2076   -8.3794
            6   C1a C    10.0870   -8.7898
            7   O7x O    12.2076  -10.0105
            8   O7x O    10.7973  -10.0139
            9   C1y C    12.9180   -8.7898
            10  C1y C    12.2076  -10.8174
            11  C1z C    13.6180   -8.3829
            12  C1a C    12.9145   -9.6036
            13  C1y C    12.9076  -11.2243
            14  C1x C    11.5456  -11.5311
            15  C7x C    14.3249   -8.7932
            16  C1a C    13.2076   -7.6725
            17  O1a O    13.8352   -7.5932
            18  N1y N    12.9180  -11.8553
            19  C2y C    13.6111  -10.8277
            20  C1x C    12.1594  -12.2380
            21  O7x O    14.3214   -9.6105
            22  O7x O    15.0283   -8.3794
            23  C1x C    13.6594  -12.2380
            24  C2x C    14.2249  -11.5311
            25  C1x C    13.6111  -10.0139
BOND        28
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9    10   7 1 #Up
            10    9  11 1
            11    9  12 1 #Down
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   11  17 1 #Up
            17   13  18 1
            18   13  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 2
            22   18  23 1
            23   19  24 2
            24   19  25 1
            25    2   3 1 #Down
            26   18  20 1
            27   21  25 1
            28   23  24 1


entry: C10340
name: --- - Eleutherin
formula: C16H16O4
kcf:
ATOM        20
            1   C8y C    -0.7517    0.1897
            2   C8y C    -0.7552   -0.6379
            3   C5x C    -0.0310    0.6034
            4   C8y C    -1.4690    0.6069
            5   C5x C    -0.0379   -1.0517
            6   C8x C    -1.4690   -1.0517
            7   C2y C     0.6828    0.1862
            8   O5x O    -0.0276    1.4345
            9   C8x C    -2.1862    0.1897
            10  O2a O    -1.4655    1.4379
            11  C2y C     0.6759   -0.6414
            12  O5x O    -0.0379   -1.8828
            13  C8x C    -2.1862   -0.6379
            14  C1y C     1.4034    0.5931
            15  C1a C    -2.1828    1.8517
            16  C1x C     1.3862   -1.0586
            17  O2x O     2.1138    0.1724
            18  C1a C     1.4103    1.4241
            19  C1y C     2.1069   -0.6552
            20  C1a C     2.8241   -1.0724
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14   10  15 1
            15   11  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   19  20 1 #Up
            20    7  11 2
            21    9  13 1
            22   17  19 1


entry: C10341
name: --- - Lasiocarpine - 7-Angelyl-9-lasiocarpylheliotridine
formula: C21H33NO7
kcf:
ATOM        29
            1   C1y C     4.3742  -13.2082
            2   N1y N     4.3984  -14.0275
            3   C2y C     5.1418  -12.9331
            4   C1y C     3.5792  -12.9883
            5   C1x C     3.6344  -14.3206
            6   C1x C     5.1866  -14.2585
            7   C2x C     5.6480  -13.5806
            8   C1b C     5.1384  -12.1103
            9   C1x C     3.1281  -13.6730
            10  O7a O     3.5723  -12.1655
            11  O7a O     5.8473  -11.7008
            12  C7a C     6.5561  -12.1069
            13  C1d C     7.2693  -11.6939
            14  O7a O     6.5569  -12.9296
            15  C1c C     7.9781  -12.1034
            16  C7a C     2.8586  -11.7631
            17  O7a O     2.1559  -12.1774
            18  C2c C     2.8517  -10.9465
            19  C1a C     3.5586  -10.5322
            20  C2b C     2.1422  -10.5441
            21  C1a C     1.4395  -10.9583
            22  O1a O     8.0763  -11.1092
            23  C1d C     7.2648  -10.8711
            24  C1a C     7.9712  -10.4615
            25  C1a C     6.5535  -10.4650
            26  O1a O     7.2589  -10.0518
            27  C1a C     8.6841  -11.6948
            28  O2a O     7.9951  -12.9659
            29  C1a C     8.7764  -13.3781
BOND        30
            1    13  15 1
            2     5   9 1
            3     6   7 1
            4    10  16 1
            5     1   2 1
            6    16  17 2
            7     1   3 1
            8    16  18 1
            9     1   4 1
            10   18  19 1
            11    2   5 1
            12   18  20 2
            13    2   6 1
            14   20  21 1
            15    3   7 2
            16   13  22 1 #Up
            17    3   8 1
            18   13  23 1 #Down
            19    4   9 1
            20    4  10 1 #Down
            21    8  11 1
            22   23  24 1
            23   23  25 1
            24   23  26 1
            25   11  12 1
            26   15  27 1
            27   12  13 1
            28   15  28 1 #Up
            29   12  14 2
            30   28  29 1


entry: C10342
name: --- - Embelin
formula: C17H26O4
kcf:
ATOM        21
            1   C2y C    -1.9103    0.0759
            2   C5x C    -2.6207    0.4862
            3   C2y C    -1.9103   -0.7552
            4   C1b C    -1.1966    0.4862
            5   C2y C    -3.3414    0.0759
            6   O5x O    -2.6207    1.3172
            7   C5x C    -2.6207   -1.1724
            8   O1a O    -1.1897   -1.1724
            9   C1b C    -0.4793    0.0793
            10  C2x C    -3.3414   -0.7552
            11  O1a O    -4.0621    0.4862
            12  O5x O    -2.6207   -2.0000
            13  C1b C     0.2379    0.4897
            14  C1b C     0.9552    0.0828
            15  C1b C     1.6690    0.4966
            16  C1b C     2.3862    0.0862
            17  C1b C     3.1034    0.5000
            18  C1b C     3.8172    0.0897
            19  C1b C     4.5345    0.5034
            20  C1b C     5.2483    0.0966
            21  C1a C     5.9655    0.5069
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    7  12 2
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    7  10 1


entry: C10343
name: --- - Emodin
formula: C15H10O5
kcf:
ATOM        20
            1   C8y C     0.7207    0.3345
            2   C8y C     0.7138   -0.4931
            3   C5x C     0.0034    0.7483
            4   C8y C     1.4414    0.7379
            5   C5x C    -0.0034   -0.9103
            6   C8x C     1.4276   -0.9172
            7   C8y C    -0.7172    0.3379
            8   O5x O     0.0069    1.5759
            9   C8x C     2.1552    0.3207
            10  O1a O     1.4483    1.5655
            11  C8y C    -0.7207   -0.4897
            12  O5x O    -0.0034   -1.7379
            13  C8y C     2.1483   -0.5069
            14  C8y C    -1.4310    0.7517
            15  C8x C    -1.4310   -0.9069
            16  C1a C     2.8586   -0.9310
            17  C8x C    -2.1517    0.3379
            18  O1a O    -1.4310    1.5793
            19  C8y C    -2.1517   -0.4897
            20  O1a O    -2.8724   -0.9069
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 2
            19   19  20 1
            20    7  11 2
            21    9  13 1
            22   17  19 1


entry: C10344
name: --- - Latifoline - (+)-Latifoline
formula: C20H27NO7
kcf:
ATOM        28
            1   C1y C    18.5242  -14.0943
            2   O7x O    19.1803  -13.5983
            3   C7x C    18.9050  -12.8220
            4   C1y C    18.0820  -12.8435
            5   C1z C    17.8488  -13.6307
            6   C1y C    14.9282  -15.1619
            7   N1y N    14.9558  -15.9893
            8   C2y C    15.7040  -14.8756
            9   C1y C    14.1281  -14.9343
            10  C1x C    14.1833  -16.2755
            11  C1x C    15.7523  -16.2169
            12  C2x C    16.2143  -15.5307
            13  C1b C    15.7005  -14.0480
            14  C1x C    13.6661  -15.6273
            15  O7a O    14.1212  -14.1031
            16  O7a O    16.4178  -13.6342
            17  C7a C    17.1351  -14.0445
            18  O7a O    17.1282  -14.8722
            19  C7a C    13.4075  -13.6966
            20  O7a O    12.6923  -14.1150
            21  C2c C    13.4007  -12.8716
            22  C1a C    14.1075  -12.4532
            23  C2b C    12.6786  -12.4651
            24  C1a C    11.9677  -12.8835
            25  C1a C    18.5442  -14.9150
            26  O7x O    19.3687  -12.1425
            27  C1a C    17.5794  -12.1893
            28  O1a O    17.1801  -13.1759
BOND        30
            1     7  11 1
            2     8  12 2
            3     8  13 1
            4     9  14 1
            5     9  15 1 #Up
            6    13  16 1
            7    16  17 1
            8     5  17 1 #Down
            9    17  18 2
            10   10  14 1
            11   11  12 1
            12    2   3 1
            13   15  19 1
            14    3   4 1
            15   19  20 2
            16    4   5 1
            17   19  21 1
            18    5   1 1
            19   21  22 1
            20   21  23 2
            21    1   2 1
            22   23  24 1
            23    6   7 1
            24    1  25 1 #Down
            25    6   8 1
            26    3  26 2
            27    6   9 1
            28    4  27 1 #Down
            29    7  10 1
            30    5  28 1 #Up


entry: C10345
name: --- - Emodin 8-glucoside
formula: C21H20O10
kcf:
ATOM        31
            1   C8y C    12.7807   -8.6995
            2   C8y C    12.7773   -9.5305
            3   C8y C    12.0669   -8.2891
            4   C5x C    13.5014   -8.2891
            5   C5x C    13.4945   -9.9477
            6   C8x C    12.0669   -9.9443
            7   O2a O    12.0669   -7.4581
            8   C8x C    11.3462   -8.6995
            9   C8y C    14.2186   -8.7064
            10  O5x O    13.5049   -7.4615
            11  C8y C    14.2118   -9.5339
            12  O5x O    13.4945  -10.7788
            13  C8y C    11.3462   -9.5305
            14  C1y C    11.3462   -7.0374
            15  C8y C    14.9393   -8.2995
            16  C8x C    14.9255   -9.9546
            17  O1a O    10.6255   -9.9477
            18  O2x O    11.3393   -6.2098
            19  C1y C    10.6290   -7.4581
            20  C8x C    15.6497   -8.7201
            21  O1a O    14.9462   -7.4719
            22  C8y C    15.6393   -9.5443
            23  C1y C    10.6186   -5.7995
            24  C1y C     9.9083   -7.0443
            25  O1a O    10.6324   -8.2857
            26  C1a C    16.3566   -9.9684
            27  C1y C     9.9048   -6.2167
            28  C1b C    10.6152   -4.9719
            29  O1a O     9.1945   -7.4650
            30  O1a O     9.1876   -5.8064
            31  O1a O     9.8991   -4.5623
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13   14   7 1 #Up
            14    9  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1
            19   15  20 2
            20   15  21 1
            21   16  22 2
            22   18  23 1
            23   19  24 1
            24   19  25 1 #Down
            25   22  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1 #Up
            29   27  30 1 #Down
            30    8  13 1
            31    9  11 2
            32   20  22 1
            33   24  27 1
            34   28  31 1


entry: C10346
name: --- - Frangulin A
formula: C21H20O9
kcf:
ATOM        30
            1   C8y C     0.8138   -0.4621
            2   C8y C     0.8172    0.3655
            3   C5x C     1.5310   -0.8828
            4   C8x C     0.1000   -0.8793
            5   C5x C     1.5379    0.7759
            6   C8y C     0.1000    0.7793
            7   C8y C     2.2448   -0.4655
            8   O5x O     1.5276   -1.7103
            9   C8y C    -0.6207   -0.4621
            10  C8y C     2.2552    0.3586
            11  O5x O     1.5414    1.6035
            12  C8x C    -0.6207    0.3655
            13  O1a O     0.1000    1.6069
            14  C8x C     2.9552   -0.8897
            15  O2a O    -1.3379   -0.8793
            16  C8y C     2.9690    0.7655
            17  C8y C     3.6759   -0.4793
            18  C1y C    -2.0586   -0.4621
            19  C8x C     3.6828    0.3483
            20  O1a O     2.9759    1.5931
            21  C1a C     4.3897   -0.9034
            22  C1y C    -2.7724   -0.8828
            23  O2x O    -2.0621    0.3655
            24  C1y C    -3.4897   -0.4690
            25  O1a O    -2.7690   -1.7138
            26  C1y C    -2.7828    0.7759
            27  C1y C    -3.4931    0.3586
            28  O1a O    -4.2069   -0.8897
            29  C1a C    -2.7862    1.6035
            30  O1a O    -4.2172    0.7690
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   14  17 2
            17   18  15 1 #Up
            18   16  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   18  23 1
            23   22  24 1
            24   22  25 1 #Down
            25   23  26 1
            26   24  27 1
            27   24  28 1 #Down
            28   26  29 1 #Down
            29   27  30 1 #Up
            30    7  10 2
            31    9  12 1
            32   17  19 1
            33   26  27 1


entry: C10347
name: --- - Lycopsamine - 9-Viridiflorylretronecine
formula: C15H25NO5
kcf:
ATOM        21
            1   C1y C     3.5232  -12.9944
            2   C2y C     4.2990  -12.7151
            3   N1y N     3.5507  -13.8220
            4   C1y C     2.7197  -12.7703
            5   C2x C     4.8059  -13.3634
            6   C1b C     4.2956  -11.8841
            7   C1x C     4.3439  -14.0496
            8   C1x C     2.7783  -14.1082
            9   C1x C     2.2576  -13.4634
            10  O7a O     5.0128  -11.4668
            11  C7a C     5.7266  -11.8806
            12  C1d C     6.4439  -11.4634
            13  O7a O     5.7232  -12.7082
            14  C1c C     7.1611  -11.8772
            15  C1a C     7.8749  -11.4599
            16  O1a O     7.1542  -12.7047
            17  O1a O     2.6826  -12.0135
            18  O1a O     7.2301  -11.0162
            19  C1c C     6.4400  -10.6348
            20  C1a C     7.1542  -10.2185
            21  C1a C     5.7197  -10.2220
BOND        22
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 1
            5     6  10 1
            6    10  11 1
            7    11  12 1
            8    11  13 2
            9    12  14 1
            10   14  15 1
            11   14  16 1 #Down
            12    5   7 1
            13    8   9 1
            14    4  17 1 #Up
            15    1   2 1
            16   12  18 1 #Up
            17    1   3 1
            18   12  19 1 #Down
            19    1   4 1
            20    2   5 2
            21   19  20 1
            22   19  21 1


entry: C10348
name: --- - Macrophylline
formula: C13H21NO3
kcf:
ATOM        17
            1   C1y C    -1.2966   -0.3310
            2   C1y C    -0.5172   -0.0483
            3   N1y N    -1.2690   -1.1586
            4   C1x C    -2.0966   -0.1103
            5   C1y C    -0.0069   -0.7034
            6   C1b C    -0.5207    0.7793
            7   C1x C    -0.4724   -1.3862
            8   C1x C    -2.0414   -1.4483
            9   C1x C    -2.5552   -0.8000
            10  O1a O     0.8207   -0.7000
            11  O7a O     0.1966    1.1931
            12  C7a C     0.9138    0.7862
            13  C2c C     1.6276    1.1966
            14  O7a O     0.9069   -0.0448
            15  C2b C     2.3448    0.7897
            16  C1a C     1.6241    2.0276
            17  C1a C     2.3414   -0.0414
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1 #Up
            10    6  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17    5   7 1
            18    8   9 1


entry: C10349
name: --- - Frangulin B
formula: C20H18O9
kcf:
ATOM        29
            1   C8y C     0.6828   -0.1379
            2   C8y C     0.6862    0.6931
            3   C5x C     1.4000   -0.5552
            4   C8x C    -0.0310   -0.5517
            5   C5x C     1.4069    1.1035
            6   C8y C    -0.0310    1.1069
            7   C8y C     2.1172   -0.1414
            8   O5x O     1.3966   -1.3862
            9   C8y C    -0.7517   -0.1379
            10  C8y C     2.1241    0.6862
            11  O5x O     1.4103    1.9310
            12  C8x C    -0.7517    0.6931
            13  O1a O    -0.0276    1.9345
            14  C8x C     2.8276   -0.5621
            15  O2a O    -1.4690   -0.5517
            16  C8y C     2.8448    1.0931
            17  C8y C     3.5448   -0.1517
            18  C1y C    -2.1862   -0.1345
            19  C8x C     3.5517    0.6724
            20  O1a O     2.8517    1.9207
            21  C1a C     4.2586   -0.5759
            22  C1y C    -2.3552   -0.9448
            23  O2x O    -2.9000    0.2724
            24  C1z C    -3.1793   -1.0345
            25  O1a O    -1.8000   -1.5621
            26  C1x C    -3.5138   -0.2793
            27  C1b C    -3.9000   -0.6207
            28  O1a O    -3.5897   -1.7517
            29  O1a O    -4.6172   -1.0276
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     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   14  17 2
            17   18  15 1 #Up
            18   16  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   18  23 1
            23   22  24 1
            24   22  25 1 #Down
            25   23  26 1
            26   24  27 1 #Up
            27   24  28 1 #Down
            28   27  29 1
            29    7  10 2
            30    9  12 1
            31   17  19 1
            32   24  26 1


entry: C10350
name: --- - Monocrotaline
formula: C16H23NO6
kcf:
ATOM        23
            1   C1y C     0.1448   -1.5517
            2   C1y C    -0.6448   -1.3000
            3   N1y N     0.1448   -2.3759
            4   C2y C     0.8897   -1.2483
            5   C1x C    -1.1276   -1.9759
            6   O7x O    -0.5759   -0.4552
            7   C1x C    -0.6345   -2.6379
            8   C1x C     0.9241   -2.6310
            9   C2x C     1.4103   -1.9655
            10  C1x C     0.6759   -0.4517
            11  C7x C    -1.1552    0.1276
            12  O7x O     1.2621    0.1276
            13  C1y C    -0.9414    0.9207
            14  O7x O    -1.9828    0.1310
            15  C7x C     1.0517    0.9207
            16  C1z C    -0.3552    1.5069
            17  C1a C    -1.6621    1.3345
            18  C1z C     0.4690    1.5069
            19  O7x O     1.7655    1.3379
            20  C1a C    -0.9448    2.0931
            21  O1a O    -0.3621    2.3310
            22  C1a C     0.4655    2.3310
            23  O1a O     1.1828    1.9241
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    6  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Down
            17   15  18 1
            18   15  19 2
            19   16  20 1 #Down
            20   16  21 1 #Up
            21   18  22 1 #Down
            22   18  23 1 #Up
            23    5   7 1
            24    8   9 1
            25   16  18 1


entry: C10351
name: --- - Geranylbenzoquinone
formula: C16H20O2
kcf:
ATOM        18
            1   C2y C    -1.5103   -0.0483
            2   C5x C    -2.2276    0.3621
            3   C1b C    -0.7966    0.3621
            4   C2x C    -1.5103   -0.8793
            5   C2x C    -2.9448   -0.0483
            6   O5x O    -2.2241    1.1931
            7   C2b C    -0.0793   -0.0448
            8   C5x C    -2.2276   -1.2966
            9   C2x C    -2.9448   -0.8793
            10  C2c C     0.6379    0.3655
            11  O5x O    -2.2241   -2.1241
            12  C1b C     1.3552   -0.0414
            13  C1a C     0.6345    1.1966
            14  C1b C     2.0655    0.3724
            15  C2b C     2.7828   -0.0379
            16  C2c C     3.5000    0.3759
            17  C1a C     4.2172   -0.0345
            18  C1a C     3.4966    1.2034
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 1
            7     4   8 1
            8     5   9 2
            9     7  10 2
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   16  18 1
            18    8   9 1


entry: C10352
name: --- - Hibiscoquinone A
formula: C15H14O4
kcf:
ATOM        19
            1   C8y C     0.0724   -0.4345
            2   C8y C     0.0759    0.3966
            3   C8y C    -0.6414   -0.8483
            4   C2x C     0.7862   -0.8517
            5   C8y C    -0.6414    0.8069
            6   C5x C     0.7966    0.8069
            7   C8x C    -1.3621   -0.4345
            8   C1c C    -0.6414   -1.6793
            9   C2y C     1.5069   -0.4379
            10  C8y C    -1.3621    0.3966
            11  C4a C    -0.6414    1.6379
            12  C5x C     1.5103    0.3897
            13  O5x O     0.8000    1.6345
            14  C1a C    -1.3586   -2.0931
            15  C1a C     0.0793   -2.0897
            16  C1a C     2.2241   -0.8586
            17  O1a O    -2.0793    0.8103
            18  O4a O    -1.3586    2.0552
            19  O5x O     2.2310    0.8000
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    8  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 2
            19    7  10 1
            20    9  12 1


entry: C10353
formula: C18H27NO5
name:
--- 
- Nemorensine
- C(16a)-Homo-21-norsenecionan-11,16a-dione, 12,15-epoxy-1,2,15,20-tetrahydro-, (1alpha,12R,15R)-

kcf:
ATOM        24
            1   O2x O    16.7749   -7.5021
            2   C1z C    17.4342   -7.0921
            3   C1y C    17.1821   -6.3137
            4   C1x C    16.2898   -6.3211
            5   C1z C    16.0018   -7.1311
            6   C1y C    16.7212   -9.9255
            7   C1y C    16.0299   -9.5164
            8   N1y N    16.7316  -10.5514
            9   C1y C    17.4272   -9.5275
            10  C1x C    15.3689  -10.2299
            11  O7x O    16.0299   -8.7133
            12  C1x C    15.9809  -10.9323
            13  C1x C    17.4727  -10.9323
            14  C1x C    18.0350  -10.2299
            15  C1x C    17.4272   -8.7167
            16  C7x C    15.3275   -8.3116
            17  O7x O    18.1331   -8.3185
            18  C1x C    15.3275   -7.5009
            19  O7x O    14.6208   -8.7167
            20  C7x C    18.1365   -7.5043
            21  O7x O    18.8314   -7.0917
            22  C1a C    18.1417   -6.6792
            23  C1a C    15.4125   -6.5458
            24  C1a C    17.6652   -5.6491
BOND        27
            1     2   3 1
            2     6   7 1
            3     6   8 1
            4     6   9 1
            5     7  10 1
            6     7  11 1 #Up
            7     8  12 1
            8     8  13 1
            9     9  14 1
            10    9  15 1 #Up
            11   11  16 1
            12   15  17 1
            13   16  18 1
            14   16  19 2
            15   17  20 1
            16   18   5 1
            17   20   2 1
            18   20  21 2
            19   10  12 1
            20   13  14 1
            21    2   1 1
            22    3   4 1
            23    2  22 1 #Up
            24    4   5 1
            25    5  23 1 #Down
            26    5   1 1
            27    3  24 1 #Either


entry: C10354
name: --- - 2-Hydroxymethylanthraquinone
formula: C15H10O3
kcf:
ATOM        18
            1   C8y C     0.3621    0.3483
            2   C8y C     0.3552   -0.4793
            3   C5x C    -0.3552    0.7621
            4   C8x C     1.0828    0.7517
            5   C5x C    -0.3621   -0.8931
            6   C8x C     1.0690   -0.9000
            7   C8y C    -1.0759    0.3552
            8   O5x O    -0.3517    1.5931
            9   C8y C     1.7966    0.3345
            10  C8y C    -1.0793   -0.4759
            11  O5x O    -0.3621   -1.7241
            12  C8x C     1.7897   -0.4931
            13  C8x C    -1.7931    0.7655
            14  C1b C     2.5138    0.7414
            15  C8x C    -1.7931   -0.8931
            16  C8x C    -2.5103    0.3552
            17  O1a O     3.2276    0.3207
            18  C8x C    -2.5103   -0.4759
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 2
            18    7  10 2
            19    9  12 1
            20   16  18 1


entry: C10355
name: --- - Hypoxylone
formula: C20H12O5
kcf:
ATOM        25
            1   C8y C     0.4621    0.5310
            2   C8y C     1.1759    0.1103
            3   C2y C    -0.2586    0.1172
            4   C8x C     0.4621    1.3586
            5   C8y C     1.8966    0.5241
            6   C8x C     1.1724   -0.7172
            7   C5x C    -0.9759    0.5379
            8   C2x C    -0.2621   -0.7103
            9   C8x C     1.1828    1.7690
            10  C8y C     1.9000    1.3517
            11  C8y C     2.6103    0.1034
            12  C8x C     1.8897   -1.1310
            13  C8y C    -1.6931    0.1241
            14  O5x O    -0.9724    1.3655
            15  C5x C    -0.9828   -1.1207
            16  O1a O     2.6207    1.7621
            17  C8x C     2.6069   -0.7241
            18  O1a O     3.3310    0.5172
            19  C8y C    -1.6965   -0.7069
            20  C8x C    -2.4069    0.5414
            21  O5x O    -0.9862   -1.9517
            22  C8y C    -2.4069   -1.1172
            23  C8x C    -3.1276    0.1241
            24  C8x C    -3.1276   -0.7069
            25  O1a O    -2.4069   -1.9483
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 2
            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    8  15 1
            15   10  16 1
            16   11  17 2
            17   11  18 1
            18   13  19 2
            19   13  20 1
            20   15  21 2
            21   19  22 1
            22   20  23 2
            23   22  24 2
            24   22  25 1
            25    9  10 2
            26   12  17 1
            27   15  19 1
            28   23  24 1


entry: C10356
formula: C9H15NO3
name:
--- 
- Otonecine
- 1H-Pyrrolizinium, 2,3,5,7a-tetrahydro-1,7a-dihydroxy-7-(hydroxymethyl)-4-methyl-, (1R-(1alpha,4beta,7abeta))-

kcf:
ATOM        13
            1   C2y C     0.6517    0.3207
            2   C5x C    -0.1448    0.0966
            3   C2x C     1.1138   -0.3690
            4   C1b C     1.0586    1.0379
            5   C1y C    -0.9138    0.3793
            6   O5x O    -0.1517    0.9276
            7   C1x C     0.6000   -1.0207
            8   O1a O     1.8828    1.0379
            9   C1x C    -1.4276   -0.2690
            10  O1a O    -1.3379    1.1000
            11  N1y N    -0.1759   -0.7310
            12  C1x C    -0.9724   -0.9552
            13  C1a C    -0.1828   -1.5586
BOND        13
            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     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  12 1


entry: C10357
name: --- - Parsonsine
formula: C23H37NO7
kcf:
ATOM        31
            1   C1y C    16.6540  -16.7566
            2   C1y C    15.8540  -16.4876
            3   N1y N    16.6609  -17.6049
            4   C1y C    17.4540  -16.4876
            5   C1x C    15.3609  -17.1842
            6   O7x O    15.8643  -15.6428
            7   C1x C    15.8540  -17.8600
            8   C1x C    17.4678  -17.8531
            9   C1x C    17.9574  -17.1669
            10  C1x C    17.6574  -15.8462
            11  C7x C    15.0574  -15.3773
            12  O7x O    18.1850  -15.7566
            13  C1z C    15.0643  -14.5497
            14  O7x O    14.3092  -15.7600
            15  C7x C    17.9712  -14.9531
            16  C1x C    15.8436  -14.2807
            17  C1c C    14.2230  -14.5497
            18  O1a O    14.6781  -13.8014
            19  C1x C    18.4436  -14.2600
            20  O7x O    17.2966  -14.9462
            21  C7x C    15.8471  -13.4566
            22  C1a C    13.6264  -15.1462
            23  C1a C    13.6264  -13.9531
            24  C1y C    17.9333  -13.5704
            25  O7x O    16.6264  -13.1842
            26  O7x O    15.2505  -12.8566
            27  C1y C    17.1436  -13.8324
            28  C1c C    18.1850  -12.7669
            29  C1a C    16.8858  -14.6165
            30  C1a C    17.6195  -12.1497
            31  C1a C    19.0023  -12.5842
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    6  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   13  18 1 #Down
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24   21  25 1
            25   21  26 2
            26   24  27 1
            27   24  28 1 #Up
            28   27  29 1 #Up
            29   28  30 1
            30   28  31 1
            31    5   7 1
            32    8   9 1
            33   25  27 1


entry: C10358
name: --- - Isodiospyrin
formula: C22H14O6
kcf:
ATOM        28
            1   C8y C    -0.7690    0.0897
            2   C8y C    -0.7690   -0.7414
            3   C8y C    -0.0517    0.5034
            4   C8y C    -1.4828    0.5069
            5   C8y C    -1.4862   -1.1483
            6   C5x C    -0.0517   -1.1552
            7   C8y C     0.6690    0.0862
            8   C8y C    -0.0483    1.3345
            9   C8x C    -2.2000    0.0897
            10  C1a C    -1.4828    1.3345
            11  C8y C    -2.2000   -0.7414
            12  C5x C    -1.4897   -1.9759
            13  C2x C    -0.0552   -1.9828
            14  O5x O     0.6655   -0.7448
            15  C8y C     1.3828    0.5069
            16  O1a O    -0.0552   -0.3207
            17  C8x C     0.6690    1.7448
            18  C1a C    -0.7690    1.7448
            19  O1a O    -2.9172   -1.1552
            20  C2x C    -0.7724   -2.3931
            21  O5x O    -2.2069   -2.3897
            22  C8y C     1.3862    1.3310
            23  C5x C     2.0966    0.0862
            24  C5x C     2.1069    1.7379
            25  C2x C     2.8138    0.4966
            26  O5x O     2.0897   -0.7414
            27  C2x C     2.8207    1.3241
            28  O5x O     2.1103    2.5690
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            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    6  14 2
            14    7  15 1
            15    7  16 1
            16    8  17 2
            17    8  18 1
            18   11  19 1
            19   12  20 1
            20   12  21 2
            21   15  22 2
            22   15  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   24  28 2
            28    9  11 2
            29   13  20 2
            30   17  22 1
            31   25  27 2


entry: C10359
name: --- - Petasitenine
formula: C19H27NO7
kcf:
ATOM        27
            1   C1z C    10.9639   -7.3781
            2   C1y C    10.2708   -6.9712
            3   O2x O    10.9570   -6.5609
            4   C7x C    10.9639   -8.1850
            5   C1x C    11.6639   -6.9712
            6   C1a C     9.5639   -7.3781
            7   O7x O    11.6639   -8.5850
            8   O7x O    10.2708   -8.5885
            9   C1y C    12.3674   -7.3781
            10  C1y C    11.6639   -9.3850
            11  C1z C    13.0639   -6.9747
            12  C1a C    12.3639   -8.1850
            13  C5x C    12.3570   -9.7885
            14  C1x C    11.0087  -10.0885
            15  C7x C    13.7605   -7.3816
            16  C1a C    12.6536   -6.2712
            17  O1a O    13.2708   -6.1919
            18  C2y C    13.0570   -9.3954
            19  O5x O    12.3467   -8.9816
            20  C1x C    11.6122  -10.7885
            21  O7x O    13.7570   -8.1919
            22  O7x O    14.4605   -6.9712
            23  C1x C    13.0570   -8.5885
            24  C2x C    13.6605  -10.0885
            25  N1y N    12.3674  -10.4126
            26  C1x C    13.1018  -10.7885
            27  C1a C    12.3605  -11.2264
BOND        29
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9    10   7 1 #Up
            10    9  11 1
            11    9  12 1 #Down
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   11  17 1 #Up
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20   15  21 1
            21   15  22 2
            22   18  23 1
            23   18  24 2
            24   20  25 1
            25   24  26 1
            26   25  27 1
            27    2   3 1 #Up
            28   21  23 1
            29   25  26 1


entry: C10360
name: --- - 2-Isoprenylemodin
formula: C20H18O5
kcf:
ATOM        25
            1   C8y C    -0.0897   -0.6379
            2   C8y C    -0.0828    0.1897
            3   C5x C    -0.8069   -1.0552
            4   C8x C     0.6207   -1.0586
            5   C5x C    -0.7966    0.6034
            6   C8y C     0.6345    0.5931
            7   C8y C    -1.5207   -0.6345
            8   O5x O    -0.8069   -1.8828
            9   C8y C     1.3414   -0.6517
            10  C8y C    -1.5172    0.1966
            11  O5x O    -0.7931    1.4345
            12  C8y C     1.3483    0.1759
            13  O1a O     0.6414    1.4241
            14  C8x C    -2.2345   -1.0517
            15  O1a O     2.0552   -1.0724
            16  C8y C    -2.2345    0.6069
            17  C1b C     2.0655    0.5828
            18  C8y C    -2.9552   -0.6345
            19  C8x C    -2.9552    0.1966
            20  O1a O    -2.2345    1.4379
            21  C2b C     2.7793    0.1655
            22  C1a C    -3.6724   -1.0517
            23  C2c C     3.5000    0.5690
            24  C1a C     4.2103    0.1552
            25  C1a C     3.5069    1.4000
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 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   16  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 2
            23   23  24 1
            24   23  25 1
            25    7  10 2
            26    9  12 1
            27   18  19 1


entry: C10361
name: --- - Phalaenopsine T
formula: C20H27NO5
kcf:
ATOM        26
            1   C1y C    14.4090  -15.6195
            2   C1y C    15.1849  -15.3367
            3   N1y N    14.4332  -16.4471
            4   C1x C    13.6056  -15.3919
            5   C1x C    15.6953  -15.9885
            6   C1b C    15.1815  -14.5057
            7   C1x C    15.2297  -16.6747
            8   C1x C    13.6608  -16.7367
            9   C1x C    13.1470  -16.0850
            10  O7a O    15.8987  -14.0954
            11  C7a C    16.6159  -14.5023
            12  C1d C    17.3332  -14.0919
            13  O7a O    16.6125  -15.3333
            14  C1b C    17.3297  -13.2609
            15  C1b C    18.0504  -14.4988
            16  O1a O    17.8505  -13.4654
            17  C8y C    16.6091  -12.8436
            18  C7a C    18.7642  -14.0850
            19  C8x C    16.6022  -12.0161
            20  C8x C    15.8918  -13.2643
            21  O7a O    19.4815  -14.4954
            22  O7a O    18.7608  -13.2574
            23  C8x C    15.8815  -11.6057
            24  C8x C    15.1711  -12.8505
            25  C1a C    19.4780  -15.3230
            26  C8x C    15.1677  -12.0230
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1 #Up
            14   12  15 1
            15   12  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26    5   7 1
            27    8   9 1
            28   24  26 1


entry: C10362
name: --- - Kigelinone
formula: C14H10O5
kcf:
ATOM        19
            1   C1c C     6.9939  -11.7069
            2   C1a C     7.6870  -12.1069
            3   O1a O     6.9939  -10.9069
            4   C8y C     6.2991  -12.1060
            5   C5x C     4.3613  -12.9051
            6   C5x C     4.3682  -11.3016
            7   C8y C     3.6717  -12.5016
            8   O5x O     4.3579  -13.7051
            9   C8y C     3.6751  -11.6982
            10  O5x O     4.3717  -10.5016
            11  C8x C     2.9820  -12.9016
            12  C8y C     2.9820  -11.2982
            13  C8x C     2.2889  -12.5016
            14  C8x C     2.2889  -11.6982
            15  O1a O     2.9820  -10.4982
            16  C8y C     5.0613  -11.7051
            17  C8y C     5.0620  -12.5093
            18  C8x C     5.8271  -12.7571
            19  O2x O     5.8259  -11.4559
BOND        21
            1    17   5 1
            2    16   6 1
            3     5   7 1
            4     5   8 2
            5     6   9 1
            6     6  10 2
            7     7  11 1
            8     9  12 1
            9    11  13 2
            10   12  14 2
            11   12  15 1
            12    7   9 2
            13   13  14 1
            14    4   1 1
            15    1   2 1
            16    1   3 1 #Up
            17   16  17 2
            18   17  18 1
            19   18   4 2
            20    4  19 1
            21   19  16 1


entry: C10363
name: --- - Platyphylline
formula: C18H27NO5
kcf:
ATOM        24
            1   C1y C    15.6559   -7.8102
            2   C1y C    14.9559   -7.4033
            3   N1y N    15.6663   -8.4413
            4   C1y C    16.3628   -7.4137
            5   C1x C    14.2973   -8.1137
            6   O7x O    14.9559   -6.5930
            7   C1x C    14.9076   -8.8206
            8   C1x C    16.4076   -8.8206
            9   C1x C    16.9732   -8.1137
            10  C1x C    16.3628   -6.5964
            11  C7x C    14.2490   -6.1895
            12  O7x O    17.0732   -6.1964
            13  C2y C    14.2490   -5.3723
            14  O7x O    13.5490   -6.5964
            15  C7x C    17.0766   -5.3757
            16  C1x C    14.9559   -4.9654
            17  C2b C    13.5490   -4.9654
            18  C1z C    16.3697   -4.9689
            19  O7x O    17.7801   -4.9654
            20  C1y C    15.6663   -5.3723
            21  C1a C    12.8387   -5.3723
            22  C1a C    15.9559   -4.2585
            23  O1a O    16.5835   -4.1792
            24  C1a C    15.6628   -6.1895
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    6  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1 #Down
            22   18  23 1 #Up
            23   20  24 1 #Down
            24    5   7 1
            25    8   9 1
            26   18  20 1


entry: C10364
name: --- - Retrorsine
formula: C18H25NO6
kcf:
ATOM        25
            1   C1y C    11.4863   -9.3964
            2   C1y C    10.7898   -8.9861
            3   C2y C    12.1932   -8.9964
            4   N1y N    11.4967  -10.0275
            5   O7x O    10.7898   -8.1792
            6   C1x C    10.1277   -9.6999
            7   C1x C    12.1932   -8.1826
            8   C2x C    12.8070   -9.6999
            9   C1x C    10.7380  -10.4068
            10  C1x C    12.2380  -10.4068
            11  C7x C    10.0829   -7.7723
            12  O7x O    12.9036   -7.7792
            13  C2y C    10.0829   -6.9585
            14  O7x O     9.3794   -8.1826
            15  C7x C    12.9070   -6.9620
            16  C1x C    10.7898   -6.5482
            17  C2b C     9.3794   -6.5482
            18  C1z C    12.2001   -6.5516
            19  O7x O    13.6105   -6.5482
            20  C1y C    11.4967   -6.9585
            21  C1a C     8.6691   -6.9585
            22  C1b C    11.7863   -5.8413
            23  O1a O    12.4139   -5.7620
            24  C1a C    11.4932   -7.7723
            25  O1a O    10.9622   -5.8413
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            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    7  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1 #Down
            22   18  23 1 #Up
            23   20  24 1 #Down
            24   22  25 1
            25    6   9 1
            26    8  10 1
            27   18  20 1


entry: C10365
name: --- - Knipholone
formula: C24H18O8
kcf:
ATOM        32
            1   C8y C    -0.1034    0.6621
            2   C8y C     0.6103    0.2448
            3   C8y C    -0.0966    1.4897
            4   C5x C    -0.8207    0.2517
            5   C8y C     0.6034   -0.5828
            6   C8y C     1.3241    0.6517
            7   C5x C    -0.8138    1.9103
            8   C8y C     0.6241    1.9000
            9   C8y C    -1.5379    0.6690
            10  O5x O    -0.8207   -0.5759
            11  C8y C     1.3138   -1.0035
            12  C8y C    -0.1207   -0.9931
            13  C8x C     1.3345    1.4793
            14  C1a C     2.0414    0.2310
            15  C8y C    -1.5345    1.4966
            16  O5x O    -0.8103    2.7379
            17  O1a O     0.6310    2.7276
            18  C8x C    -2.2517    0.2552
            19  C8y C     1.3035   -1.8345
            20  O1a O     2.0345   -0.5931
            21  C8x C    -0.1276   -1.8207
            22  O1a O    -0.1276   -0.1621
            23  C8y C    -2.2517    1.9138
            24  C8x C    -2.9690    0.6690
            25  C8y C     0.5862   -2.2414
            26  C5a C     2.0172   -2.2483
            27  C8x C    -2.9690    1.4966
            28  O1a O    -2.2483    2.7414
            29  O2a O     0.5793   -3.0690
            30  C1a C     2.7379   -1.8448
            31  O5a O     2.0103   -3.0793
            32  C1a C    -0.1414   -3.4793
BOND        35
            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     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 2
            16    8  17 1
            17    9  18 1
            18   11  19 2
            19   11  20 1
            20   12  21 1
            21   12  22 1
            22   15  23 1
            23   18  24 2
            24   19  25 1
            25   19  26 1
            26   23  27 2
            27   23  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 2
            31   29  32 1
            32    8  13 2
            33    9  15 2
            34   21  25 2
            35   24  27 1


entry: C10366
name: --- - Lapachol
formula: C15H14O3
kcf:
ATOM        18
            1   C8y C    -1.1138    0.2345
            2   C8y C    -1.1172   -0.5966
            3   C5x C    -0.3931    0.6414
            4   C8x C    -1.8310    0.6448
            5   C5x C    -0.4000   -1.0172
            6   C8x C    -1.8310   -1.0138
            7   C2y C     0.3241    0.2276
            8   O5x O    -0.3897    1.4724
            9   C8x C    -2.5517    0.2345
            10  C2y C     0.3207   -0.6034
            11  O5x O    -0.4034   -1.8448
            12  C8x C    -2.5517   -0.5966
            13  C1b C     1.0379    0.6414
            14  O1a O     1.0379   -1.0207
            15  C2b C     1.7483    0.2345
            16  C2c C     2.4655    0.6448
            17  C1a C     3.1828    0.2379
            18  C1a C     2.4655    1.4759
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   16  18 1
            18    7  10 2
            19    9  12 1


entry: C10367
name: --- - beta-Lapachone
formula: C15H14O3
kcf:
ATOM        18
            1   C8y C    -0.6759    0.1034
            2   C2y C     0.0414   -0.3069
            3   C8y C    -0.6724    0.9310
            4   C8x C    -1.3862   -0.3103
            5   C2y C     0.7586    0.0966
            6   O2x O     0.0310   -1.1310
            7   C5x C     0.0448    1.3448
            8   C8x C    -1.3862    1.3483
            9   C8x C    -2.1069    0.1034
            10  C5x C     0.7621    0.9276
            11  C1x C     1.4724   -0.3207
            12  C1z C     0.7448   -1.5552
            13  O5x O     0.0483    2.1759
            14  C8x C    -2.1069    0.9310
            15  O5x O     1.4828    1.3414
            16  C1x C     1.4621   -1.1448
            17  C1a C     1.1552   -2.2690
            18  C1a C     0.3276   -2.2690
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 2
            13    8  14 2
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17   12  18 1
            18    7  10 1
            19    9  14 1
            20   12  16 1


entry: C10368
name: --- - Lawsone
formula: C10H6O3
kcf:
ATOM        13
            1   C8y C    -0.2759    0.3552
            2   C8y C    -0.2793   -0.4759
            3   C5x C     0.4448    0.7655
            4   C8x C    -0.9931    0.7655
            5   C5x C     0.4379   -0.8931
            6   C8x C    -0.9931   -0.8897
            7   C2y C     1.1621    0.3483
            8   O5x O     0.4483    1.5931
            9   C8x C    -1.7103    0.3552
            10  C2x C     1.1586   -0.4793
            11  O5x O     0.4345   -1.7241
            12  C8x C    -1.7103   -0.4759
            13  O1a O     1.8828    0.7586
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  10 2
            14    9  12 1


entry: C10369
name: --- - Lucidin
formula: C15H10O5
kcf:
ATOM        20
            1   C8y C     0.1828    0.3138
            2   C8y C     0.1759   -0.5138
            3   C5x C    -0.5345    0.7310
            4   C8y C     0.9034    0.7207
            5   C5x C    -0.5414   -0.9276
            6   C8x C     0.8897   -0.9345
            7   C8y C    -1.2552    0.3207
            8   O5x O    -0.5310    1.5586
            9   C8y C     1.6172    0.3034
            10  O1a O     0.9103    1.5483
            11  C8y C    -1.2586   -0.5069
            12  O5x O    -0.5414   -1.7586
            13  C8y C     1.6069   -0.5241
            14  C8x C    -1.9724    0.7345
            15  C1b C     2.3345    0.7069
            16  C8x C    -1.9724   -0.9241
            17  O1a O     2.3207   -0.9483
            18  C8x C    -2.6897    0.3207
            19  O1a O     3.0483    0.2897
            20  C8x C    -2.6897   -0.5069
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20    7  11 2
            21    9  13 1
            22   18  20 1


entry: C10370
name: --- - Lucidin omega-methyl ether - 2-(Methoxymethyl)-1,3-dihydroxyanthraquinone
formula: C16H12O5
kcf:
ATOM        21
            1   C8y C     0.0000    0.2828
            2   C8y C    -0.0069   -0.5448
            3   C5x C    -0.7172    0.6966
            4   C8y C     0.7207    0.6862
            5   C5x C    -0.7241   -0.9621
            6   C8x C     0.7069   -0.9690
            7   C8y C    -1.4310    0.2862
            8   O5x O    -0.7138    1.5276
            9   C8y C     1.4345    0.2690
            10  O1a O     0.7276    1.5172
            11  C8y C    -1.4345   -0.5414
            12  O5x O    -0.7241   -1.7897
            13  C8y C     1.4276   -0.5586
            14  C8x C    -2.1483    0.7000
            15  C1b C     2.1552    0.6759
            16  C8x C    -2.1483   -0.9586
            17  O1a O     2.1414   -0.9828
            18  C8x C    -2.8690    0.2862
            19  O2a O     2.8724    0.2552
            20  C8x C    -2.8690   -0.5414
            21  C1a C     3.5931    0.6621
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20   19  21 1
            21    7  11 2
            22    9  13 1
            23   18  20 1


entry: C10371
name: --- - Mansonone C
formula: C15H16O2
kcf:
ATOM        17
            1   C8y C    -0.1310   -0.2655
            2   C8y C    -0.1276    0.5655
            3   C8y C    -0.8414   -0.6828
            4   C2x C     0.5828   -0.6862
            5   C5x C     0.5897    0.9724
            6   C8y C    -0.8414    0.9759
            7   C8x C    -1.5621   -0.2655
            8   C1c C    -0.8414   -1.5103
            9   C2y C     1.3035   -0.2724
            10  C5x C     1.3069    0.5586
            11  O5x O     0.5931    1.8035
            12  C8x C    -1.5621    0.5655
            13  C1a C    -0.8414    1.8069
            14  C1a C    -1.5586   -1.9241
            15  C1a C    -0.1207   -1.9207
            16  C1a C     2.0207   -0.6897
            17  O5x O     2.0276    0.9690
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    8  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17    7  12 1
            18    9  10 1


entry: C10372
name: --- - 9-Methoxy-alpha-lapachone
formula: C16H16O4
kcf:
ATOM        20
            1   C8y C    -0.8241    0.1931
            2   C8y C    -0.8276   -0.6379
            3   C5x C    -0.1034    0.6034
            4   C8y C    -1.5379    0.6069
            5   C5x C    -0.1103   -1.0517
            6   C8x C    -1.5379   -1.0517
            7   C2y C     0.6103    0.1862
            8   O5x O    -0.1000    1.4345
            9   C8x C    -2.2586    0.1931
            10  O2a O    -1.5379    1.4379
            11  C2y C     0.6034   -0.6414
            12  O5x O    -0.1103   -1.8828
            13  C8x C    -2.2586   -0.6379
            14  O2x O     1.3310    0.5931
            15  C1a C    -2.2552    1.8517
            16  C1x C     1.3172   -1.0586
            17  C1z C     2.0448    0.1724
            18  C1x C     2.0379   -0.6552
            19  C1a C     2.7655    0.5828
            20  C1a C     2.7586   -0.2379
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14   10  15 1
            15   11  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20    7  11 2
            21    9  13 1
            22   17  18 1


entry: C10373
name: --- - 5-O-Methylembelin
formula: C18H28O4
kcf:
ATOM        22
            1   C2y C    -1.6897    0.0828
            2   C5x C    -2.4069    0.4966
            3   C2y C    -1.6897   -0.7448
            4   C1b C    -0.9759    0.4931
            5   C2y C    -3.1276    0.0828
            6   O5x O    -2.4069    1.3241
            7   C5x C    -2.4069   -1.1621
            8   O1a O    -0.9724   -1.1621
            9   C1b C    -0.2586    0.0793
            10  C2x C    -3.1276   -0.7448
            11  O2a O    -3.8448    0.4966
            12  O5x O    -2.4069   -1.9931
            13  C1b C     0.4552    0.4862
            14  C1a C    -4.5655    0.0828
            15  C1b C     1.1690    0.0759
            16  C1b C     1.8862    0.4828
            17  C1b C     2.6034    0.0724
            18  C1b C     3.3207    0.4793
            19  C1b C     4.0345    0.0655
            20  C1b C     4.7517    0.4759
            21  C1b C     5.4690    0.0621
            22  C1a C     6.1862    0.4724
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    7  12 2
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    7  10 1


entry: C10374
name: --- - Morindaparvin A
formula: C15H8O4
kcf:
ATOM        19
            1   C8y C     0.3586    0.1897
            2   C8y C     1.0793    0.5931
            3   C8y C     0.3517   -0.6379
            4   C5x C    -0.3552    0.6034
            5   C8y C     1.7966    0.1759
            6   O2x O     1.2586    1.4034
            7   C5x C    -0.3621   -1.0552
            8   C8x C     1.0621   -1.0586
            9   C8y C    -1.0759    0.1966
            10  O5x O    -0.3517    1.4345
            11  C8x C     1.7828   -0.6517
            12  O2x O     2.4172    0.7241
            13  C1x C     2.0862    1.4862
            14  C8y C    -1.0793   -0.6345
            15  O5x O    -0.3621   -1.8828
            16  C8x C    -1.7897    0.6069
            17  C8x C    -1.7897   -1.0517
            18  C8x C    -2.5103    0.1966
            19  C8x C    -2.5103   -0.6345
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    9  16 1
            16   14  17 1
            17   16  18 2
            18   17  19 2
            19    8  11 2
            20    9  14 2
            21   12  13 1
            22   18  19 1


entry: C10375
name: --- - Riddelline - 18-Hydroxyseneciphylline
formula: C18H23NO6
kcf:
ATOM        25
            1   C1y C    10.5315   -9.2228
            2   C1y C     9.8315   -8.8160
            3   C2y C    11.2315   -8.8263
            4   N1y N    10.5418   -9.8504
            5   O7x O     9.8315   -8.0125
            6   C1x C     9.1728   -9.5297
            7   C1x C    11.2315   -8.0159
            8   C2x C    11.8453   -9.5297
            9   C1x C     9.7832  -10.2297
            10  C1x C    11.2763  -10.2297
            11  C7x C     9.1280   -7.6056
            12  O7x O    11.9418   -7.6125
            13  C2y C     9.1280   -6.7953
            14  O7x O     8.4246   -8.0159
            15  C7x C    11.9453   -6.7987
            16  C1x C     9.8315   -6.3849
            17  C2b C     8.4246   -6.3849
            18  C1z C    11.2384   -6.3884
            19  O7x O    12.6453   -6.3849
            20  C2y C    10.5418   -6.7953
            21  C1a C     7.7142   -6.7953
            22  C1b C    10.8246   -5.6849
            23  O1a O    11.4522   -5.6056
            24  C2a C    10.5384   -7.6056
            25  O1a O    10.0039   -5.6815
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            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    7  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1 #Down
            22   18  23 1 #Up
            23   20  24 2
            24   22  25 1
            25    6   9 1
            26    8  10 1
            27   18  20 1


entry: C10376
name: --- - Morindone
formula: C15H10O5
kcf:
ATOM        20
            1   C8y C     0.7172    0.4172
            2   C8y C     0.7138   -0.4103
            3   C5x C     0.0034    0.8310
            4   C8y C     1.4379    0.8276
            5   C5x C     0.0034   -0.8276
            6   C8x C     1.4310   -0.8310
            7   C8y C    -0.7172    0.4172
            8   O5x O     0.0034    1.6586
            9   C8y C     2.1552    0.4103
            10  O1a O     1.4414    1.6552
            11  C8y C    -0.7172   -0.4103
            12  O5x O     0.0034   -1.6586
            13  C8x C     2.1517   -0.4172
            14  C8x C    -1.4379    0.8310
            15  C1a C     2.8724    0.8207
            16  C8y C    -1.4379   -0.8276
            17  C8x C    -2.1552    0.4172
            18  C8y C    -2.1552   -0.4103
            19  O1a O    -1.4379   -1.6586
            20  O1a O    -2.8759   -0.8276
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   14  17 2
            17   16  18 2
            18   16  19 1
            19   18  20 1
            20    7  11 2
            21    9  13 1
            22   17  18 1


entry: C10377
name: --- - (1S,3R)-Nanaomycin A
formula: C16H14O6
kcf:
ATOM        22
            1   C2y C     0.0621   -0.4862
            2   C2y C     0.0690    0.3414
            3   C5x C    -0.6552   -0.9000
            4   C1x C     0.7724   -0.9069
            5   C5x C    -0.6483    0.7586
            6   C1y C     0.7897    0.7483
            7   C8y C    -1.3690   -0.4793
            8   O5x O    -0.6586   -1.7310
            9   C1y C     1.4931   -0.4966
            10  C8y C    -1.3655    0.3483
            11  O5x O    -0.6448    1.5862
            12  O2x O     1.5035    0.3310
            13  C1a C     0.7966    1.5759
            14  C8x C    -2.0793   -0.8966
            15  C1b C     2.2103   -0.9207
            16  C8y C    -2.0793    0.7621
            17  C8x C    -2.8000   -0.4793
            18  C6a C     2.9241   -0.5000
            19  C8x C    -2.8000    0.3483
            20  O1a O    -2.0793    1.5897
            21  O6a O     3.6414   -0.9172
            22  O6a O     2.9207    0.3276
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1 #Down
            13    7  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19   16  20 1
            20   18  21 1
            21   18  22 2
            22    7  10 2
            23    9  12 1
            24   17  19 1


entry: C10378
name: --- - Rinderine - 9-(+)-Trachelanthylheliotridine
formula: C15H25NO5
kcf:
ATOM        21
            1   C1y C    12.8107  -10.8736
            2   C2y C    13.5865  -10.5943
            3   N1y N    12.8382  -11.7012
            4   C1y C    12.0072  -10.6495
            5   C2x C    14.0934  -11.2426
            6   C1b C    13.5831   -9.7633
            7   C1x C    13.6314  -11.9288
            8   C1x C    12.0658  -11.9874
            9   C1x C    11.5451  -11.3426
            10  O1a O    12.0003   -9.8184
            11  O7a O    14.3003   -9.3460
            12  C7a C    15.0141   -9.7598
            13  C1d C    15.7314   -9.3426
            14  O7a O    15.0107  -10.5874
            15  C1c C    15.7279   -8.5150
            16  C1c C    16.4486   -9.7564
            17  O1a O    16.4279   -8.9069
            18  C1a C    16.4417   -8.0977
            19  C1a C    15.0072   -8.1012
            20  C1a C    17.1624   -9.3391
            21  O1a O    16.4417  -10.5839
BOND        22
            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     4  10 1 #Down
            10    6  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1 #Down
            15   13  16 1
            16   13  17 1 #Up
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21    5   7 1
            22    8   9 1


entry: C10379
name: --- - Norobtusifolin - 2-Hydroxychrysophanol
formula: C15H10O5
kcf:
ATOM        20
            1   C8y C     0.4241   -0.5759
            2   C8y C     0.4310    0.2517
            3   C5x C    -0.2931   -0.9931
            4   C8x C     1.1379   -0.9966
            5   C5x C    -0.2862    0.6655
            6   C8y C     1.1517    0.6552
            7   C8y C    -1.0103   -0.5724
            8   O5x O    -0.2931   -1.8207
            9   C8y C     1.8586   -0.5897
            10  C8y C    -1.0069    0.2586
            11  O5x O    -0.2828    1.4966
            12  C8y C     1.8655    0.2379
            13  O1a O     1.1586    1.4862
            14  C8x C    -1.7172   -0.9897
            15  C1a C     2.5724   -1.0103
            16  C8y C    -1.7172    0.6690
            17  O1a O     2.5862    0.6448
            18  C8x C    -2.4379   -0.5724
            19  C8x C    -2.4379    0.2586
            20  O1a O    -1.7172    1.5000
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   16  19 2
            19   16  20 1
            20    7  10 2
            21    9  12 1
            22   18  19 1


entry: C10380
name: --- - Rosmarinine - Senecionan-11,16-dione, 1,2-dihydro-2,12-dihydroxy-, (1alpha,2alpha)-
formula: C18H27NO6
kcf:
ATOM        25
            1   C1y C     8.4253   -7.0552
            2   N1y N     8.4357   -7.6828
            3   C1y C     7.7253   -6.6483
            4   C1y C     9.1253   -6.6586
            5   C1x C     9.1701   -8.0621
            6   C1x C     7.6770   -8.0621
            7   C1x C     7.0667   -7.3586
            8   O7x O     7.7253   -5.8448
            9   C1y C     9.7357   -7.3586
            10  C1x C     9.1253   -5.8483
            11  C7x C     7.0219   -5.4414
            12  O1a O    10.6564   -7.3586
            13  O7x O     9.8322   -5.4483
            14  C2y C     7.0219   -4.6310
            15  O7x O     6.3253   -5.8483
            16  C7x C     9.8357   -4.6345
            17  C1x C     7.7253   -4.2241
            18  C2b C     6.3253   -4.2241
            19  C1z C     9.1322   -4.2276
            20  O7x O    10.5357   -4.2241
            21  C1y C     8.4357   -4.6310
            22  C1a C     5.6184   -4.6310
            23  C1a C     8.7219   -3.5207
            24  O1a O     9.3426   -3.4414
            25  C1a C     8.4322   -5.4414
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 1 #Up
            10    8  11 1
            11    9  12 1 #Down
            12   10  13 1
            13   11  14 1
            14   11  15 2
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 1 #Down
            23   19  24 1 #Up
            24   21  25 1 #Down
            25    5   9 1
            26    6   7 1
            27   19  21 1


entry: C10381
name: --- - Obtusifolin 2-glucoside
formula: C22H22O10
kcf:
ATOM        32
            1   C8y C     9.7574   -5.7301
            2   C8y C     9.7505   -6.5576
            3   C8y C    10.4781   -5.3266
            4   C5x C     9.0436   -5.3163
            5   C5x C     9.0367   -6.9749
            6   C8x C    10.4643   -6.9818
            7   C8y C    11.1919   -5.7439
            8   O2a O    10.4850   -4.4990
            9   C8y C     8.3264   -5.7266
            10  O5x O     9.0471   -4.4852
            11  C8y C     8.3230   -6.5542
            12  O5x O     9.0367   -7.8025
            13  C8y C    11.1850   -6.5714
            14  O2a O    11.9126   -5.3370
            15  C1a C    11.2092   -4.0887
            16  C8y C     7.6092   -5.3128
            17  C8x C     7.6092   -6.9714
            18  C1a C    11.8988   -6.9956
            19  C1y C    12.6264   -5.7542
            20  C8x C     6.8885   -5.7266
            21  O1a O     7.6092   -4.4852
            22  C8x C     6.8885   -6.5542
            23  O2x O    12.6230   -6.5852
            24  C1y C    13.3471   -5.3473
            25  C1y C    13.3368   -7.0025
            26  C1y C    14.0643   -5.7611
            27  O1a O    13.3505   -4.5163
            28  C1y C    14.0574   -6.5921
            29  C1b C    13.3333   -7.8335
            30  O1a O    14.7850   -5.3542
            31  O1a O    14.7747   -7.0128
            32  O1a O    14.0461   -8.2490
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   11  17 1
            17   13  18 1
            18   19  14 1 #Up
            19   16  20 2
            20   16  21 1
            21   17  22 2
            22   19  23 1
            23   19  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1 #Down
            27   25  28 1
            28   25  29 1 #Up
            29   26  30 1 #Up
            30   28  31 1 #Down
            31    7  13 1
            32    9  11 2
            33   20  22 1
            34   26  28 1
            35   29  32 1


entry: C10382
name: --- - Physcion 8-gentiobioside - Physcion diglucoside - Physcion 8-O-beta-D-gentiobioside
formula: C28H32O15
kcf:
ATOM        43
            1   C8y C    10.1522   -7.8344
            2   C8y C    10.1487   -8.6620
            3   C8y C     9.4349   -7.4206
            4   C5x C    10.8728   -7.4240
            5   C5x C    10.8660   -9.0826
            6   C8x C     9.4349   -9.0792
            7   O2a O     9.4418   -6.5930
            8   C8x C     8.7177   -7.8344
            9   C8y C    11.5901   -7.8413
            10  O5x O    10.8763   -6.5964
            11  C8y C    11.5797   -8.6654
            12  O5x O    10.8625   -9.9102
            13  C8y C     8.7177   -8.6620
            14  C1y C     8.7177   -6.1723
            15  C8y C    12.3073   -7.4344
            16  C8x C    12.2935   -9.0895
            17  O2a O     8.0004   -9.0792
            18  O2x O     8.7142   -5.3413
            19  C1y C     8.0039   -6.5930
            20  C8x C    13.0211   -7.8516
            21  O1a O    12.3177   -6.6068
            22  C8y C    13.0142   -8.6792
            23  C1a C     7.2832   -8.6620
            24  C1y C     7.9935   -4.9344
            25  C1y C     7.2832   -6.1792
            26  O1a O     8.0073   -7.4206
            27  C1a C    13.7280   -9.1033
            28  C1b C     7.9901   -4.1033
            29  C1y C     7.2763   -5.3482
            30  O1a O     6.5659   -6.5999
            31  O2a O     7.2748   -3.6792
            32  O1a O     6.5556   -4.9413
            33  C1y C     6.5637   -3.2560
            34  O2x O     6.5719   -2.4262
            35  C1y C     5.8425   -3.6654
            36  C1y C     5.8587   -2.0059
            37  C1y C     5.1360   -3.2490
            38  O1a O     5.8342   -4.4952
            39  C1y C     5.1392   -2.4204
            40  C1b C     5.8619   -1.1772
            41  O1a O     4.4051   -3.6567
            42  O1a O     4.4193   -1.9960
            43  O1a O     5.1491   -0.7619
BOND        47
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13   14   7 1 #Up
            14    9  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1
            19   15  20 2
            20   15  21 1
            21   16  22 2
            22   17  23 1
            23   18  24 1
            24   19  25 1
            25   19  26 1 #Down
            26   22  27 1
            27   24  28 1 #Up
            28   24  29 1
            29   25  30 1 #Up
            30   28  31 1
            31   29  32 1 #Down
            32   33  31 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1
            39   36  40 1 #Up
            40   37  41 1 #Up
            41   39  42 1 #Down
            42    8  13 1
            43    9  11 2
            44   20  22 1
            45   25  29 1
            46   37  39 1
            47   40  43 1


entry: C10383
name: --- - Sarracine - 7-Angelyl-9-sarracinylplatynecine
formula: C18H27NO5
kcf:
ATOM        24
            1   C1y C     5.0826  -13.0116
            2   C1y C     4.2826  -12.7875
            3   C1y C     5.8620  -12.7323
            4   N1y N     5.1102  -13.8392
            5   O7a O     4.2757  -11.9565
            6   C1x C     3.8206  -13.4841
            7   C1x C     6.3689  -13.3806
            8   C1b C     5.8585  -11.9047
            9   C1x C     4.3378  -14.1289
            10  C1x C     5.9033  -14.0668
            11  O7a O     6.5758  -11.4875
            12  C7a C     7.2895  -11.8978
            13  C2c C     8.0068  -11.4841
            14  O7a O     7.2861  -12.7289
            15  C2b C     8.7206  -11.8944
            16  C1b C     8.0033  -10.6530
            17  C1a C     8.7171  -12.7254
            18  O1a O     7.2827  -10.2392
            19  C7a C     3.5578  -11.5499
            20  O7a O     2.8468  -11.9684
            21  C2c C     3.5509  -10.7250
            22  C1a C     4.2620  -10.3066
            23  C2b C     2.8331  -10.3184
            24  C1a C     2.1221  -10.7368
BOND        25
            1     3   7 1
            2     3   8 1 #Up
            3     4   9 1
            4     4  10 1
            5     8  11 1
            6    11  12 1
            7    12  13 1
            8    12  14 2
            9    13  15 2
            10   13  16 1
            11   15  17 1
            12   16  18 1
            13    6   9 1
            14    7  10 1
            15    5  19 1
            16    1   2 1
            17   19  20 2
            18    1   3 1
            19   19  21 1
            20    1   4 1
            21   21  22 1
            22    2   5 1 #Up
            23   21  23 2
            24    2   6 1
            25   23  24 1


entry: C10384
name: --- - Physcion 8-glucoside - Physcion 8-O-beta-D-monoglucoside
formula: C22H22O10
kcf:
ATOM        32
            1   C8y C    17.2934   -7.9462
            2   C8y C    17.2900   -8.7773
            3   C8y C    16.5762   -7.5359
            4   C5x C    18.0141   -7.5393
            5   C5x C    18.0072   -9.1980
            6   C8x C    16.5762   -9.1945
            7   O2a O    16.5762   -6.7049
            8   C8x C    15.8555   -7.9462
            9   C8y C    18.7314   -7.9531
            10  O5x O    18.0176   -6.7083
            11  C8y C    18.7210   -8.7807
            12  O5x O    18.0038  -10.0255
            13  C8y C    15.8555   -8.7773
            14  C1y C    15.8555   -6.2842
            15  C8y C    19.4520   -7.5497
            16  C8x C    19.4348   -9.2014
            17  O2a O    15.1382   -9.1945
            18  O2x O    15.8520   -5.4566
            19  C1y C    15.1382   -6.7049
            20  C8x C    20.1589   -7.9669
            21  O1a O    19.4589   -6.7186
            22  C8y C    20.1520   -8.7945
            23  C1a C    14.4176   -8.7773
            24  C1y C    15.1314   -5.0462
            25  C1y C    14.4176   -6.2911
            26  O1a O    15.1452   -7.5359
            27  C1a C    20.8658   -9.2152
            28  C1y C    14.4141   -5.4635
            29  C1b C    15.1279   -4.2186
            30  O1a O    13.7072   -6.7117
            31  O1a O    13.6969   -5.0531
            32  O1a O    14.4117   -3.8092
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13   14   7 1 #Up
            14    9  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1
            19   15  20 2
            20   15  21 1
            21   16  22 2
            22   17  23 1
            23   18  24 1
            24   19  25 1
            25   19  26 1 #Down
            26   22  27 1
            27   24  28 1
            28   24  29 1 #Up
            29   25  30 1 #Up
            30   28  31 1 #Down
            31    8  13 1
            32    9  11 2
            33   20  22 1
            34   25  28 1
            35   29  32 1


entry: C10385
name: --- - Plastoquinone-9
formula: C53H80O2
kcf:
ATOM        55
            1   C2y C    -1.8552    1.1379
            2   C5x C    -2.4138    0.8172
            3   C2x C    -1.8552    1.7862
            4   C1b C    -1.3035    0.8207
            5   C2y C    -2.9724    1.1379
            6   O5x O    -2.4138    0.1724
            7   C5x C    -2.4138    2.1103
            8   C2b C    -0.7448    1.1414
            9   C2y C    -2.9724    1.7862
            10  C1a C    -3.5345    0.8172
            11  O5x O    -2.4138    2.7552
            12  C2c C    -0.1862    0.8241
            13  C1a C    -3.5345    2.1103
            14  C1b C     0.3724    1.1448
            15  C1a C    -0.1862    0.1793
            16  C1b C     0.9310    0.8241
            17  C2b C     1.4862    1.1483
            18  C2c C     2.0448    0.8310
            19  C1b C     2.6000    1.1517
            20  C1a C     2.0448    0.1862
            21  C1b C     3.1586    0.8345
            22  C2b C     3.7172    1.1552
            23  C2c C     4.2724    0.8345
            24  C1b C     4.8310    1.1552
            25  C1a C     4.2724    0.1897
            26  C1b C     5.3897    0.8345
            27  C2c C     5.3862    0.1897
            28  C2b C     4.8241   -0.1310
            29  C1a C     5.9448   -0.1379
            30  C1b C     4.8207   -0.7793
            31  C1b C     4.2621   -1.0966
            32  C2b C     3.7034   -0.7759
            33  C2c C     3.1448   -1.0931
            34  C1b C     2.5862   -0.7724
            35  C1a C     3.1448   -1.7379
            36  C1b C     2.0310   -1.0897
            37  C2b C     1.4724   -0.7690
            38  C2c C     0.9172   -1.0862
            39  C1b C     0.3586   -0.7655
            40  C1a C     0.9138   -1.7310
            41  C1b C    -0.2000   -1.0828
            42  C2b C    -0.7586   -0.7621
            43  C2c C    -1.3172   -1.0793
            44  C1b C    -1.8724   -0.7586
            45  C1a C    -1.3172   -1.7241
            46  C1b C    -2.4276   -1.0759
            47  C2b C    -2.9862   -0.7552
            48  C2c C    -3.5448   -1.0724
            49  C1b C    -4.1034   -0.7517
            50  C1a C    -3.5448   -1.7172
            51  C1b C    -4.6621   -1.0690
            52  C2b C    -5.2172   -0.7483
            53  C2c C    -5.7759   -1.0655
            54  C1a C    -6.3310   -0.7448
            55  C1a C    -5.7793   -1.7138
BOND        55
            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     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    8  12 2
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 2
            28   27  29 1
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   41  42 1
            42   42  43 2
            43   43  44 1
            44   43  45 1
            45   44  46 1
            46   46  47 1
            47   47  48 2
            48   48  49 1
            49   48  50 1
            50   49  51 1
            51   51  52 1
            52   52  53 2
            53   53  54 1
            54   53  55 1
            55    7   9 1


entry: C10386
name: --- - Senaetnine
formula: C20H23NO7
kcf:
ATOM        28
            1   C8y C    10.2469   -9.5645
            2   N4y N    10.2572  -10.1956
            3   C1y C     9.5469   -9.1542
            4   C8y C    10.9538   -9.1645
            5   C5x C     9.4986  -10.5749
            6   C8x C    10.9986  -10.5749
            7   C1x C     8.8883   -9.8680
            8   O7x O     9.5469   -8.3473
            9   C8x C    11.5676   -9.8680
            10  C1x C    10.9538   -8.3508
            11  O5x O     9.4951  -11.3956
            12  C7x C     8.8434   -7.9404
            13  O7x O    11.6641   -7.9473
            14  C2y C     8.8434   -7.1266
            15  O7x O     8.1400   -8.3508
            16  C7x C    11.6676   -7.1301
            17  C1x C     9.5469   -6.7163
            18  C2b C     8.1400   -6.7163
            19  C1z C    10.9607   -6.7197
            20  O7x O    12.3710   -6.7163
            21  C1y C    10.2572   -7.1266
            22  C1a C     7.4296   -7.1266
            23  O7a O    11.1745   -5.9301
            24  C1a C    10.5469   -6.0094
            25  C1a C    10.2538   -7.9404
            26  C7a C    11.8848   -5.5163
            27  C1a C    11.8848   -4.6956
            28  O7a O    12.5986   -5.9301
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 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 1 #Up
            23   19  24 1 #Down
            24   21  25 1 #Down
            25   23  26 1
            26   26  27 1
            27   26  28 2
            28    5   7 1
            29    6   9 2
            30   19  21 1


entry: C10387
name: --- - Plumbagin
formula: C11H8O3
kcf:
ATOM        14
            1   C8y C    -0.2069    0.4759
            2   C8y C    -0.2103   -0.3517
            3   C5x C     0.5138    0.8862
            4   C8x C    -0.9207    0.8897
            5   C5x C     0.5069   -0.7724
            6   C8y C    -0.9207   -0.7690
            7   C2y C     1.2310    0.4724
            8   O5x O     0.5172    1.7172
            9   C8x C    -1.6379    0.4759
            10  C2x C     1.2276   -0.3586
            11  O5x O     0.5034   -1.6000
            12  C8x C    -1.6379   -0.3517
            13  O1a O    -0.9207   -1.5966
            14  C1a C     1.9517    0.8793
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 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    7  10 2
            15    9  12 1


entry: C10388
name: --- - Senampeline A
formula: C25H31NO8
kcf:
ATOM        34
            1   C7a C     4.9311   -8.6583
            2   O7a O     5.7998   -9.1125
            3   O7a O     4.2250   -9.0667
            4   C8y C     3.6398  -11.8915
            5   N4y N     3.6598  -12.6970
            6   C1y C     2.8344  -11.6674
            7   C8y C     4.4211  -11.6122
            8   C1y C     2.8853  -12.9790
            9   C8x C     4.4659  -12.9238
            10  C1x C     2.3695  -12.3453
            11  O7a O     2.8275  -10.8585
            12  C8x C     4.9266  -12.2495
            13  C1b C     4.4177  -10.7999
            14  O7a O     2.8853  -13.7776
            15  O7a O     5.1335  -10.3971
            16  C7a C     2.1661  -14.1837
            17  C7a C     5.8561  -10.7999
            18  C1a C     1.4434  -13.7741
            19  O7a O     2.1626  -14.9927
            20  C2c C     6.5720  -10.3902
            21  O7a O     5.8527  -11.6087
            22  C2b C     7.2954  -10.7964
            23  C7a C     2.1137  -10.4562
            24  O7a O     1.4111  -10.8705
            25  C2c C     2.1067   -9.6395
            26  C1a C     2.8135   -9.2252
            27  C2b C     1.3971   -9.2373
            28  C1a C     1.3902   -8.4206
            29  C1a C     7.9974  -10.3808
            30  C1b C     6.5697   -9.5736
            31  C2b C     4.9226   -7.8417
            32  C2c C     4.2122   -7.4408
            33  C1a C     4.2036   -6.6242
            34  C1a C     3.5104   -7.8566
BOND        35
            1     8  14 1 #Up
            2    13  15 1
            3    14  16 1
            4    15  17 1
            5    16  18 1
            6    16  19 2
            7    17  20 1
            8    17  21 2
            9    20  22 2
            10    8  10 1
            11    9  12 2
            12   11  23 1
            13    1   3 2
            14   23  24 2
            15    1   2 1
            16   23  25 1
            17    4   5 1
            18   25  26 1
            19    4   6 1
            20   25  27 2
            21    4   7 2
            22   27  28 1
            23    5   8 1
            24   22  29 1
            25    5   9 1
            26   20  30 1
            27   30   2 1
            28    6  10 1
            29    1  31 1
            30    6  11 1 #Up
            31   31  32 2
            32    7  12 1
            33   32  33 1
            34    7  13 1
            35   32  34 1


entry: C10389
name: --- - Prenylbenzoquinone
formula: C11H12O2
kcf:
ATOM        13
            1   C2y C    -0.2724    0.0966
            2   C5x C    -0.9897    0.5069
            3   C1b C     0.4414    0.5069
            4   C2x C    -0.2724   -0.7345
            5   C2x C    -1.7103    0.0966
            6   O5x O    -0.9897    1.3379
            7   C2b C     1.1586    0.1000
            8   C5x C    -0.9897   -1.1517
            9   C2x C    -1.7103   -0.7345
            10  C2c C     1.8690    0.5103
            11  O5x O    -0.9897   -1.9793
            12  C1a C     2.5862    0.1034
            13  C1a C     1.8690    1.3414
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 2
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13    8   9 1


entry: C10390
name: --- - Primin
formula: C12H16O3
kcf:
ATOM        15
            1   C2y C     0.0034    0.1138
            2   C5x C    -0.7138    0.5276
            3   C2x C     0.0034   -0.7138
            4   C1b C     0.7138    0.5241
            5   C2y C    -1.4345    0.1138
            6   O5x O    -0.7103    1.3552
            7   C5x C    -0.7138   -1.1310
            8   C1b C     1.4310    0.1103
            9   C2x C    -1.4345   -0.7138
            10  O2a O    -2.1517    0.5276
            11  O5x O    -0.7103   -1.9621
            12  C1b C     2.1448    0.5172
            13  C1a C    -2.8690    0.1138
            14  C1b C     2.8621    0.1069
            15  C1a C     3.5793    0.5138
BOND        15
            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     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15    7   9 1


entry: C10391
name: --- - Seneciphylline
formula: C18H23NO5
kcf:
ATOM        24
            1   C1y C     9.3600  -10.4768
            2   C1y C     8.6600  -10.0699
            3   N1y N     9.3704  -11.1079
            4   C2y C    10.0669  -10.0803
            5   C1x C     8.0014  -10.7803
            6   O7x O     8.6600   -9.2596
            7   C1x C     8.6117  -11.4872
            8   C1x C    10.1117  -11.4872
            9   C2x C    10.6773  -10.7803
            10  C1x C    10.0669   -9.2630
            11  C7x C     7.9531   -8.8561
            12  O7x O    10.7773   -8.8630
            13  C2y C     7.9531   -8.0389
            14  O7x O     7.2531   -9.2630
            15  C7x C    10.7807   -8.0423
            16  C1x C     8.6600   -7.6320
            17  C2b C     7.2531   -7.6320
            18  C1z C    10.0738   -7.6355
            19  O7x O    11.4842   -7.6320
            20  C2y C     9.3704   -8.0389
            21  C1a C     6.5428   -8.0389
            22  C1a C     9.6600   -6.9251
            23  O1a O    10.2876   -6.8458
            24  C2a C     9.3669   -8.8561
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    6  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1 #Down
            22   18  23 1 #Up
            23   20  24 2
            24    5   7 1
            25    8   9 1
            26   18  20 1


entry: C10392
name: --- - Pseudohypericin
formula: C30H16O9
kcf:
ATOM        39
            1   C8y C    -0.0931   -0.3897
            2   C8y C    -0.0897    0.4345
            3   C8y C     0.6138   -0.8000
            4   C8y C    -0.8069   -0.8000
            5   C8y C     0.6241    0.8414
            6   C8y C    -0.8034    0.8448
            7   C8y C     1.3310   -0.3931
            8   C8y C     0.6069   -1.6276
            9   C8y C    -1.5172   -0.3897
            10  C8y C    -0.8069   -1.6207
            11  C8y C     1.3379    0.4310
            12  C8y C     0.6310    1.6690
            13  C8y C    -1.5207    0.4379
            14  C8y C    -0.8000    1.6759
            15  C8y C     2.0414   -0.8138
            16  C5x C    -0.0966   -2.0310
            17  C8y C     1.3172   -2.0414
            18  C8y C    -2.2276   -0.8000
            19  C8y C    -1.5207   -2.0276
            20  C8y C     2.0586    0.8310
            21  C5x C    -0.0793    2.0897
            22  C8y C     1.3517    2.0793
            23  C8y C    -2.2379    0.8448
            24  C8y C    -1.5172    2.0931
            25  C8x C     2.0345   -1.6414
            26  C1b C     2.7655   -0.4069
            27  O5x O    -0.1000   -2.8621
            28  O1a O     1.3069   -2.8724
            29  C8x C    -2.2310   -1.6172
            30  O1a O    -2.9448   -0.3793
            31  O1a O    -1.5207   -2.8552
            32  C8x C     2.0655    1.6552
            33  C1a C     2.7724    0.4103
            34  O5x O    -0.0759    2.9172
            35  O1a O     1.3586    2.9069
            36  C8x C    -2.2379    1.6759
            37  O1a O    -2.9552    0.4345
            38  O1a O    -1.5172    2.9207
            39  O1a O     3.4793   -0.8276
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 2
            14    7  15 2
            15    8  16 1
            16    8  17 1
            17    9  18 2
            18   10  19 1
            19   11  20 2
            20   12  21 1
            21   12  22 1
            22   13  23 2
            23   14  24 1
            24   15  25 1
            25   15  26 1
            26   16  27 2
            27   17  28 1
            28   18  29 1
            29   18  30 1
            30   19  31 1
            31   20  32 1
            32   20  33 1
            33   21  34 2
            34   22  35 1
            35   23  36 1
            36   23  37 1
            37   24  38 1
            38   26  39 1
            39    7  11 1
            40    9  13 1
            41   10  16 1
            42   14  21 1
            43   17  25 2
            44   19  29 2
            45   22  32 2
            46   24  36 2


entry: C10393
name: --- - Senecivernine - 21-Norsenecionan-11,16-dione, 12-hydroxy-14-methyl-, (12zeta,13zeta)-
formula: C18H25NO5
kcf:
ATOM        24
            1   C1y C    13.3530  -10.7286
            2   N1y N    13.3634  -11.3596
            3   C1y C    12.6530  -10.3182
            4   C2y C    14.0565  -10.3320
            5   C1x C    12.6013  -11.7389
            6   C1x C    14.1013  -11.7389
            7   C1x C    11.9909  -11.0320
            8   O7x O    12.6530   -9.5113
            9   C2x C    14.6703  -11.0320
            10  C1x C    14.0565   -9.5148
            11  C7x C    11.9461   -9.1079
            12  O7x O    14.7668   -9.1148
            13  C2y C    11.9461   -8.2906
            14  O7x O    11.2427   -9.5148
            15  C7x C    14.7703   -8.2941
            16  C1y C    12.6530   -7.8837
            17  C2a C    11.2427   -7.8837
            18  C1z C    14.0634   -7.8872
            19  O7x O    15.4737   -7.8837
            20  C1y C    13.3634   -8.2906
            21  C1a C    12.6461   -7.0561
            22  C1a C    13.6530   -7.1768
            23  O1a O    14.2772   -7.0975
            24  C1a C    13.3599   -9.1079
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     4  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1 #Down
            21   18  22 1 #Down
            22   18  23 1 #Up
            23   20  24 1 #Down
            24    5   7 1
            25    6   9 1
            26   18  20 1


entry: C10394
name: --- - Pseudopurpurin
formula: C15H8O7
kcf:
ATOM        22
            1   C8y C     0.0310   -0.3138
            2   C8y C     0.0379    0.5138
            3   C5x C    -0.6862   -0.7310
            4   C8y C     0.7448   -0.7345
            5   C5x C    -0.6793    0.9276
            6   C8y C     0.7586    0.9172
            7   C8y C    -1.4034   -0.3103
            8   O5x O    -0.6862   -1.5586
            9   C8y C     1.4655   -0.3276
            10  O1a O     0.7345   -1.5655
            11  C8y C    -1.4000    0.5207
            12  O5x O    -0.6759    1.7586
            13  C8y C     1.4724    0.5000
            14  O1a O     0.7655    1.7483
            15  C8x C    -2.1172   -0.7276
            16  C6a C     2.1759   -0.7483
            17  C8x C    -2.1172    0.9310
            18  O1a O     2.1897    0.9069
            19  C8x C    -2.8345   -0.3103
            20  O6a O     2.8966   -0.3379
            21  O6a O     2.1655   -1.5793
            22  C8x C    -2.8345    0.5207
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 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    9  16 1
            16   11  17 1
            17   13  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 2
            21   17  22 2
            22    7  11 2
            23    9  13 1
            24   19  22 1


entry: C10395
name: --- - Purpurin
formula: C14H8O5
kcf:
ATOM        19
            1   C8y C     0.4172    0.3724
            2   C8y C     0.4103   -0.4552
            3   C5x C    -0.3000    0.7897
            4   C8y C     1.1379    0.7793
            5   C5x C    -0.3069   -0.8690
            6   C8y C     1.1241   -0.8759
            7   C8y C    -1.0207    0.3793
            8   O5x O    -0.2966    1.6172
            9   C8y C     1.8517    0.3586
            10  O1a O     1.1448    1.6069
            11  C8y C    -1.0241   -0.4517
            12  O5x O    -0.3069   -1.7000
            13  C8x C     1.8448   -0.4655
            14  O1a O     1.1172   -1.7069
            15  C8x C    -1.7310    0.7931
            16  O1a O     2.5724    0.7655
            17  C8x C    -1.7310   -0.8655
            18  C8x C    -2.4517    0.3793
            19  C8x C    -2.4517   -0.4517
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            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    9  16 1
            16   11  17 1
            17   15  18 2
            18   17  19 2
            19    7  11 2
            20    9  13 1
            21   18  19 1


entry: C10396
name: --- - Senkirkine
formula: C19H27NO6
kcf:
ATOM        26
            1   C1y C    11.4990   -8.9710
            2   C5x C    12.1956   -9.3779
            3   O7x O    11.4990   -8.1710
            4   C1x C    10.8473   -9.6779
            5   C2y C    12.8921   -8.9814
            6   O5x O    12.1852   -8.5676
            7   C7x C    10.8025   -7.7710
            8   C1x C    11.4508  -10.3745
            9   C1x C    12.8921   -8.1745
            10  C2x C    13.4956   -9.6779
            11  C2y C    10.8025   -6.9641
            12  O7x O    10.1059   -8.1745
            13  N1y N    12.2059   -9.9986
            14  O7x O    13.5956   -7.7779
            15  C1x C    12.9370  -10.3745
            16  C1x C    11.4990   -6.5607
            17  C2b C    10.1059   -6.5607
            18  C1a C    12.1990  -10.8124
            19  C7x C    13.5990   -6.9676
            20  C1y C    12.2059   -6.9641
            21  C1a C     9.4025   -6.9641
            22  C1z C    12.8990   -6.5641
            23  O7x O    14.2956   -6.5607
            24  C1a C    12.2025   -7.7710
            25  C1a C    12.4921   -5.8572
            26  O1a O    13.1094   -5.7779
BOND        27
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 2
            17   13  18 1
            18   14  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1 #Down
            24   22  25 1 #Down
            25   22  26 1 #Up
            26   13  15 1
            27   20  22 1


entry: C10397
name: --- - Purpurin 1-methyl ether
formula: C15H10O5
kcf:
ATOM        20
            1   C8y C     0.3241    0.2690
            2   C8y C     0.3172   -0.5586
            3   C5x C    -0.3931    0.6897
            4   C8y C     1.0448    0.6793
            5   C5x C    -0.4000   -0.9690
            6   C8y C     1.0310   -0.9759
            7   C8y C    -1.1138    0.2759
            8   O5x O    -0.3897    1.5172
            9   C8y C     1.7586    0.2552
            10  O2a O     1.0517    1.5069
            11  C8y C    -1.1172   -0.5517
            12  O5x O    -0.4000   -1.7966
            13  C8x C     1.7517   -0.5690
            14  O1a O     1.0207   -1.8035
            15  C8x C    -1.8241    0.6931
            16  O1a O     2.4793    0.6655
            17  C1a C     1.7759    1.9138
            18  C8x C    -1.8241   -0.9655
            19  C8x C    -2.5448    0.2759
            20  C8x C    -2.5448   -0.5517
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   15  19 2
            19   18  20 2
            20    7  11 2
            21    9  13 1
            22   19  20 1


entry: C10398
name: --- - Ramentaceone - 7-Methyljuglone
formula: C11H8O3
kcf:
ATOM        14
            1   C8y C     0.1034    0.4759
            2   C8y C     0.1000   -0.3517
            3   C5x C     0.8241    0.8862
            4   C8x C    -0.6138    0.8897
            5   C8y C    -0.6138   -0.7690
            6   C5x C     0.8172   -0.7724
            7   C2x C     1.5379    0.4690
            8   O5x O     0.8276    1.7138
            9   C8y C    -1.3345    0.4759
            10  C8x C    -1.3345   -0.3517
            11  O1a O    -0.6103   -1.5966
            12  C2x C     1.5345   -0.3586
            13  O5x O     0.8138   -1.6000
            14  C1a C    -2.0517    0.8897
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 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    9  14 1
            14    7  12 2
            15    9  10 1


entry: C10399
name: --- - Rapanone
formula: C19H30O4
kcf:
ATOM        23
            1   C2y C    -2.5172    0.0483
            2   C5x C    -3.2345    0.4586
            3   C2y C    -2.5172   -0.7828
            4   C1b C    -1.8103    0.4586
            5   C2y C    -3.9552    0.0483
            6   O5x O    -3.2345    1.2897
            7   C5x C    -3.2345   -1.1966
            8   O1a O    -1.8035   -1.1966
            9   C1b C    -1.0931    0.0517
            10  C2x C    -3.9552   -0.7828
            11  O1a O    -4.6724    0.4621
            12  O5x O    -3.2345   -2.0276
            13  C1b C    -0.3759    0.4655
            14  C1b C     0.3414    0.0552
            15  C1b C     1.0586    0.4690
            16  C1b C     1.7759    0.0586
            17  C1b C     2.4897    0.4724
            18  C1b C     3.2069    0.0655
            19  C1b C     3.9207    0.4759
            20  C1b C     4.6379    0.0690
            21  C1b C     5.3517    0.4793
            22  C1b C     6.0690    0.0724
            23  C1a C     6.7862    0.4862
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    7  12 2
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    7  10 1


entry: C10400
name: --- - Supinidine
formula: C8H13NO
kcf:
ATOM        10
            1   C1y C    -0.3069    0.1414
            2   N1y N    -0.3448   -0.6862
            3   C2y C     0.4828    0.3655
            4   C1x C    -1.0828    0.4310
            5   C1x C     0.4345   -0.9724
            6   C1x C    -1.1379   -0.9034
            7   C2x C     0.9414   -0.3207
            8   C1b C     0.8931    1.0862
            9   C1x C    -1.5966   -0.2207
            10  O1a O     1.7172    1.0862
BOND        11
            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     8  10 1
            10    5   7 1
            11    6   9 1


entry: C10401
name: --- - Rhein
formula: C15H8O6
kcf:
ATOM        21
            1   C8y C     0.2793    0.3966
            2   C8y C     0.2690   -0.4310
            3   C5x C    -0.4379    0.8103
            4   C8y C     1.0000    0.8000
            5   C5x C    -0.4448   -0.8483
            6   C8x C     0.9828   -0.8517
            7   C8y C    -1.1586    0.4034
            8   O5x O    -0.4345    1.6414
            9   C8x C     1.7103    0.3828
            10  O1a O     1.0069    1.6310
            11  C8y C    -1.1621   -0.4276
            12  O5x O    -0.4483   -1.6759
            13  C8y C     1.7035   -0.4448
            14  C8y C    -1.8759    0.8138
            15  C8x C    -1.8759   -0.8448
            16  C6a C     2.4138   -0.8552
            17  C8x C    -2.5966    0.4034
            18  O1a O    -1.8759    1.6448
            19  C8x C    -2.5966   -0.4276
            20  O6a O     3.1276   -0.4379
            21  O6a O     2.4138   -1.6862
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 2
            21    7  11 2
            22    9  13 1
            23   17  19 1


entry: C10402
name: --- - Rubiadin
formula: C15H10O4
kcf:
ATOM        19
            1   C8y C     0.3414    0.3310
            2   C8y C     0.3345   -0.4966
            3   C5x C    -0.3759    0.7448
            4   C8y C     1.0621    0.7345
            5   C5x C    -0.3828   -0.9138
            6   C8x C     1.0483   -0.9207
            7   C8y C    -1.0966    0.3345
            8   O5x O    -0.3724    1.5759
            9   C8y C     1.7759    0.3172
            10  O1a O     1.0690    1.5655
            11  C8y C    -1.1000   -0.4931
            12  O5x O    -0.3828   -1.7414
            13  C8y C     1.7690   -0.5103
            14  C8x C    -1.8069    0.7483
            15  C1a C     2.4966    0.7241
            16  C8x C    -1.8069   -0.9103
            17  O1a O     2.4828   -0.9345
            18  C8x C    -2.5276    0.3345
            19  C8x C    -2.5276   -0.4931
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 2
            18   16  19 2
            19    7  11 2
            20    9  13 1
            21   18  19 1


entry: C10403
formula: C15H25NO4
name:
--- 
- Supinine
- Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aS-(7(2R*,3S*),7aR*))-

kcf:
ATOM        20
            1   C1y C    10.3059   -9.5814
            2   C2y C    11.0818   -9.3020
            3   N1y N    10.3335  -10.4089
            4   C1x C     9.5025   -9.3572
            5   C2x C    11.5887   -9.9503
            6   C1b C    11.0818   -8.4710
            7   C1x C    11.1266  -10.6365
            8   C1x C     9.5611  -10.6952
            9   C1x C     9.0404  -10.0503
            10  O7a O    11.7956   -8.0538
            11  C7a C    12.5094   -8.4676
            12  C1d C    13.2266   -8.0503
            13  O7a O    12.5059   -9.2951
            14  C1c C    13.2232   -7.2227
            15  C1c C    13.9439   -8.4641
            16  O1a O    13.9523   -7.6605
            17  C1a C    13.9370   -6.8055
            18  C1a C    12.5025   -6.8089
            19  C1a C    14.6576   -8.0434
            20  O1a O    13.9370   -9.2917
BOND        21
            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     6  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1 #Down
            14   12  15 1
            15   12  16 1 #Up
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Up
            20    5   7 1
            21    8   9 1


entry: C10404
name: --- - Sennoside A
formula: C42H38O20
kcf:
ATOM        62
            1   C1y C    24.9240   -3.3547
            2   C1y C    24.9592   -5.5422
            3   C8y C    25.6283   -2.9495
            4   C8y C    24.2266   -2.9460
            5   C8y C    25.6635   -5.9475
            6   C8y C    24.2659   -5.9475
            7   C8y C    25.6318   -2.1422
            8   C8x C    26.3216   -3.3582
            9   C8y C    24.2301   -2.1311
            10  C8x C    23.5333   -3.3513
            11  C8y C    25.6600   -6.7589
            12  C8x C    26.3643   -5.5491
            13  C8y C    24.2625   -6.7589
            14  C8x C    23.5651   -5.5422
            15  C5x C    24.9309   -1.7293
            16  C8y C    26.3395   -1.7439
            17  C8y C    27.0224   -2.9564
            18  C8y C    23.5333   -1.7293
            19  C8x C    22.8324   -2.9460
            20  C5x C    24.9592   -7.1642
            21  C8y C    26.3499   -7.1677
            22  C8y C    27.0652   -5.9621
            23  C8y C    23.5582   -7.1531
            24  C8x C    22.8608   -5.9441
            25  O5x O    24.9344   -0.9221
            26  C8x C    27.0293   -2.1526
            27  O1a O    26.3430   -0.9324
            28  C6a C    27.7156   -3.3693
            29  O2a O    23.5333   -0.9221
            30  C8x C    22.8324   -2.1311
            31  O5x O    24.9557   -7.9714
            32  C8x C    27.0577   -6.7693
            33  O1a O    26.3464   -7.9749
            34  C6a C    27.7585   -5.5568
            35  O2a O    23.5582   -7.9680
            36  C8x C    22.8573   -6.7513
            37  O6a O    28.4165   -2.9564
            38  O6a O    27.7156   -4.1764
            39  C1y C    22.8324   -0.5134
            40  O6a O    28.4594   -5.9552
            41  O6a O    27.7585   -4.7419
            42  C1y C    22.8504   -8.3664
            43  O2x O    22.8290    0.2980
            44  C1y C    22.1281   -0.9186
            45  O2x O    22.1461   -7.9611
            46  C1y C    22.8504   -9.1736
            47  C1y C    22.1212    0.6876
            48  C1y C    21.4238   -0.5203
            49  O1a O    22.1316   -1.7293
            50  C1y C    21.4418   -8.3664
            51  C1y C    22.1496   -9.5789
            52  O1a O    23.5547   -9.5789
            53  C1y C    21.4204    0.2870
            54  C1b C    22.1178    1.5013
            55  O1a O    20.7306   -0.9255
            56  C1y C    21.4453   -9.1770
            57  C1b C    20.7486   -7.9645
            58  O1a O    22.1496  -10.3936
            59  O1a O    20.7195    0.6862
            60  O1a O    21.4135    1.9078
            61  O1a O    20.7486   -9.5789
            62  O1a O    20.0506   -8.3655
BOND        69
            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 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 2
            19   11  20 1
            20   11  21 1
            21   12  22 2
            22   13  23 1
            23   14  24 2
            24   15  25 2
            25   16  26 2
            26   16  27 1
            27   17  28 1
            28   18  29 1
            29   18  30 2
            30   20  31 2
            31   21  32 2
            32   21  33 1
            33   22  34 1
            34   23  35 1
            35   23  36 2
            36   28  37 1
            37   28  38 2
            38   39  29 1 #Up
            39   34  40 1
            40   34  41 2
            41   42  35 1 #Up
            42   39  43 1
            43   39  44 1
            44   42  45 1
            45   42  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 1 #Down
            49   45  50 1
            50   46  51 1
            51   46  52 1 #Down
            52   47  53 1
            53   47  54 1 #Up
            54   48  55 1 #Up
            55   50  56 1
            56   50  57 1 #Up
            57   51  58 1 #Up
            58   53  59 1 #Down
            59   54  60 1
            60   56  61 1 #Down
            61    9  15 1
            62   13  20 1
            63   17  26 1
            64   19  30 1
            65   22  32 1
            66   24  36 1
            67   48  53 1
            68   51  56 1
            69   57  62 1


entry: C10405
name: --- - Tectoquinone - 2-Methylanthraquinone
formula: C15H10O2
kcf:
ATOM        17
            1   C8y C     0.5483    0.3690
            2   C8y C     0.5448   -0.4621
            3   C5x C    -0.1690    0.7828
            4   C8x C     1.2690    0.7793
            5   C5x C    -0.1690   -0.8759
            6   C8x C     1.2621   -0.8793
            7   C8y C    -0.8897    0.3690
            8   O5x O    -0.1655    1.6103
            9   C8y C     1.9862    0.3621
            10  C8y C    -0.8897   -0.4621
            11  O5x O    -0.1655   -1.7069
            12  C8x C     1.9828   -0.4655
            13  C8x C    -1.6035    0.7828
            14  C1a C     2.7069    0.7724
            15  C8x C    -1.6035   -0.8759
            16  C8x C    -2.3207    0.3690
            17  C8x C    -2.3207   -0.4621
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   13  16 2
            16   15  17 2
            17    7  10 2
            18    9  12 1
            19   16  17 1


entry: C10406
name: --- - Tricrozarin A
formula: C13H10O8
kcf:
ATOM        21
            1   C8y C    -0.1345    0.4207
            2   C8y C    -0.1379   -0.4103
            3   C8y C    -0.8517    0.8310
            4   C5x C     0.5793    0.8276
            5   C8y C    -0.8517   -0.8276
            6   C5x C     0.5724   -0.8310
            7   C8y C    -1.5724    0.4207
            8   O1a O    -0.8517    1.6621
            9   C2y C     1.2966    0.4138
            10  O5x O     0.5828    1.6586
            11  C8y C    -1.5724   -0.4103
            12  O1a O    -0.8483   -1.6552
            13  C2y C     1.2931   -0.4172
            14  O5x O     0.5690   -1.6586
            15  O2x O    -2.3621    0.6724
            16  O2a O     2.0172    0.8241
            17  O2x O    -2.3586   -0.6690
            18  O2a O     2.0103   -0.8345
            19  C1x C    -2.8483    0.0000
            20  C1a C     2.7345    0.4069
            21  C1a C     2.7310   -0.4207
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    9  16 1
            16   11  17 1
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21    7  11 1
            22    9  13 2
            23   17  19 1


entry: C10407
name: --- - Ventinone A
formula: C17H14O6
kcf:
ATOM        23
            1   C8y C     0.6897    0.4000
            2   C8y C     0.6793   -0.4276
            3   C5x C    -0.0276    0.8138
            4   C8y C     1.4103    0.8034
            5   C5x C    -0.0345   -0.8448
            6   C8y C     1.3931   -0.8517
            7   C8y C    -0.7448    0.4034
            8   O5x O    -0.0241    1.6414
            9   C8y C     2.1207    0.3862
            10  O1a O     1.4172    1.6310
            11  C8y C    -0.7483   -0.4241
            12  O5x O    -0.0379   -1.6724
            13  C8y C     2.1138   -0.4414
            14  O1a O     1.3862   -1.6793
            15  C8y C    -1.4621    0.8172
            16  C1a C     2.8448    0.7931
            17  C8x C    -1.4621   -0.8414
            18  C1a C     2.8276   -0.8655
            19  C8x C    -2.1828    0.4034
            20  O1a O    -1.4586    1.6448
            21  C8y C    -2.1828   -0.4241
            22  O2a O    -2.9000   -0.8414
            23  C1a C    -3.6172   -0.4241
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    9  16 1
            16   11  17 1
            17   13  18 1
            18   15  19 2
            19   15  20 1
            20   17  21 2
            21   21  22 1
            22   22  23 1
            23    7  11 2
            24    9  13 1
            25   19  21 1


entry: C10408
name: --- - Symlandine - 7-Angelyl-9-(-)-viridiflorylretronecine
formula: C20H31NO6
kcf:
ATOM        27
            1   C1y C     4.3742  -12.9801
            2   N1y N     4.4018  -13.7993
            3   C2y C     5.1453  -12.7049
            4   C1y C     3.5826  -12.7559
            5   C1x C     3.6378  -14.0848
            6   C1x C     5.1901  -14.0227
            7   C2x C     5.6514  -13.3448
            8   C1b C     5.1418  -11.8822
            9   C1x C     3.1281  -13.4448
            10  O7a O     3.5757  -11.9332
            11  O7a O     5.8549  -11.4725
            12  C7a C     6.5638  -11.8788
            13  C1d C     7.2727  -11.4656
            14  O7a O     6.5603  -12.7014
            15  C1c C     7.9823  -11.8753
            16  C1a C     8.6913  -11.4622
            17  O1a O     7.9789  -12.6945
            18  C7a C     2.8661  -11.5308
            19  O7a O     2.1634  -11.9451
            20  C2c C     2.8593  -10.7142
            21  C1a C     3.5620  -10.2999
            22  C2b C     2.1497  -10.3118
            23  C1a C     1.4429  -10.7260
            24  O1a O     8.0791  -10.8970
            25  C1c C     7.2657  -10.6487
            26  C1a C     7.9789  -10.2333
            27  C1a C     6.5535  -10.2367
BOND        28
            1     8  11 1
            2    11  12 1
            3    12  13 1
            4    12  14 2
            5    13  15 1
            6    15  16 1
            7    15  17 1 #Down
            8     5   9 1
            9     6   7 1
            10   10  18 1
            11    1   2 1
            12   18  19 2
            13    1   3 1
            14   18  20 1
            15    1   4 1
            16   20  21 1
            17    2   5 1
            18   20  22 2
            19    2   6 1
            20   22  23 1
            21    3   7 2
            22   13  24 1 #Up
            23    3   8 1
            24   13  25 1 #Down
            25    4   9 1
            26    4  10 1 #Up
            27   25  26 1
            28   25  27 1


entry: C10409
name: --- - Symphytine - 7-Tiglyl-9-(-)-viridiflorylretronecine
formula: C20H31NO6
kcf:
ATOM        27
            1   C1y C    11.2242   -7.7801
            2   N1y N    11.2518   -8.5993
            3   C2y C    11.9953   -7.5049
            4   C1y C    10.4326   -7.5559
            5   C1x C    10.4878   -8.8848
            6   C1x C    12.0401   -8.8227
            7   C2x C    12.5014   -8.1448
            8   C1b C    11.9918   -6.6822
            9   C1x C     9.9781   -8.2448
            10  O7a O    10.4257   -6.7332
            11  O7a O    12.7049   -6.2725
            12  C7a C    13.4138   -6.6788
            13  C1d C    14.1227   -6.2656
            14  O7a O    13.4103   -7.5014
            15  C1c C    14.8323   -6.6753
            16  C1a C    15.5413   -6.2622
            17  O1a O    14.8289   -7.4945
            18  C7a C     9.7161   -6.3308
            19  O7a O     9.0134   -6.7451
            20  C2c C     9.7093   -5.5142
            21  C1a C    10.4120   -5.0999
            22  C2b C     8.9997   -5.1118
            23  O1a O    14.9291   -5.6970
            24  C1c C    14.1157   -5.4487
            25  C1a C    14.8289   -5.0333
            26  C1a C    13.4035   -5.0367
            27  C1a C     8.9933   -4.2868
BOND        28
            1     8  11 1
            2    11  12 1
            3    12  13 1
            4    12  14 2
            5    13  15 1
            6    15  16 1
            7    15  17 1 #Down
            8     5   9 1
            9     6   7 1
            10   10  18 1
            11    1   2 1
            12   18  19 2
            13    1   3 1
            14   18  20 1
            15    1   4 1
            16   20  21 1
            17    2   5 1
            18   20  22 2
            19    2   6 1
            20    3   7 2
            21   13  23 1 #Up
            22    3   8 1
            23   13  24 1 #Down
            24    4   9 1
            25    4  10 1 #Up
            26   24  25 1
            27   24  26 1
            28   22  27 1


entry: C10410
name: --- - Triangularine - 6-Angelyl-9-sarracinylretronecine
formula: C18H25NO5
kcf:
ATOM        24
            1   C1y C    10.4698  -11.6616
            2   C1y C     9.6664  -11.4409
            3   C2y C    11.2457  -11.3823
            4   N1y N    10.4940  -12.4892
            5   O7a O     9.6595  -10.6065
            6   C1x C     9.2043  -12.1341
            7   C2x C    11.7560  -12.0306
            8   C1b C    11.2422  -10.5547
            9   C1x C     9.7215  -12.7789
            10  C1x C    11.2905  -12.7168
            11  O7a O    11.9595  -10.1375
            12  C7a C    12.6767  -10.5478
            13  C2c C    13.3940  -10.1341
            14  O7a O    12.6733  -11.3789
            15  C2b C    14.1078  -10.5444
            16  C1b C    13.3905   -9.3030
            17  C1a C    14.1009  -11.3754
            18  C7a C     8.9416  -10.1999
            19  O7a O     8.2306  -10.6183
            20  C2c C     8.9348   -9.3749
            21  C1a C     9.6458   -8.9565
            22  C2b C     8.2169   -8.9683
            23  C1a C     7.5059   -9.3867
            24  O1a O    12.6743   -8.8935
BOND        25
            1     3   7 2
            2     3   8 1
            3     4   9 1
            4     4  10 1
            5     8  11 1
            6    11  12 1
            7    12  13 1
            8    12  14 2
            9    13  15 2
            10   13  16 1
            11   15  17 1
            12    6   9 1
            13    7  10 1
            14    5  18 1
            15    1   2 1
            16   18  19 2
            17    1   3 1
            18   18  20 1
            19    1   4 1
            20   20  21 1
            21    2   5 1 #Up
            22   20  22 2
            23    2   6 1
            24   22  23 1
            25   16  24 1


entry: C10411
name: --- - Tussilagine
formula: C10H17NO3
kcf:
ATOM        14
            1   C1y C    14.0176  -10.4288
            2   C1y C    14.8182  -10.1977
            3   N1y N    13.9831  -11.2605
            4   C1x C    13.2375  -10.1322
            5   C1z C    15.2803  -10.8915
            6   C1x C    14.7699  -11.5543
            7   C1x C    13.1823  -11.4853
            8   C1x C    12.7161  -10.7949
            9   C1a C    15.8603  -11.4716
            10  O1a O    15.9845  -10.4701
            11  C7a C    14.8125   -9.3667
            12  O7a O    15.5208   -8.9500
            13  C1a C    16.2417   -9.3542
            14  O7a O    14.0908   -8.9596
BOND        15
            1     2   5 1
            2     3   6 1
            3     3   7 1
            4     4   8 1
            5     5   9 1 #Up
            6     5  10 1 #Down
            7     5   6 1
            8     7   8 1
            9     2  11 1 #Down
            10    1   2 1
            11   11  12 1
            12    1   3 1
            13   12  13 1
            14    1   4 1
            15   11  14 2


entry: C10412
name: --- - Uplandicine - 7-Acetyl-9-echimidinylretronecine
formula: C17H27NO7
kcf:
ATOM        25
            1   C1y C     3.2819  -11.1555
            2   C2y C     4.0529  -10.8803
            3   N1y N     3.3095  -11.9747
            4   C1y C     2.4902  -10.9355
            5   C2x C     4.5556  -11.5237
            6   C1b C     4.0495  -10.0576
            7   C1x C     2.5454  -12.2678
            8   C1x C     4.0977  -12.2057
            9   C1x C     2.0323  -11.6203
            10  O7a O     2.4833  -10.1128
            11  O7a O     4.7625   -9.6445
            12  C7a C     1.7745   -9.6997
            13  C7a C     5.4680  -10.0542
            14  C1d C     6.1734   -9.6411
            15  O7a O     5.4611  -10.8734
            16  C1d C     6.1699   -8.8219
            17  C1c C     6.8823  -10.0508
            18  C1a C     6.8789   -8.4087
            19  C1a C     5.4577   -8.4122
            20  O1a O     6.1665   -7.9991
            21  C1a C     7.5954   -9.6376
            22  O1a O     6.8789  -10.8699
            23  O7a O     1.0670  -10.1057
            24  C1a C     1.7772   -8.8831
            25  O1a O     7.0388   -9.0606
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     4  10 1 #Up
            8     6  11 1
            9    10  12 1
            10   11  13 1
            11   13  14 1
            12   13  15 2
            13   14  16 1
            14   14  17 1
            15   16  18 1
            16   16  19 1
            17   16  20 1
            18   17  21 1
            19   17  22 1 #Down
            20    5   8 1
            21    7   9 1
            22   12  23 2
            23    1   2 1
            24   12  24 1
            25    1   3 1
            26   14  25 1 #Up


entry: C10413
name: --- - Usaramine - Mucronatine
formula: C18H25NO6
kcf:
ATOM        25
            1   C1y C    13.8962  -10.3940
            2   C1y C    13.1997   -9.9836
            3   C2y C    14.6031   -9.9940
            4   N1y N    13.9066  -11.0250
            5   O7x O    13.1997   -9.1767
            6   C1x C    12.5376  -10.6974
            7   C1x C    14.6031   -9.1802
            8   C2x C    15.2169  -10.6974
            9   C1x C    13.1480  -11.4043
            10  C1x C    14.6480  -11.4043
            11  C7x C    12.4928   -8.7698
            12  O7x O    15.3135   -8.7767
            13  C2y C    12.4928   -7.9560
            14  O7x O    11.7893   -9.1802
            15  C7x C    15.3169   -7.9595
            16  C1x C    13.1997   -7.5457
            17  C2b C    11.7893   -7.5457
            18  C1z C    14.6100   -7.5491
            19  O7x O    16.0204   -7.5457
            20  C1y C    13.9066   -7.9560
            21  C1a C    11.7859   -6.7181
            22  C1b C    14.1962   -6.8422
            23  O1a O    14.8238   -6.7595
            24  C1a C    13.9031   -8.7698
            25  O1a O    13.3721   -6.8353
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            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    7  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1 #Down
            22   18  23 1 #Up
            23   20  24 1 #Down
            24   22  25 1
            25    6   9 1
            26    8  10 1
            27   18  20 1


entry: C10414
name: --- - Dalbergin
formula: C16H12O4
kcf:
ATOM        20
            1   C8y C     0.0345    0.2724
            2   C8y C     0.7517   -0.1483
            3   C8y C     0.0379    1.1000
            4   C8x C    -0.6759   -0.1448
            5   C8y C     0.7483   -0.9759
            6   C8x C     1.4724    0.2655
            7   C8x C    -0.6759    1.5138
            8   O7x O     0.7586    1.5103
            9   C8y C    -1.3966    0.2724
            10  C8x C     0.0310   -1.3828
            11  C8x C     1.4655   -1.3897
            12  C8y C     1.4759    1.0966
            13  C8y C    -1.3966    1.1000
            14  O1a O    -2.1138   -0.1448
            15  C8x C     0.0276   -2.2138
            16  C8x C     1.4621   -2.2207
            17  O7x O     2.1966    1.5035
            18  O2a O    -2.1138    1.5138
            19  C8x C     0.7414   -2.6345
            20  C1a C    -2.8310    1.1035
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 2
            17   13  18 1
            18   15  19 2
            19   18  20 1
            20    8  12 1
            21    9  13 1
            22   16  19 1


entry: C10415
name: --- - (+-)-Dalbergioidin
formula: C15H12O6
kcf:
ATOM        21
            1   C8y C    -0.9897    0.2621
            2   C8y C    -0.9862    1.0897
            3   C5x C    -0.2724   -0.1552
            4   C8y C    -1.7035   -0.1517
            5   O2x O    -0.2655    1.5035
            6   C8x C    -1.7035    1.5069
            7   C1y C     0.4448    0.2552
            8   O5x O    -0.2759   -0.9828
            9   C8x C    -2.4207    0.2621
            10  O1a O    -1.7000   -0.9793
            11  C1x C     0.4483    1.0828
            12  C8y C    -2.4207    1.0897
            13  C8y C     1.1621   -0.1621
            14  O1a O    -3.1414    1.5069
            15  C8y C     1.1517   -0.9897
            16  C8x C     1.8759    0.2483
            17  C8x C     1.8690   -1.4103
            18  O1a O     0.4310   -1.4000
            19  C8x C     2.5931   -0.1655
            20  C8y C     2.5897   -0.9966
            21  O1a O     3.3069   -1.4138
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 2
            20   20  21 1
            21    7  11 1
            22    9  12 1
            23   19  20 1


entry: C10416
name: --- - Dalpanin
formula: C26H30O12
kcf:
ATOM        38
            1   C1y C     2.5812  -10.2861
            2   C1y C     1.8746   -9.8645
            3   C1y C     1.8906   -9.0396
            4   C1y C     2.6129   -8.6370
            5   C1y C     3.3234   -9.0674
            6   O2x O     3.3073   -9.8923
            7   O1a O     1.1567  -10.2592
            8   O1a O     1.1885   -8.6093
            9   O1a O     2.6290   -7.8121
            10  C1b C     4.0459   -8.6648
            11  O1a O     4.0604   -7.8440
            12  C8y C     2.5652  -11.1085
            13  C8y C     3.2686  -11.5154
            14  C8y C     3.2652  -12.3284
            15  O2x O     3.9749  -11.1120
            16  C8y C     1.8556  -11.5154
            17  C5x C     3.9680  -12.7380
            18  C8y C     2.5652  -12.7346
            19  C1x C     4.6707  -11.5223
            20  C8x C     1.8556  -12.3284
            21  O1a O     1.1529  -11.1085
            22  C1y C     4.6672  -12.3353
            23  O5x O     3.9645  -13.5477
            24  O1a O     2.5652  -13.5477
            25  C8y C     5.3734  -12.7415
            26  C8x C     5.3630  -13.5546
            27  C8y C     6.0727  -12.3422
            28  C8y C     6.0589  -13.9684
            29  C8x C     6.7720  -12.7484
            30  O1a O     6.0727  -11.5326
            31  C8y C     6.7685  -13.5615
            32  C1x C     6.2279  -14.7711
            33  O2x O     7.3789  -14.1133
            34  C1y C     7.0409  -14.8573
            35  C1d C     7.4478  -15.5635
            36  C1a C     8.4051  -15.5497
            37  C1a C     6.8892  -16.2801
            38  O1a O     7.8678  -16.3663
BOND        42
            1     6   1 1
            2     2   7 1 #Down
            3     3   8 1 #Up
            4     4   9 1 #Down
            5     5  10 1 #Up
            6    10  11 1
            7     1  12 1 #Up
            8     1   2 1
            9     2   3 1
            10    3   4 1
            11    4   5 1
            12    5   6 1
            13   13  12 1
            14   13  14 2
            15   13  15 1
            16   12  16 2
            17   14  17 1
            18   14  18 1
            19   15  19 1
            20   16  20 1
            21   16  21 1
            22   17  22 1
            23   17  23 2
            24   18  24 1
            25   22  25 1
            26   25  26 2
            27   25  27 1
            28   26  28 1
            29   27  29 2
            30   27  30 1
            31   28  31 2
            32   28  32 1
            33   31  33 1
            34   32  34 1
            35   34  35 1
            36   35  36 1
            37   35  37 1
            38   35  38 1
            39   18  20 2
            40   19  22 1
            41   29  31 1
            42   33  34 1


entry: C10417
name: --- - Deguelin
formula: C23H22O6
kcf:
ATOM        29
            1   C8y C    -1.0379    0.4759
            2   C8y C    -0.3241    0.8690
            3   C8y C    -1.7276    0.8966
            4   O2x O    -1.0552   -0.3759
            5   C5x C     0.3690    0.4414
            6   C8x C    -0.3069    1.6793
            7   C8y C    -1.7103    1.7069
            8   C2x C    -2.4379    0.5103
            9   C1y C    -0.3690   -0.7655
            10  C1y C     0.3483   -0.3724
            11  O5x O     1.0897    0.8345
            12  C8x C    -1.0000    2.1000
            13  O2x O    -2.4035    2.1276
            14  C2x C    -3.1276    0.9310
            15  C1x C    -0.3931   -1.5862
            16  C8y C     1.0517   -0.8103
            17  C1z C    -3.1103    1.7379
            18  O2x O     0.3000   -2.0138
            19  C8y C     1.0276   -1.6241
            20  C8x C     1.7724   -0.4241
            21  C1a C    -3.8103    2.1621
            22  C1a C    -3.8276    1.2655
            23  C8x C     1.7172   -2.0621
            24  C8y C     2.4690   -0.8517
            25  C8y C     2.4414   -1.6759
            26  O2a O     3.1897   -0.4655
            27  O2a O     3.1276   -2.1034
            28  C1a C     3.8862   -0.8966
            29  C1a C     3.8517   -1.7172
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    5  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   16  20 1
            20   17  21 1
            21   17  22 1
            22   19  23 1
            23   20  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29    7  12 1
            30    9  10 1
            31   14  17 1
            32   18  19 1
            33   24  25 1


entry: C10418
name: --- - (+-)-5-Deoxykievitone
formula: C20H20O5
kcf:
ATOM        25
            1   C8y C    -0.8276    0.3862
            2   C8y C    -0.8310   -0.4414
            3   C8y C    -1.5448    0.8000
            4   O2x O    -0.1069    0.7966
            5   C5x C    -0.1138   -0.8621
            6   C8x C    -1.5448   -0.8586
            7   C8y C    -2.2655    0.3862
            8   C1b C    -1.5448    1.6276
            9   C1x C     0.6034    0.3793
            10  C1y C     0.6000   -0.4483
            11  O5x O    -0.1172   -1.6897
            12  C8x C    -2.2655   -0.4414
            13  O1a O    -2.9828    0.8000
            14  C2b C    -0.8241    2.0448
            15  C8y C     1.3172   -0.8690
            16  C2c C    -0.8241    2.8724
            17  C8y C     1.3103   -1.6965
            18  C8x C     2.0345   -0.4517
            19  C1a C    -0.1034    3.2862
            20  C1a C    -1.5414    3.2862
            21  C8x C     2.0276   -2.1103
            22  O1a O     0.5897   -2.1034
            23  C8x C     2.7517   -0.8724
            24  C8y C     2.7483   -1.7035
            25  O1a O     3.4655   -2.1172
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 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   14  16 2
            16   15  17 2
            17   15  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   17  22 1
            22   18  23 2
            23   21  24 2
            24   24  25 1
            25    7  12 1
            26    9  10 1
            27   23  24 1


entry: C10419
name: --- - Ferreirin
formula: C16H14O6
kcf:
ATOM        22
            1   C1y C     0.2586    0.3034
            2   C8y C     0.9724   -0.1172
            3   C5x C    -0.4517   -0.1103
            4   C1x C     0.2621    1.1276
            5   C8y C     0.9655   -0.9414
            6   C8x C     1.6862    0.2966
            7   C8y C    -1.1655    0.3069
            8   O5x O    -0.4552   -0.9379
            9   O2x O    -0.4448    1.5379
            10  C8x C     1.6759   -1.3517
            11  O1a O     0.2483   -1.3448
            12  C8x C     2.3966   -0.1241
            13  C8y C    -1.1621    1.1345
            14  C8y C    -1.8724   -0.1103
            15  C8y C     2.3931   -0.9483
            16  C8x C    -1.8724    1.5414
            17  C8x C    -2.5931    0.3069
            18  O1a O    -1.8724   -0.9310
            19  O2a O     3.1103   -1.3586
            20  C8y C    -2.5931    1.1345
            21  C1a C     3.8207   -0.9517
            22  O1a O    -3.3069    1.5414
BOND        24
            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 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    7  14 1
            14   10  15 2
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 2
            20   19  21 1
            21   20  22 1
            22    9  13 1
            23   12  15 1
            24   17  20 1


entry: C10420
name: --- - Genistein 8-C-glucoside
formula: C21H20O10
kcf:
ATOM        31
            1   C1y C     1.8530  -12.6519
            2   C1y C     1.1464  -12.2261
            3   C1y C     1.1624  -11.4011
            4   C1y C     1.8847  -11.0027
            5   C1y C     2.5911  -11.4289
            6   O2x O     2.5750  -12.2539
            7   O1a O     0.4285  -12.6250
            8   O1a O     0.4603  -10.9750
            9   O1a O     1.9008  -10.1779
            10  C1b C     3.3135  -11.0305
            11  O1a O     3.3280  -10.2098
            12  C8y C     1.8372  -13.4725
            13  C8y C     2.5434  -13.8857
            14  C8y C     2.5400  -14.7091
            15  O2x O     3.2634  -13.4760
            16  C8y C     1.1138  -13.8857
            17  C8y C     3.2565  -15.1332
            18  C8y C     1.8372  -15.1228
            19  C8x C     3.9695  -13.8926
            20  C8x C     1.1138  -14.7091
            21  O1a O     0.4042  -13.4725
            22  C8y C     3.9661  -14.7160
            23  O5x O     3.2530  -15.9531
            24  O1a O     1.8372  -15.9531
            25  C8y C     4.6827  -15.1366
            26  C8x C     4.6792  -15.9600
            27  C8x C     5.4033  -14.7125
            28  C8x C     5.4033  -16.3697
            29  C8x C     6.1164  -15.1263
            30  C8y C     6.1164  -15.9600
            31  O1a O     6.8398  -16.3732
BOND        34
            1     5  10 1 #Up
            2    10  11 1
            3     1   2 1
            4     2   3 1
            5     3   4 1
            6     1  12 1 #Up
            7     4   5 1
            8     5   6 1
            9     6   1 1
            10    2   7 1 #Down
            11    3   8 1 #Up
            12    4   9 1 #Down
            13   13  12 1
            14   13  14 2
            15   13  15 1
            16   12  16 2
            17   14  17 1
            18   14  18 1
            19   15  19 1
            20   16  20 1
            21   16  21 1
            22   17  22 1
            23   17  23 2
            24   18  24 1
            25   22  25 1
            26   25  26 2
            27   25  27 1
            28   26  28 1
            29   27  29 2
            30   28  30 2
            31   30  31 1
            32   18  20 2
            33   19  22 2
            34   29  30 1


entry: C10421
name: --- - Glabridin
formula: C20H20O4
kcf:
ATOM        24
            1   C8y C    14.9010  -14.0980
            2   C8y C    15.6086  -14.5049
            3   C8y C    14.1831  -14.5049
            4   C2x C    14.9044  -13.2697
            5   C8y C    15.6052  -15.3297
            6   O2x O    16.3266  -14.0980
            7   C8x C    14.1831  -15.3297
            8   O2x O    13.4693  -14.0876
            9   C2x C    14.1900  -12.8552
            10  C1x C    16.3197  -15.7477
            11  C8x C    14.8975  -15.7443
            12  C1x C    17.0376  -14.5117
            13  C1z C    13.4727  -13.2628
            14  C1y C    17.0342  -15.3366
            15  C1a C    12.7616  -12.8448
            16  C1a C    12.7237  -13.7594
            17  C8y C    17.7487  -15.7546
            18  C8y C    17.7418  -16.5760
            19  C8x C    18.4598  -15.3435
            20  C8x C    18.4529  -16.9932
            21  O1a O    17.0238  -16.9863
            22  C8x C    19.1736  -15.7581
            23  C8y C    19.1701  -16.5829
            24  O1a O    19.8811  -17.0001
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1 #Up
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 2
            23   23  24 1
            24    7  11 2
            25    9  13 1
            26   12  14 1
            27   22  23 1


entry: C10422
name: --- - (-)-Glyceollin II
formula: C20H18O5
kcf:
ATOM        25
            1   C1z C     1.2414    0.1241
            2   C1y C     0.5310   -0.2724
            3   C8y C     1.8448   -0.4207
            4   C1x C     1.2448    0.9448
            5   O1a O     1.8931    0.6207
            6   C8y C    -0.1724    0.1379
            7   O2x O     0.6931   -1.0724
            8   C8y C     1.5103   -1.1621
            9   C8x C     2.6621   -0.3414
            10  O2x O     0.5414    1.3586
            11  C8y C    -0.1690    0.9517
            12  C8x C    -0.8793   -0.2759
            13  C8x C     1.9828   -1.8276
            14  C8x C     3.1345   -1.0035
            15  C8x C    -0.8793    1.3655
            16  C8y C    -1.5897    0.1310
            17  C8y C     2.7931   -1.7517
            18  C8y C    -1.5897    0.9517
            19  C2x C    -2.2931   -0.2759
            20  O1a O     3.2724   -2.4172
            21  O2x O    -2.2931    1.3655
            22  C2x C    -3.0069    0.1310
            23  C1z C    -3.0069    0.9517
            24  C1a C    -3.7172    1.3655
            25  C1a C    -3.7517    0.4138
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    9  14 2
            14   11  15 1
            15   12  16 2
            16   13  17 2
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 2
            22   21  23 1
            23   23  24 1
            24   23  25 1
            25    7   8 1
            26   10  11 1
            27   14  17 1
            28   16  18 1
            29   22  23 1


entry: C10424
name: --- - Hildecarpin
formula: C17H14O7
kcf:
ATOM        24
            1   C1z C     0.4621    0.3621
            2   C1y C    -0.2448   -0.0379
            3   C8y C     1.0621   -0.1897
            4   C1x C     0.4655    1.1724
            5   O1a O     1.1483    0.8517
            6   C8y C    -0.9483    0.3655
            7   O2x O    -0.0828   -0.8345
            8   C8y C     0.7241   -0.9241
            9   C8x C     1.8690   -0.1103
            10  O2x O    -0.2345    1.5862
            11  C8y C    -0.9448    1.1793
            12  C8x C    -1.6448   -0.0379
            13  C8x C     1.2000   -1.5862
            14  C8y C     2.3379   -0.7655
            15  C8x C    -1.6448    1.5862
            16  C8y C    -2.3517    0.3655
            17  C8y C     2.0069   -1.5103
            18  O2x O     3.1483   -0.8517
            19  C8y C    -2.3517    1.1793
            20  O2a O    -3.0655   -0.0483
            21  O2x O     2.6103   -2.0586
            22  C1x C     3.3172   -1.6517
            23  O1a O    -3.0517    1.5897
            24  C1a C    -3.7793    0.3621
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    9  14 2
            14   11  15 1
            15   12  16 2
            16   13  17 2
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 1
            24    7   8 1
            25   10  11 1
            26   14  17 1
            27   16  19 1
            28   21  22 1


entry: C10425
name: --- - Hispaglabridin A
formula: C25H28O4
kcf:
ATOM        29
            1   C8y C    10.3023   -8.6068
            2   C8y C     9.5947   -8.1999
            3   C8y C    10.2988   -9.4281
            4   O2x O    11.0134   -8.1999
            5   C8y C     8.8802   -8.6068
            6   C2x C     9.6016   -7.3785
            7   C1x C    11.0065   -9.8427
            8   C8x C     9.5947   -9.8392
            9   C1x C    11.7245   -8.6137
            10  C8x C     8.8802   -9.4281
            11  O2x O     8.1733   -8.1930
            12  C2x C     8.8905   -6.9605
            13  C1y C    11.7210   -9.4316
            14  C1z C     8.1767   -7.3715
            15  C8y C    12.4320   -9.8496
            16  C1a C     7.3408   -7.8654
            17  C1a C     7.3932   -6.9087
            18  C8y C    13.1397   -9.4385
            19  C8x C    12.4217  -10.6676
            20  C8y C    13.8466   -9.8530
            21  O1a O    13.1397   -8.6171
            22  C8x C    13.1328  -11.0814
            23  C8y C    13.8431  -10.6745
            24  C1b C    14.5577   -9.4454
            25  O1a O    14.5508  -11.0848
            26  C2b C    15.2686   -9.8599
            27  C2c C    15.9797   -9.4523
            28  C1a C    16.6908   -9.8668
            29  C1a C    15.9832   -8.6309
BOND        32
            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   11  14 1
            14   13  15 1 #Up
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 2
            27   27  28 1
            28   27  29 1
            29    8  10 2
            30    9  13 1
            31   12  14 1
            32   22  23 2


entry: C10426
name: --- - 1'-Acetoxychavicol acetate
formula: C13H14O4
kcf:
ATOM        17
            1   C8y C     0.6793   -0.1000
            2   C1c C     1.3897    0.3172
            3   C8x C     0.6793   -0.9276
            4   C8x C    -0.0379    0.3172
            5   O7a O     1.3897    1.1483
            6   C2b C     2.1069   -0.0966
            7   C8x C    -0.0379   -1.3414
            8   C8x C    -0.7586   -0.1000
            9   C7a C     0.6690    1.5586
            10  C2a C     2.8207    0.3207
            11  C8y C    -0.7586   -0.9276
            12  C1a C    -0.0448    1.1483
            13  O7a O     0.6690    2.3897
            14  O7a O    -1.4759   -1.3414
            15  C7a C    -2.1931   -0.9276
            16  C1a C    -2.9035   -1.3414
            17  O7a O    -2.1931   -0.1000
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    8  11 1


entry: C10427
name: --- - 1'-Acetoxyeugenol acetate
formula: C14H16O5
kcf:
ATOM        19
            1   C8y C     0.7207    0.1517
            2   C1c C     1.4345    0.5690
            3   C8x C     0.7207   -0.6793
            4   C8x C     0.0034    0.5690
            5   O7a O     1.4310    1.3966
            6   C2b C     2.1483    0.1552
            7   C8y C     0.0034   -1.0897
            8   C8x C    -0.7172    0.1517
            9   C7a C     0.7138    1.8103
            10  C2a C     2.8621    0.5724
            11  C8y C    -0.7172   -0.6793
            12  O2a O     0.0034   -1.9207
            13  C1a C    -0.0034    1.3966
            14  O7a O     0.7103    2.6379
            15  O7a O    -1.4345   -1.0897
            16  C1a C    -0.7138   -2.3379
            17  C7a C    -2.1517   -0.6793
            18  C1a C    -2.8621   -1.0897
            19  O7a O    -2.1517    0.1517
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   12  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 2
            19    8  11 1


entry: C10428
name: --- - Anethole
formula: C10H12O
comment: Anethole: major constituent of Fennel
kcf:
ATOM        11
            1   C8y C    21.8400  -16.6484
            2   C8x C    21.8400  -18.0484
            3   C8x C    20.6383  -15.9484
            4   C2b C    23.0476  -15.9484
            5   C8x C    20.6383  -18.7542
            6   C8x C    19.4191  -16.6484
            7   C2b C    24.2608  -16.6367
            8   C8y C    19.4191  -18.0484
            9   C1a C    25.4741  -15.9424
            10  O2a O    18.2058  -18.7542
            11  C1a C    16.9866  -18.0484
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11    6   8 1


entry: C10429
name: --- - Apiole
formula: C12H14O4
kcf:
ATOM        16
            1   C8y C     9.2348   -8.4561
            2   C8y C     9.2314   -9.2872
            3   C8y C     9.9520   -8.0458
            4   O2x O     8.4451   -8.2010
            5   C8y C     9.9520   -9.7044
            6   O2x O     8.4417   -9.5458
            7   C8y C    10.6693   -8.4596
            8   O2a O     9.9555   -7.2182
            9   C1x C     7.9589   -8.8699
            10  C8x C    10.6693   -9.2872
            11  O2a O     9.9520  -10.5355
            12  C1b C    11.3831   -8.0527
            13  C1a C     9.2348   -6.8010
            14  C2b C    12.1003   -8.4630
            15  C2a C    12.8141   -8.0561
            16  C1a C     9.2375  -10.9480
BOND        17
            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    7  12 1
            12    8  13 1
            13   12  14 1
            14   14  15 2
            15    6   9 1
            16    7  10 2
            17   11  16 1


entry: C10430
name: --- - beta-Asarone - cis-Asarone
formula: C12H16O3
kcf:
ATOM        15
            1   C8y C     0.6241    0.5241
            2   C8y C     0.6207   -0.3034
            3   C8x C    -0.0931    0.9414
            4   C2b C     1.3448    0.9379
            5   C8x C    -0.0931   -0.7172
            6   O2a O     1.3379   -0.7207
            7   C8y C    -0.8138    0.5241
            8   C2b C     2.0621    0.5207
            9   C8y C    -0.8138   -0.3034
            10  C1a C     1.3276   -1.5448
            11  O2a O    -1.5310    0.9414
            12  C1a C     2.0586   -0.3103
            13  O2a O    -1.5310   -0.7172
            14  C1a C    -2.2483    0.5276
            15  C1a C    -2.2483   -0.3034
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 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15    7   9 1


entry: C10431
name: --- - Caffeic acid 3-glucoside
formula: C15H18O9
kcf:
ATOM        24
            1   C8x C     5.0682  -10.0327
            2   C8y C     5.0682  -10.8577
            3   C8y C     5.7843  -11.2702
            4   C8x C     6.4964  -10.8577
            5   C8x C     6.4964  -10.0327
            6   C8y C     5.7843   -9.6202
            7   O2a O     4.3539  -11.2664
            8   O1a O     5.7854  -12.0952
            9   C2b C     5.7854   -8.7952
            10  C2b C     6.5004   -8.3836
            11  C6a C     6.5014   -7.5586
            12  O6a O     5.7875   -7.1452
            13  C1y C     3.6366  -11.6775
            14  O2x O     2.9194  -11.2671
            15  C1y C     3.6366  -12.5085
            16  C1y C     2.1987  -11.6809
            17  C1y C     2.9228  -12.9292
            18  O1a O     4.3540  -12.8902
            19  C1y C     2.1987  -12.5120
            20  C1b C     1.4815  -11.2671
            21  O1a O     2.9228  -13.7568
            22  O1a O     1.4815  -12.9292
            23  O1a O     0.7608  -11.6809
            24  O6a O     7.2164   -7.1470
BOND        25
            1    11  12 1
            2     6   1 2
            3     2   7 1
            4     1   2 1
            5     3   8 1
            6     2   3 2
            7     6   9 1
            8     3   4 1
            9     9  10 2
            10    4   5 2
            11   10  11 1
            12   13   7 1 #Up
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23   17  19 1
            24    5   6 1
            25   11  24 2


entry: C10432
name: --- - 1-Caffeoyl-4-deoxyquinic acid
formula: C16H18O8
kcf:
ATOM        24
            1   C8y C     2.5917   -0.6292
            2   C8y C     2.5917   -1.4458
            3   C8x C     3.2995   -1.8542
            4   C8x C     4.0032   -1.4458
            5   C8y C     4.0032   -0.6292
            6   C8x C     3.2995   -0.2208
            7   C2b C     4.7138   -0.2214
            8   C2b C     5.4196   -0.6302
            9   C7a C     6.1261   -0.2224
            10  O7a O     7.0028   -0.7230
            11  O1a O     1.8857   -0.2205
            12  O1a O     1.8857   -1.8545
            13  O7a O     6.1267    0.5942
            14  C1x C     7.0833   -1.5458
            15  C1y C     7.0833   -2.3625
            16  C1x C     7.7912   -2.7708
            17  C1y C     8.4990   -2.3625
            18  C1x C     8.4990   -1.5458
            19  C1z C     7.7912   -1.1375
            20  C6a C     7.7922   -0.3208
            21  O6a O     8.4989    0.0866
            22  O6a O     7.0866    0.0884
            23  O1a O     6.3774   -2.7712
            24  O1a O     9.2055   -2.7703
BOND        25
            1     2  12 1
            2     6   1 2
            3     9  13 2
            4     5   7 1
            5     1   2 1
            6     7   8 2
            7     2   3 2
            8     8   9 1
            9    14  15 1
            10   15  16 1
            11   16  17 1
            12   17  18 1
            13   18  19 1
            14   19  14 1
            15    3   4 1
            16   19  20 1 #Up
            17    9  10 1
            18   20  21 1
            19    4   5 2
            20   20  22 2
            21   19  10 1 #Down
            22    1  11 1
            23   15  23 1 #Down
            24    5   6 1
            25   17  24 1 #Up


entry: C10433
name: --- - 1-Caffeoyl-beta-D-glucose
formula: C15H18O9
kcf:
ATOM        24
            1   C1y C    -1.3655   -0.1034
            2   O2x O    -2.0828    0.3103
            3   C1y C    -1.3621   -0.9276
            4   O7a O    -0.6517    0.3103
            5   C1y C    -2.7966   -0.1034
            6   C1y C    -2.0793   -1.3448
            7   O1a O    -0.6483   -1.3414
            8   C7a C     0.0586   -0.1034
            9   C1y C    -2.7966   -0.9310
            10  C1b C    -3.5103    0.3069
            11  O1a O    -2.0793   -2.1690
            12  C2b C     0.7724    0.3103
            13  O7a O     0.0586   -0.9276
            14  O1a O    -3.5103   -1.3448
            15  O1a O    -4.2276   -0.1069
            16  C2b C     1.4862   -0.1034
            17  C8y C     2.1966    0.3103
            18  C8x C     2.1966    1.1345
            19  C8x C     2.9138   -0.1034
            20  C8y C     2.9138    1.5483
            21  C8x C     3.6276    0.3103
            22  C8y C     3.6276    1.1345
            23  O1a O     2.9138    2.3724
            24  O1a O     4.3414    1.5483
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22   20  23 1
            23   22  24 1
            24    6   9 1
            25   21  22 1


entry: C10434
name: --- - 5-O-Caffeoylshikimic acid
formula: C16H16O8
kcf:
ATOM        24
            1   C1y C    14.5418  -15.6789
            2   C1x C    14.5349  -14.8555
            3   C1y C    13.8288  -16.0954
            4   O7a O    15.2583  -16.0988
            5   C2y C    13.8184  -14.4451
            6   C1y C    13.1122  -15.6892
            7   O1a O    13.8322  -16.9223
            8   C7a C    15.9714  -15.6892
            9   C2x C    13.1087  -14.8624
            10  C6a C    13.8150  -13.6217
            11  O1a O    12.3991  -16.1023
            12  C2b C    16.6776  -16.1023
            13  O7a O    15.9714  -14.8624
            14  O6a O    13.0984  -13.2121
            15  O6a O    14.5280  -13.2052
            16  C2b C    17.3948  -15.6927
            17  C8y C    18.1079  -16.1057
            18  C8x C    18.8245  -15.6927
            19  C8x C    18.1079  -16.9292
            20  C8y C    19.5341  -16.1057
            21  C8x C    18.8245  -17.3430
            22  C8y C    19.5341  -16.9292
            23  O1a O    20.2505  -15.6927
            24  O1a O    20.2505  -17.3430
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1 #Down
            11    8  12 1
            12    8  13 2
            13   10  14 2
            14   10  15 1
            15   12  16 2
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   22  24 1
            24    6   9 1
            25   21  22 2


entry: C10435
name: --- - Carpacin
formula: C11H12O3
kcf:
ATOM        14
            1   C8y C    -1.0759    0.3552
            2   C8y C    -1.0759   -0.4724
            3   C8x C    -0.3552    0.7690
            4   O2x O    -1.8655    0.6138
            5   C8x C    -0.3552   -0.8897
            6   O2x O    -1.8690   -0.7310
            7   C8y C     0.3586    0.3552
            8   C1x C    -2.3517   -0.0586
            9   C8y C     0.3586   -0.4724
            10  C2b C     1.0724    0.7690
            11  O2a O     1.0724   -0.8862
            12  C2b C     1.7897    0.3552
            13  C1a C     1.7897   -0.4690
            14  C1a C     2.5069    0.7690
BOND        15
            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    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14    6   8 1
            15    7   9 2


entry: C10436
name: --- - Centrolobine
formula: C20H24O3
kcf:
ATOM        23
            1   C8y C     1.2793    1.0966
            2   C1y C     1.2793    0.2690
            3   C8x C     1.9931    1.5035
            4   C8x C     0.5586    1.5069
            5   O2x O     0.5621   -0.1483
            6   C1x C     1.9897   -0.1483
            7   C8x C     1.9931    2.3345
            8   C8x C     0.5621    2.3345
            9   C1y C     0.5586   -0.9724
            10  C1x C     1.9897   -0.9759
            11  C8y C     1.2793    2.7517
            12  C1b C    -0.1552   -1.3828
            13  C1x C     1.2759   -1.3862
            14  O2a O     1.2793    3.5793
            15  C1b C    -0.8724   -0.9690
            16  C1a C     1.9966    3.9931
            17  C8y C    -1.5862   -1.3793
            18  C8x C    -1.5862   -2.2069
            19  C8x C    -2.3034   -0.9655
            20  C8x C    -2.3034   -2.6241
            21  C8x C    -3.0241   -1.3793
            22  C8y C    -3.0241   -2.2069
            23  O1a O    -3.7414   -2.6241
BOND        25
            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     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22   22  23 1
            23    8  11 1
            24   10  13 1
            25   21  22 1


entry: C10437
name: --- - Chicoric acid
formula: C22H18O12
kcf:
ATOM        34
            1   C1c C    -0.3138    0.1345
            2   C1c C     0.3966   -0.2793
            3   O7a O    -1.0310   -0.2828
            4   C6a C    -0.3172    0.9621
            5   O7a O     1.1138    0.1379
            6   C6a C     0.4000   -1.1069
            7   C7a C    -1.7483    0.1310
            8   O6a O     0.3966    1.3759
            9   O6a O    -1.0379    1.3724
            10  C7a C     1.8310   -0.2759
            11  O6a O    -0.3138   -1.5207
            12  O6a O     1.1172   -1.5172
            13  C2b C    -2.4655   -0.2862
            14  O7a O    -1.7517    0.9586
            15  C2b C     2.5483    0.1414
            16  O7a O     1.8310   -1.1035
            17  C2b C    -3.1828    0.1241
            18  C2b C     3.2655   -0.2690
            19  C8y C    -3.8966   -0.2897
            20  C8y C     3.9793    0.1448
            21  C8x C    -4.6103    0.1241
            22  C8x C    -3.8966   -1.1207
            23  C8x C     3.9828    0.9724
            24  C8x C     4.6966   -0.2690
            25  C8y C    -5.3310   -0.2897
            26  C8x C    -4.6103   -1.5345
            27  C8y C     4.7000    1.3828
            28  C8x C     5.4138    0.1448
            29  C8y C    -5.3310   -1.1207
            30  O1a O    -6.0448    0.1241
            31  C8y C     5.4172    0.9724
            32  O1a O     4.7000    2.2138
            33  O1a O    -6.0448   -1.5345
            34  O1a O     6.1310    1.3828
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   10  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   20  24 2
            24   21  25 2
            25   22  26 1
            26   23  27 2
            27   24  28 1
            28   25  29 1
            29   25  30 1
            30   27  31 1
            31   27  32 1
            32   29  33 1
            33   31  34 1
            34   26  29 2
            35   28  31 2


entry: C10438
name: --- - Cinnamic acid
formula: C9H8O2
kcf:
ATOM        11
            1   C8y C    -0.2552   -0.3759
            2   C2b C    -0.2621    0.4517
            3   C8x C    -0.9759   -0.7862
            4   C8x C     0.4621   -0.7862
            5   C2b C     0.4483    0.8655
            6   C8x C    -0.9759   -1.6172
            7   C8x C     0.4621   -1.6172
            8   C6a C     0.4483    1.6931
            9   C8x C    -0.2552   -2.0345
            10  O6a O     1.1690    2.1069
            11  O6a O    -0.2655    2.1000
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    7   9 1


entry: C10439
name: --- - 4'-Cinnamoylmussatioside
formula: C34H44O16
kcf:
ATOM        50
            1   C8x C    -1.9780   -1.1375
            2   C8x C    -1.9780   -1.9542
            3   C8x C    -1.2701   -2.3625
            4   C8x C    -0.5623   -1.9542
            5   C8y C    -0.5623   -1.1375
            6   C8x C    -1.2701   -0.7292
            7   C1b C     9.7792    0.5125
            8   C1b C    10.4853    0.9208
            9   O2a O     8.9105    0.9667
            10  C8y C    11.1914    0.5125
            11  C8x C    11.1871   -0.2996
            12  C8x C    11.8974   -0.7079
            13  C8y C    12.6035   -0.2996
            14  C8x C    12.6035    0.5171
            15  C8x C    11.8974    0.9254
            16  O1a O    13.3097   -0.7079
            17  C1y C     6.7875    0.5583
            18  C1y C     6.7875   -0.2583
            19  C1y C     7.4954   -0.6667
            20  C1y C     8.2032   -0.2583
            21  C1y C     8.2032    0.5583
            22  O2x O     7.4954    0.9667
            23  C1b C     6.0816    0.9670
            24  O1a O     6.0816   -0.6670
            25  O1a O     7.4964   -1.4833
            26  O1a O     8.9096   -0.6661
            27  C1x C     1.5958   -2.5083
            28  C1y C     1.5958   -3.3250
            29  C1y C     2.3037   -3.7333
            30  C1y C     3.0074   -3.3250
            31  C1y C     3.0074   -2.5083
            32  O2x O     2.3037   -2.1000
            33  O2a O     3.8346   -2.0214
            34  O1a O     3.7138   -3.7328
            35  O1a O     2.3047   -4.5500
            36  O1a O     0.8857   -3.7337
            37  C1y C     3.1250    0.0208
            38  C1y C     3.1250   -0.7958
            39  C1y C     3.8329   -1.2042
            40  C1y C     4.5365   -0.7958
            41  C1y C     4.5365    0.0208
            42  O2x O     3.8329    0.4292
            43  C1a C     2.4191    0.4295
            44  O7a O     2.3857   -1.2170
            45  C2b C     0.8500   -1.1375
            46  C7a C     1.5603   -0.7292
            47  O7a O     1.5603    0.0875
            48  O2a O     5.3180    0.5120
            49  C2b C     0.1439   -0.7292
            50  O1a O     5.2471   -1.2036
BOND        54
            1    19  25 1 #Up
            2    10  11 2
            3    20  26 1 #Down
            4    21   9 1 #Up
            5    11  12 1
            6    12  13 2
            7    13  14 1
            8    14  15 2
            9    15  10 1
            10    7   8 1
            11   27  28 1
            12   28  29 1
            13   29  30 1
            14   30  31 1
            15   31  32 1
            16   32  27 1
            17   13  16 1
            18   31  33 1 #Up
            19    2   3 2
            20   30  34 1 #Down
            21    7   9 1
            22   29  35 1 #Up
            23    3   4 1
            24   28  36 1 #Down
            25    8  10 1
            26    4   5 2
            27    5   6 1
            28   17  18 1
            29   18  19 1
            30   19  20 1
            31   37  38 1
            32   38  39 1
            33   39  40 1
            34   40  41 1
            35   41  42 1
            36   42  37 1
            37   20  21 1
            38   37  43 1 #Down
            39   21  22 1
            40   38  44 1 #Up
            41   22  17 1
            42    6   1 2
            43   45  46 1
            44   46  44 1
            45   17  23 1 #Up
            46   46  47 2
            47   39  33 1 #Down
            48   41  48 1 #Up
            49   48  23 1
            50   18  24 1 #Down
            51   45  49 2
            52   49   5 1
            53    1   2 1
            54   40  50 1 #Down


entry: C10441
name: --- - 4-p-Coumaroylquinic acid
formula: C16H18O8
kcf:
ATOM        24
            1   C1y C     5.8510  -18.7283
            2   C1y C     6.5641  -18.3145
            3   C1y C     5.1345  -18.3145
            4   O7a O     5.8510  -19.5517
            5   C1x C     6.5641  -17.4876
            6   O1a O     7.2772  -18.7249
            7   C1x C     5.1345  -17.4876
            8   O1a O     4.4172  -18.7283
            9   C7a C     5.1379  -19.9613
            10  C1z C     5.8510  -17.0780
            11  C2b C     4.4241  -19.5483
            12  O7a O     5.1379  -20.7848
            13  C6a C     5.8510  -16.2512
            14  O1a O     5.1310  -16.6642
            15  C2b C     3.7145  -19.9613
            16  O6a O     6.5676  -15.8408
            17  O6a O     5.1379  -15.8374
            18  C8y C     3.0014  -19.5483
            19  C8x C     2.2884  -19.9648
            20  C8x C     2.9980  -18.7214
            21  C8x C     1.5719  -19.5552
            22  C8x C     2.2815  -18.3145
            23  C8y C     1.5684  -18.7283
            24  O1a O     0.8518  -18.3214
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1 #Up
            13   10  14 1 #Down
            14   11  15 2
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    7  10 1
            25   22  23 2


entry: C10443
name: --- - Curcumin - Kacha haldi
formula: C21H20O6
kcf:
ATOM        27
            1   C8y C    -2.8586    0.0862
            2   C8x C    -3.5759    0.5034
            3   C8x C    -2.8586   -0.7448
            4   C2b C    -2.1517    0.5034
            5   C8y C    -4.2966    0.0862
            6   C8x C    -3.5759   -1.1552
            7   C2b C    -1.4345    0.0897
            8   C8y C    -4.2966   -0.7448
            9   O2a O    -5.0138    0.5034
            10  C5a C    -0.7172    0.5069
            11  O1a O    -5.0138   -1.1552
            12  C1a C    -5.7345    0.0862
            13  C2b C     0.0000    0.0931
            14  O5a O    -0.7207    1.3345
            15  C2c C     0.7172    0.5103
            16  C2b C     1.4310    0.0966
            17  O1a O     0.7138    1.3379
            18  C2b C     2.1483    0.5138
            19  C8y C     2.8621    0.1034
            20  C8x C     3.5828    0.5138
            21  C8x C     2.8586   -0.7276
            22  C8y C     4.3000    0.0931
            23  C8x C     3.5759   -1.1448
            24  C8y C     4.2966   -0.7345
            25  O2a O     5.0207    0.5069
            26  O1a O     5.0103   -1.1517
            27  C1a C     5.7379    0.0862
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   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 2
            14   13  15 2
            15   15  16 1
            16   15  17 1
            17   16  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   24  26 1
            26   25  27 1
            27    6   8 2
            28   23  24 2


entry: C10444
name: --- - 3'-Demethoxypiplartine
formula: C16H19NO4
kcf:
ATOM        21
            1   C8y C    -2.1828    0.2793
            2   C8y C    -2.1828   -0.5483
            3   C8x C    -1.4621    0.6966
            4   O2a O    -2.9000    0.6966
            5   C8x C    -1.4621   -0.9621
            6   O2a O    -2.9000   -0.9621
            7   C8y C    -0.7483    0.2793
            8   C1a C    -3.6172    0.2793
            9   C8x C    -0.7483   -0.5483
            10  C1a C    -3.6172   -0.5483
            11  C2b C    -0.0345    0.6931
            12  C2b C     0.6828    0.2759
            13  C5a C     1.3966    0.6897
            14  N1y N     2.1138    0.2724
            15  O5a O     1.4000    1.5172
            16  C5x C     2.1103   -0.5586
            17  C1x C     2.8345    0.6862
            18  C1x C     2.8276   -0.9724
            19  O5x O     1.3897   -0.9655
            20  C1x C     3.5517    0.2655
            21  C1x C     3.5483   -0.5655
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     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21    7   9 2
            22   20  21 1


entry: C10445
name: --- - 1,3-Dicaffeoylquinic acid
formula: C25H24O12
kcf:
ATOM        37
            1   C1y C     6.0927   -3.8658
            2   C1y C     6.8016   -3.4561
            3   C1y C     5.3803   -3.4561
            4   C1x C     6.8016   -2.6335
            5   O1a O     7.5105   -3.8624
            6   C1x C     5.3803   -2.6335
            7   O7a O     4.7130   -3.9158
            8   C1z C     6.0927   -2.2238
            9   C6a C     6.0927   -1.4012
            10  O7a O     5.2935   -1.6850
            11  O6a O     6.8051   -0.9949
            12  O6a O     5.3837   -0.9915
            13  O1a O     6.0936   -4.6824
            14  C7a C     3.9212   -4.3322
            15  C2b C     3.2158   -3.9191
            16  O7a O     3.9212   -5.1514
            17  C2b C     2.5103   -4.3322
            18  C8y C     1.7973   -3.9191
            19  C8x C     1.0884   -4.3357
            20  C8x C     1.7939   -3.0964
            21  C8y C     0.3760   -3.9260
            22  C8x C     1.0815   -2.6936
            23  C8y C     0.3725   -3.1033
            24  O1a O    -0.3336   -4.3426
            25  O1a O    -0.3398   -2.7005
            26  C8y C     0.9542   -0.9792
            27  C8y C     0.9542   -1.7958
            28  C8x C     1.6662   -2.2042
            29  C8y C     2.3699   -1.7958
            30  C8x C     2.3699   -0.9792
            31  C8x C     1.6662   -0.5708
            32  O1a O     0.2482   -0.5705
            33  O1a O     0.2482   -2.2045
            34  C2b C     3.0763   -2.2036
            35  C2b C     3.7863   -1.7948
            36  C7a C     4.4928   -2.2026
            37  O7a O     4.4934   -3.0192
BOND        39
            1     9  12 2
            2     6   8 1
            3     7  14 1
            4    14  15 1
            5    14  16 2
            6    15  17 2
            7    17  18 1
            8    18  19 1
            9    18  20 2
            10   19  21 2
            11   20  22 1
            12   21  23 1
            13   21  24 1
            14   23  25 1
            15   22  23 2
            16    1  13 1 #Down
            17    1   2 1
            18    1   3 1
            19    2   4 1
            20    2   5 1 #Up
            21   26  27 1
            22   27  28 2
            23   28  29 1
            24   29  30 2
            25   30  31 1
            26   31  26 2
            27    3   6 1
            28   26  32 1
            29    3   7 1 #Down
            30   27  33 1
            31    4   8 1
            32   29  34 1
            33    8   9 1 #Up
            34   34  35 2
            35    8  10 1 #Down
            36   35  36 1
            37   36  10 1
            38    9  11 1
            39   36  37 2


entry: C10446
name: --- - Diferulic acid
formula: C20H18O8
kcf:
ATOM        28
            1   C8y C    12.2982   -7.9428
            2   C8y C    11.5862   -8.3657
            3   C8y C    13.0206   -8.3474
            4   C8x C    12.2876   -7.1153
            5   C8y C    11.5968   -9.1933
            6   C8x C    10.8638   -7.9611
            7   C8y C    13.7359   -7.9244
            8   O1a O    13.0312   -9.1749
            9   C8y C    12.9994   -6.6888
            10  C8y C    10.8814   -9.6162
            11  O1a O    12.3194   -9.6013
            12  C8y C    10.1553   -8.3805
            13  C8x C    13.7254   -7.0969
            14  O2a O    14.4584   -8.3290
            15  C2b C    12.9888   -5.8579
            16  C8x C    10.1623   -9.2081
            17  O2a O    10.8920  -10.4472
            18  C2b C     9.4363   -7.9828
            19  C1a C    15.1737   -7.9060
            20  C2b C    13.7007   -5.4350
            21  C1a C    10.1835  -10.8666
            22  C2b C     8.7245   -8.4057
            23  C6a C    13.6901   -4.6074
            24  C6a C     8.0020   -8.0080
            25  O6a O    14.4019   -4.1811
            26  O6a O    12.9642   -4.1995
            27  O6a O     7.2901   -8.4275
            28  O6a O     7.9914   -7.1771
BOND        29
            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    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   12  18 1
            18   14  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   24  28 2
            28    9  13 2
            29   12  16 2


entry: C10447
name: --- - Dihydrocaffeic acid - 3,4-Dihydroxyphenylpropionic acid
formula: C9H10O4
kcf:
ATOM        13
            1   C8y C    11.8139  -10.2708
            2   C8x C    11.0967  -10.6811
            3   C8x C    12.5311  -10.6846
            4   C1b C    11.8105   -9.4467
            5   C8x C    11.0932  -11.5122
            6   C8y C    12.5311  -11.5087
            7   C1b C    12.5242   -9.0294
            8   C8y C    11.8139  -11.9294
            9   C6a C    12.5242   -8.2018
            10  O1a O    11.8139  -12.7570
            11  O6a O    13.2415   -7.7880
            12  O6a O    11.8036   -7.7915
            13  O1a O    13.2470  -11.9188
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12    6   8 2
            13    6  13 1


entry: C10448
name: --- - Dihydroconiferyl alcohol
formula: C10H14O3
kcf:
ATOM        13
            1   C8y C     7.5098   -6.9792
            2   C8x C     6.7926   -7.3895
            3   C8x C     8.2270   -7.3930
            4   C1b C     7.5064   -6.1551
            5   C8x C     6.7891   -8.2206
            6   C8y C     8.2270   -8.2171
            7   C1b C     8.2201   -5.7378
            8   C8y C     7.5098   -8.6378
            9   C1b C     8.2201   -4.9102
            10  O1a O     7.5098   -9.4654
            11  O1a O     7.4995   -4.4999
            12  O2a O     8.9429   -8.6271
            13  C1a C     9.6559   -8.2121
BOND        13
            1     1   3 2
            2     1   4 1
            3     2   5 2
            4     3   6 1
            5     4   7 1
            6     5   8 1
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10    6   8 2
            11    6  12 1
            12    1   2 1
            13   12  13 1


entry: C10449
name: --- - Dillapiole - Dillapiol
formula: C12H14O4
kcf:
ATOM        16
            1   C8y C    -0.9897   -0.2310
            2   C8y C    -0.2690   -0.6448
            3   C8y C    -0.9897    0.5931
            4   O2x O    -1.7759   -0.4862
            5   C8y C     0.4448   -0.2310
            6   O2a O    -0.2690   -1.4724
            7   C8x C    -0.2690    1.0138
            8   O2x O    -1.7759    0.8517
            9   C1x C    -2.2586    0.1828
            10  C8y C     0.4483    0.5966
            11  O2a O     1.1586   -0.6483
            12  C1a C    -0.9862   -1.8931
            13  C1b C     1.1655    1.0103
            14  C1a C     1.8793   -0.2379
            15  C2b C     1.8828    0.5897
            16  C2a C     2.5966    1.0138
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 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 2
            16    7  10 1
            17    8   9 1


entry: C10450
name: --- - Echinacoside
formula: C35H46O20
kcf:
ATOM        55
            1   C1y C     0.4172   -0.2690
            2   C1y C     1.1345   -0.6793
            3   C1y C     0.4172    0.5586
            4   O7a O    -0.2966   -0.6828
            5   C1y C     1.8483   -0.2655
            6   O2a O     1.1345   -1.5069
            7   O2x O     1.1310    0.9724
            8   C1b C    -0.3000    0.9690
            9   C7a C    -1.0103   -0.2690
            10  C1y C     1.8483    0.5586
            11  O1a O     2.5655   -0.6793
            12  C1y C     0.4172   -1.9172
            13  O2a O    -0.3000    1.7966
            14  C2b C    -1.7241   -0.6828
            15  O7a O    -1.0103    0.5552
            16  O2a O     2.5621    0.9690
            17  C1y C     0.4207   -2.7448
            18  O2x O    -0.2966   -1.5069
            19  C1y C    -1.0172    2.2103
            20  C2b C    -2.4345   -0.2690
            21  C1b C     3.2724    0.5552
            22  C1y C    -0.2966   -3.1586
            23  O1a O     1.1345   -3.1586
            24  C1y C    -1.0138   -1.9207
            25  O2x O    -1.0241    3.0345
            26  C1y C    -1.7310    1.7931
            27  C8y C    -3.1483   -0.6828
            28  C1b C     3.9862    0.9655
            29  C1y C    -1.0138   -2.7483
            30  O1a O    -0.2931   -3.9862
            31  C1a C    -1.7276   -1.5103
            32  C1y C    -1.7379    3.4448
            33  C1y C    -2.4483    2.2034
            34  O1a O    -1.7276    0.9690
            35  C8x C    -3.8655   -0.2690
            36  C8x C    -3.1448   -1.5069
            37  C8y C     4.6966    0.5517
            38  O1a O    -1.7276   -3.1621
            39  C1y C    -2.4517    3.0276
            40  C1b C    -1.7448    4.2690
            41  O1a O    -3.1586    1.7862
            42  C8y C    -4.5793   -0.6828
            43  C8x C    -3.8621   -1.9241
            44  C8x C     5.4138    0.9655
            45  C8x C     4.6966   -0.2724
            46  O1a O    -3.1690    3.4379
            47  O1a O    -1.0310    4.6862
            48  C8y C    -4.5793   -1.5103
            49  O1a O    -5.2966   -0.2724
            50  C8y C     6.1276    0.5517
            51  C8x C     5.4138   -0.6862
            52  O1a O    -5.2931   -1.9241
            53  C8y C     6.1276   -0.2724
            54  O1a O     6.8414    0.9655
            55  O1a O     6.8414   -0.6862
BOND        59
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11   12   6 1 #Up
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   12  17 1
            17   12  18 1
            18   19  13 1 #Up
            19   14  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Down
            23   18  24 1
            24   19  25 1
            25   19  26 1
            26   20  27 1
            27   21  28 1
            28   22  29 1
            29   22  30 1 #Down
            30   24  31 1 #Down
            31   25  32 1
            32   26  33 1
            33   26  34 1 #Down
            34   27  35 1
            35   27  36 2
            36   28  37 1
            37   29  38 1 #Up
            38   32  39 1
            39   32  40 1 #Up
            40   33  41 1 #Up
            41   35  42 2
            42   36  43 1
            43   37  44 2
            44   37  45 1
            45   39  46 1 #Down
            46   40  47 1
            47   42  48 1
            48   42  49 1
            49   44  50 1
            50   45  51 2
            51   48  52 1
            52   50  53 2
            53   50  54 1
            54   53  55 1
            55    7  10 1
            56   24  29 1
            57   33  39 1
            58   43  48 2
            59   51  53 1


entry: C10451
name: --- - Elemicin
formula: C12H16O3
kcf:
ATOM        15
            1   C8y C    15.2373  -14.7671
            2   C8y C    15.2375  -13.9391
            3   C8y C    15.9558  -15.1848
            4   O2a O    14.5204  -15.1804
            5   C8x C    15.9575  -13.5239
            6   O2a O    14.5191  -13.5214
            7   C8x C    16.6727  -14.7714
            8   O2a O    15.9603  -16.0140
            9   C1a C    13.8007  -14.7675
            10  C8y C    16.6743  -13.9386
            11  C1a C    13.8022  -13.9347
            12  C1a C    15.2404  -16.4291
            13  C1b C    17.3882  -13.5269
            14  C2b C    18.1032  -13.9386
            15  C2a C    18.8185  -13.5223
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 2
            15    7  10 2


entry: C10452
name: --- - Estragole
formula: C10H12O
kcf:
ATOM        11
            1   C8y C    11.7927   -7.5871
            2   C8x C    11.7927   -8.4147
            3   C8x C    11.0823   -7.1733
            4   C1b C    12.5065   -7.1733
            5   C8x C    11.0823   -8.8319
            6   C8x C    10.3616   -7.5871
            7   C2b C    13.2237   -7.5802
            8   C8y C    10.3616   -8.4147
            9   C2a C    13.9409   -7.1698
            10  O2a O     9.6444   -8.8319
            11  C1a C     8.9237   -8.4147
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11    6   8 1


entry: C10453
name: --- - Eugenol
formula: C10H12O2
kcf:
ATOM        12
            1   C8y C    19.4613  -12.6079
            2   C8x C    20.6629  -11.8819
            3   C8y C    19.4847  -14.0097
            4   O2a O    18.2332  -11.9274
            5   C8y C    21.8831  -12.5606
            6   C8x C    20.7227  -14.6843
            7   O1a O    18.2880  -14.7328
            8   C1a C    17.0316  -12.6535
            9   C8x C    21.9162  -13.9563
            10  C1b C    23.0718  -11.8355
            11  C2b C    24.2989  -12.5032
            12  C2a C    25.4956  -11.7801
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10   10  11 1
            11   11  12 2
            12    6   9 1


entry: C10454
name: --- - Eugenol methyl ether - O-Methyleugenol
formula: C11H14O2
kcf:
ATOM        13
            1   C8y C     6.6111   -8.8346
            2   C8y C     6.6311   -9.6595
            3   C8x C     7.3168   -8.4023
            4   O2a O     5.8818   -8.4362
            5   C8x C     7.3604  -10.0579
            6   O2a O     5.9224  -10.0936
            7   C8y C     8.0454   -8.7931
            8   C1a C     5.1761   -8.8686
            9   C8x C     8.0644   -9.6227
            10  C1a C     5.1968   -9.7010
            11  C1b C     8.7464   -8.3597
            12  C2b C     9.4721   -8.7522
            13  C2a C    10.1749   -8.3217
BOND        13
            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   11  12 1
            12   12  13 2
            13    7   9 2


entry: C10455
name: --- - Fagaramide
formula: C14H17NO3
kcf:
ATOM        18
            1   C8y C    11.2142   -7.5916
            2   C8y C    10.4970   -8.0054
            3   C8x C    11.2142   -6.7675
            4   O2x O    11.8280   -8.1468
            5   C8x C     9.7866   -7.5916
            6   O2x O    10.6659   -8.8123
            7   C8y C    10.4970   -6.3537
            8   C1x C    11.4901   -8.9020
            9   C8x C     9.7866   -6.7675
            10  C2b C    10.4970   -5.5296
            11  C2b C    11.2115   -5.1171
            12  C5a C    11.2115   -4.2964
            13  N1b N    11.9225   -3.8822
            14  O5a O    10.4977   -3.8861
            15  C1b C    12.6503   -4.2834
            16  C1c C    13.3563   -3.8515
            17  C1a C    14.0782   -4.2493
            18  C1a C    13.3372   -3.0279
BOND        19
            1     5   9 1
            2     7  10 1
            3     6   8 1
            4     7   9 2
            5     1   2 1
            6     1   3 2
            7     1   4 1
            8     2   5 2
            9     2   6 1
            10    3   7 1
            11    4   8 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 1
            19   11  10 2


entry: C10456
name: --- - Forsythiaside
formula: C29H36O15
kcf:
ATOM        44
            1   C1y C     0.2621    0.0207
            2   C1y C     0.2621   -0.8034
            3   O2x O     0.9759    0.4379
            4   C1b C    -0.4552    0.4345
            5   C1y C     0.9793   -1.2172
            6   O7a O    -0.4517   -1.2172
            7   C1y C     1.6931    0.0241
            8   O2a O    -0.4552    1.2586
            9   C1y C     1.6965   -0.8034
            10  O1a O     0.9793   -2.0414
            11  C7a C    -1.1655   -0.8069
            12  O2a O     2.4069    0.4310
            13  C1y C    -1.1724    1.6724
            14  O1a O     2.4103   -1.2138
            15  C2b C    -1.8828   -1.2172
            16  O7a O    -1.1655    0.0172
            17  C1b C     3.1172    0.0207
            18  C1y C    -1.1759    2.5000
            19  O2x O    -1.8862    1.2586
            20  C2b C    -2.5931   -0.8069
            21  C1b C     3.8310    0.4276
            22  C1y C    -1.8931    2.9069
            23  O1a O    -0.4655    2.9138
            24  C1y C    -2.6034    1.6655
            25  C8y C    -3.3069   -1.2172
            26  C8y C     4.5448    0.0172
            27  C1y C    -2.6069    2.4931
            28  O1a O    -1.8966    3.7345
            29  C1a C    -3.3138    1.2517
            30  C8x C    -4.0241   -0.8069
            31  C8x C    -3.3034   -2.0448
            32  C8x C     5.2586    0.4276
            33  C8x C     4.5448   -0.8103
            34  O1a O    -3.3241    2.9000
            35  C8y C    -4.7379   -1.2207
            36  C8x C    -4.0207   -2.4586
            37  C8y C     5.9724    0.0172
            38  C8x C     5.2586   -1.2207
            39  C8y C    -4.7379   -2.0483
            40  O1a O    -5.4552   -0.8069
            41  C8y C     5.9724   -0.8103
            42  O1a O     6.6862    0.4276
            43  O1a O    -5.4517   -2.4586
            44  O1a O     6.6862   -1.2207
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12   13   8 1 #Down
            13    9  14 1 #Down
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 1
            18   13  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   22  27 1
            27   22  28 1 #Up
            28   24  29 1 #Up
            29   25  30 1
            30   25  31 2
            31   26  32 2
            32   26  33 1
            33   27  34 1 #Down
            34   30  35 2
            35   31  36 1
            36   32  37 1
            37   33  38 2
            38   35  39 1
            39   35  40 1
            40   37  41 2
            41   37  42 1
            42   39  43 1
            43   41  44 1
            44    7   9 1
            45   24  27 1
            46   36  39 2
            47   38  41 1


entry: C10457
name: --- - Homoferreirin
formula: C17H16O6
kcf:
ATOM        23
            1   C1y C     0.2517    0.3966
            2   C8y C     0.9690   -0.0207
            3   C5x C    -0.4690   -0.0172
            4   C1x C     0.2552    1.2276
            5   C8y C     0.9621   -0.8517
            6   C8x C     1.6862    0.3931
            7   C8y C    -1.1862    0.4034
            8   O5x O    -0.4724   -0.8448
            9   O2x O    -0.4621    1.6414
            10  C8x C     1.6793   -1.2655
            11  O2a O     0.2414   -1.2586
            12  C8x C     2.4035   -0.0276
            13  C8y C    -1.1828    1.2310
            14  C8y C    -1.8966   -0.0138
            15  C8y C     2.4000   -0.8552
            16  C1a C     0.2345   -2.0862
            17  C8x C    -1.8966    1.6448
            18  C8x C    -2.6138    0.4034
            19  O1a O    -1.8966   -0.8414
            20  O2a O     3.1103   -1.2724
            21  C8y C    -2.6138    1.2310
            22  C1a C     3.8310   -0.8621
            23  O1a O    -3.3310    1.6448
BOND        25
            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 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    7  14 1
            14   10  15 2
            15   11  16 1
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   15  20 1
            20   17  21 2
            21   20  22 1
            22   21  23 1
            23    9  13 1
            24   12  15 1
            25   18  21 1


entry: C10458
name: --- - Furcatin
formula: C20H28O10
kcf:
ATOM        30
            1   C1z C     9.6369   -8.6629
            2   C1y C    10.4645   -8.6629
            3   C1x C     9.3818   -7.8767
            4   C1b C     8.8300   -8.2836
            5   O1a O     9.1542   -9.3284
            6   C1y C    10.7197   -7.8767
            7   O1a O    10.9473   -9.3284
            8   O2x O    10.0507   -7.3905
            9   O1a O     8.1645   -8.6629
            10  O2a O    11.5059   -7.6250
            11  C1y C    14.3852   -7.6250
            12  O2x O    13.6645   -7.2147
            13  O2a O    15.1025   -7.2147
            14  C1y C    14.3852   -8.4560
            15  C1y C    12.9439   -7.6284
            16  C8y C    15.8163   -7.6250
            17  C1y C    13.6645   -8.8767
            18  O1a O    15.1059   -8.8733
            19  C1b C    12.2232   -7.2181
            20  C1y C    12.9439   -8.4595
            21  C8x C    15.8163   -8.4560
            22  C8x C    16.5335   -7.2147
            23  O1a O    13.6680   -9.7043
            24  O1a O    12.2266   -8.8767
            25  C8x C    16.5335   -8.8733
            26  C8x C    17.2508   -7.6250
            27  C8y C    17.2508   -8.4560
            28  C1b C    17.9645   -8.8664
            29  C2b C    18.6818   -8.4526
            30  C2a C    19.3956   -8.8629
BOND        32
            1     6  10 1 #Up
            2     6   8 1
            3     1   2 1
            4     1   3 1
            5     1   4 1 #Up
            6     1   5 1 #Down
            7     2   6 1
            8     2   7 1 #Down
            9     3   8 1
            10    4   9 1
            11   11  12 1
            12   11  13 1 #Up
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1 #Down
            18   15  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1 #Up
            23   19  10 1
            24   20  24 1 #Down
            25   21  25 2
            26   22  26 1
            27   25  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 2
            31   17  20 1
            32   26  27 2


entry: C10459
name: --- - "[6]-Gingerdione"
formula: C17H24O4
kcf:
ATOM        21
            1   C8y C    -1.6035   -0.0655
            2   C8x C    -2.3138    0.3517
            3   C8x C    -1.6035   -0.8966
            4   C1b C    -0.8897    0.3517
            5   C8y C    -3.0345   -0.0655
            6   C8x C    -2.3138   -1.3069
            7   C1b C    -0.1724   -0.0621
            8   C8y C    -3.0345   -0.8966
            9   O2a O    -3.7517    0.3517
            10  C5a C     0.5448    0.3552
            11  O1a O    -3.7517   -1.3069
            12  C1a C    -4.4690   -0.0655
            13  C2b C     1.2621   -0.0586
            14  O5a O     0.5448    1.1828
            15  C2c C     1.9793    0.3586
            16  C1b C     2.6966   -0.0517
            17  O1a O     1.9759    1.1897
            18  C1b C     3.4069    0.3621
            19  C1b C     4.1241   -0.0483
            20  C1b C     4.8414    0.3690
            21  C1a C     5.5586   -0.0448
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 2
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    6   8 2


entry: C10460
name: --- - Gingerenone A
formula: C21H24O5
kcf:
ATOM        26
            1   C8y C    -2.8310    0.1517
            2   C8x C    -3.5483    0.5690
            3   C8x C    -2.8310   -0.6759
            4   C1b C    -2.1241    0.5655
            5   C8y C    -4.2690    0.1517
            6   C8x C    -3.5483   -1.0897
            7   C1b C    -1.4069    0.1483
            8   C8y C    -4.2690   -0.6759
            9   O2a O    -4.9862    0.5690
            10  C5a C    -0.6897    0.5621
            11  O1a O    -4.9862   -1.0897
            12  C1a C    -5.7035    0.1517
            13  C2b C     0.0276    0.1448
            14  O5a O    -0.6862    1.3897
            15  C2b C     0.7448    0.5552
            16  C1b C     1.4621    0.1414
            17  C1b C     2.1759    0.5517
            18  C8y C     2.8897    0.1345
            19  C8x C     3.6103    0.5483
            20  C8x C     2.8862   -0.6931
            21  C8y C     4.3276    0.1276
            22  C8x C     3.6034   -1.1103
            23  C8y C     4.3241   -0.7000
            24  O2a O     5.0379    0.5483
            25  O1a O     5.0379   -1.1172
            26  C1a C     5.7552    0.1345
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26    6   8 2
            27   22  23 2


entry: C10461
name: --- - 4-Hydroxyhomopterocarpin
formula: C17H16O5
kcf:
ATOM        22
            1   C1y C    -0.1172   -0.1655
            2   C1y C     0.6069    0.2448
            3   C8y C    -0.8241    0.2517
            4   O2x O     0.0517   -0.9759
            5   C8y C     1.2172   -0.3138
            6   C1x C     0.6103    1.0724
            7   C8y C    -0.8207    1.0759
            8   C8x C    -1.5310   -0.1586
            9   C8y C     0.8724   -1.0655
            10  C8x C     2.0448   -0.2345
            11  O2x O    -0.1034    1.4862
            12  C8y C    -1.5310    1.4897
            13  C8x C    -2.2483    0.2517
            14  C8x C     1.3517   -1.7448
            15  C8x C     2.5241   -0.9103
            16  C8y C    -2.2483    1.0759
            17  O1a O    -1.5310    2.3138
            18  C8y C     2.1793   -1.6655
            19  O2a O    -2.9621    1.4897
            20  O2a O     2.6552   -2.3379
            21  C1a C    -3.6759    1.0793
            22  C1a C     3.4759   -2.2621
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 2
            15   12  16 2
            16   12  17 1
            17   14  18 2
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    5   9 2
            23    7  11 1
            24   13  16 1
            25   15  18 1


entry: C10462
name: --- - "[6]-Gingerol"
formula: C17H26O4
comment: [6]-Gingerol: major constituent of Ginger
kcf:
ATOM        21
            1   C8y C    -1.6035   -0.0552
            2   C8x C    -2.3138    0.3621
            3   C8x C    -1.6035   -0.8828
            4   C1b C    -0.8897    0.3586
            5   C8y C    -3.0345   -0.0552
            6   C8x C    -2.3138   -1.2966
            7   C1b C    -0.1724   -0.0586
            8   C8y C    -3.0345   -0.8828
            9   O2a O    -3.7517    0.3621
            10  C5a C     0.5448    0.3552
            11  O1a O    -3.7517   -1.2966
            12  C1a C    -4.4690   -0.0483
            13  C1b C     1.2621   -0.0621
            14  O5a O     0.5448    1.1828
            15  C1c C     1.9793    0.3517
            16  C1b C     2.6931   -0.0655
            17  O1a O     1.9793    1.1793
            18  C1b C     3.4069    0.3448
            19  C1b C     4.1241   -0.0690
            20  C1b C     4.8414    0.3414
            21  C1a C     5.5586   -0.0759
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   15  16 1
            16   15  17 1 #Up
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    6   8 2


entry: C10463
name: --- - Grandidentatin
formula: C21H28O9
kcf:
ATOM        30
            1   C2b C     6.5331  -13.6333
            2   C8y C     7.2392  -13.2250
            3   C2b C     5.8270  -13.2250
            4   C7a C     5.1208  -13.6333
            5   O7a O     4.3064  -13.1125
            6   O7a O     5.1208  -14.4500
            7   C1y C     2.1875  -11.8917
            8   C1y C     2.1875  -12.7083
            9   C1y C     2.8954  -13.1167
            10  C1y C     3.5990  -12.7083
            11  C1y C     3.5990  -11.8917
            12  O2x O     2.8954  -11.4833
            13  C1b C     1.4774  -11.4830
            14  O1a O     0.7711  -11.8909
            15  O1a O     1.4774  -13.1170
            16  O1a O     2.8964  -13.9333
            17  O2a O     4.3721  -11.3964
            18  C8x C     7.9446  -13.6327
            19  C8x C     8.6508  -13.2244
            20  C8y C     8.6508  -12.4077
            21  C8x C     7.9446  -11.9994
            22  C8x C     7.2343  -12.4077
            23  O1a O     9.3569  -11.9994
            24  C1x C     5.0792  -10.1167
            25  C1y C     5.0792  -10.9333
            26  C1y C     5.7870  -11.3417
            27  C1x C     6.4907  -10.9333
            28  C1x C     6.4907  -10.1167
            29  C1x C     5.7870   -9.7083
            30  O1a O     5.7881  -12.1583
BOND        32
            1     4   5 1
            2     9  16 1 #Up
            3    10   5 1 #Down
            4     1   3 2
            5    11  17 1 #Up
            6     4   6 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    2  18 2
            12   18  19 1
            13   19  20 2
            14   20  21 1
            15   21  22 2
            16   22   2 1
            17   11  12 1
            18   20  23 1
            19   12   7 1
            20    1   2 1
            21    7  13 1 #Up
            22    4   3 1
            23   13  14 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  24 1
            30   25  17 1 #Down
            31    8  15 1 #Down
            32   26  30 1 #Down


entry: C10464
name: --- - 12a-Hydroxyrotenone
formula: C23H22O7
kcf:
ATOM        30
            1   C1z C     0.3310   -0.4241
            2   C8y C     1.0276   -0.8586
            3   C1y C    -0.3897   -0.8207
            4   C5x C     0.3517    0.3897
            5   O1a O     1.0655    0.0379
            6   C8y C     1.0035   -1.6759
            7   C8x C     1.7517   -0.4759
            8   O2x O    -1.0793   -0.4276
            9   C1x C    -0.4103   -1.6414
            10  C8y C    -0.3448    0.8172
            11  O5x O     1.0724    0.7828
            12  C8x C     1.6965   -2.1138
            13  O2x O     0.2828   -2.0690
            14  C8y C     2.4517   -0.9000
            15  C8y C    -1.0621    0.4207
            16  C8x C    -0.3276    1.6276
            17  C8y C     2.4241   -1.7276
            18  O2a O     3.1724   -0.5172
            19  C8y C    -1.7483    0.8448
            20  C8x C    -1.0172    2.0483
            21  O2a O     3.1103   -2.1552
            22  C1a C     3.8655   -0.9448
            23  C8y C    -1.7276    1.6517
            24  C1x C    -2.5207    0.6172
            25  C1a C     3.8310   -1.7690
            26  O2x O    -2.4897    1.9172
            27  C1y C    -2.9793    1.2759
            28  C2c C    -3.5448    1.8862
            29  C1a C    -4.2793    1.4862
            30  C2a C    -3.5138    2.7207
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   10  16 1
            16   12  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 2
            23   19  24 1
            24   21  25 1
            25   23  26 1
            26   24  27 1
            27   27  28 1 #Down
            28   28  29 1
            29   28  30 2
            30    9  13 1
            31   10  15 2
            32   14  17 1
            33   20  23 1
            34   26  27 1


entry: C10465
name: --- - Iridin
formula: C24H26O13
kcf:
ATOM        37
            1   C8y C     0.3034    0.3828
            2   C8y C     0.3000   -0.4379
            3   C8x C    -0.4034    0.7897
            4   O2x O     1.0138    0.7862
            5   C8y C     1.0069   -0.8552
            6   C8y C    -0.4034   -0.8517
            7   C8y C    -1.1172    0.3828
            8   C8x C     1.7241    0.3759
            9   C8y C     1.7207   -0.4448
            10  O5x O     1.0035   -1.6759
            11  C8y C    -1.1172   -0.4379
            12  O1a O    -0.4034   -1.6724
            13  O2a O    -1.8586    0.8724
            14  C8y C     2.4276   -0.8621
            15  O2a O    -1.8310   -0.8517
            16  C1y C    -2.6931    1.3276
            17  C8x C     3.1379   -0.4517
            18  C8x C     2.4207   -1.6793
            19  C1a C    -1.8310   -1.6724
            20  O2x O    -2.7069    2.1448
            21  C1y C    -3.4000    0.9034
            22  C8y C     3.8483   -0.8621
            23  C8y C     3.1310   -2.0931
            24  C1y C    -3.4276    2.5414
            25  C1y C    -4.1138    1.3000
            26  O1a O    -3.3828    0.0828
            27  C8y C     3.8448   -1.6862
            28  O2a O     4.5621   -0.4552
            29  O1a O     3.1276   -2.9138
            30  C1y C    -4.1310    2.1207
            31  C1b C    -3.4448    3.3621
            32  O1a O    -4.8172    0.8724
            33  O2a O     4.5552   -2.0966
            34  C1a C     5.2690   -0.8690
            35  O1a O    -4.8483    2.5172
            36  O1a O    -2.7379    3.7897
            37  C1a C     5.2655   -1.6897
BOND        40
            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 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   16  13 1 #Up
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 2
            22   18  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Down
            26   22  27 1
            27   22  28 1
            28   23  29 1
            29   24  30 1
            30   24  31 1 #Up
            31   25  32 1 #Up
            32   27  33 1
            33   28  34 1
            34   30  35 1 #Down
            35   31  36 1
            36   33  37 1
            37    7  11 1
            38    8   9 2
            39   23  27 2
            40   25  30 1


entry: C10466
name: --- - Hellicoside
formula: C29H36O17
kcf:
ATOM        46
            1   C1y C    11.3773   -7.0885
            2   C1y C    10.6635   -6.6747
            3   O2a O    11.3738   -7.9161
            4   C1y C    12.0945   -6.6781
            5   C1y C    10.6635   -5.8471
            6   O7a O     9.9462   -7.0885
            7   C1y C    10.6600   -8.3299
            8   C1y C    12.0945   -5.8505
            9   O1a O    12.8117   -7.0885
            10  O2x O    11.3773   -5.4333
            11  C1b C     9.9462   -5.4298
            12  C7a C     9.2290   -6.6747
            13  O2x O     9.9393   -7.9126
            14  C1y C    10.6600   -9.1609
            15  O2a O    12.8152   -5.4333
            16  O1a O     9.9462   -4.6023
            17  C2b C     8.5152   -7.0885
            18  O7a O     9.2290   -5.8471
            19  C1y C     9.2186   -8.3299
            20  C1y C     9.9428   -9.5747
            21  O1a O    11.3773   -9.5712
            22  C1b C    13.5290   -5.8471
            23  C2b C     7.7980   -6.6747
            24  C1y C     9.2186   -9.1609
            25  C1b C     8.5014   -7.9161
            26  O1a O     9.9428  -10.4023
            27  C1c C    14.2462   -5.4298
            28  C8y C     7.0842   -7.0885
            29  O1a O     8.5014   -9.5747
            30  O1a O     7.7807   -8.3333
            31  C8y C    14.9635   -5.8402
            32  O1a O    14.2462   -4.5988
            33  C8x C     6.3669   -6.6747
            34  C8x C     7.0842   -7.9161
            35  C8x C    14.9600   -6.6712
            36  C8x C    15.6842   -5.4298
            37  C8y C     5.6462   -7.0885
            38  C8x C     6.3669   -8.3333
            39  C8x C    15.6773   -7.0850
            40  C8y C    16.4014   -5.8471
            41  C8y C     5.6462   -7.9161
            42  O1a O     4.9324   -6.6747
            43  C8y C    16.3980   -6.6781
            44  O1a O     4.9324   -8.3333
            45  O1a O    17.1083   -7.0954
            46  O1a O    17.1174   -5.4373
BOND        49
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   17  23 2
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   24  29 1 #Down
            29   25  30 1
            30   27  31 1
            31   27  32 1 #Up
            32   28  33 1
            33   28  34 2
            34   31  35 1
            35   31  36 2
            36   33  37 2
            37   34  38 1
            38   35  39 2
            39   36  40 1
            40   37  41 1
            41   37  42 1
            42   39  43 1
            43   41  44 1
            44   43  45 1
            45    8  10 1
            46   20  24 1
            47   38  41 2
            48   40  43 2
            49   40  46 1


entry: C10467
name: --- - Irilone
formula: C16H10O6
kcf:
ATOM        22
            1   C8y C    -0.6517    0.1724
            2   C8y C    -0.6483    1.0035
            3   C8y C     0.0621   -0.2414
            4   C8y C    -1.3655   -0.2414
            5   C8x C    -1.3655    1.4172
            6   O2x O     0.0724    1.4138
            7   C8y C     0.7828    0.1655
            8   O5x O     0.0586   -1.0724
            9   C8y C    -2.0862    0.1724
            10  O1a O    -1.3655   -1.0690
            11  C8y C    -2.0828    1.0035
            12  C8x C     0.7862    0.9966
            13  C8y C     1.5000   -0.2483
            14  O2x O    -2.8759   -0.0793
            15  O2x O    -2.8724    1.2655
            16  C8x C     1.4931   -1.0759
            17  C8x C     2.2138    0.1621
            18  C1x C    -3.3621    0.5931
            19  C8x C     2.2069   -1.4966
            20  C8x C     2.9310   -0.2552
            21  C8y C     2.9276   -1.0828
            22  O1a O     3.6448   -1.5035
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   13  16 2
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   21  22 1
            22    7  12 2
            23    9  11 1
            24   15  18 1
            25   20  21 1


entry: C10468
name: --- - Isochlorogenic acid b
formula: C25H24O12
kcf:
ATOM        37
            1   C1y C    -0.4448   -0.1241
            2   C1y C     0.2724    0.2897
            3   C1y C    -1.1655    0.2897
            4   O7a O    -0.4448   -0.9517
            5   C1x C     0.2724    1.1207
            6   O7a O     0.9897   -0.1207
            7   C1x C    -1.1655    1.1207
            8   O1a O    -1.8828   -0.1241
            9   C7a C    -1.1621   -1.3655
            10  C1z C    -0.4448    1.5345
            11  C7a C     1.7069    0.2931
            12  C2b C    -1.8759   -0.9483
            13  O7a O    -1.1621   -2.1931
            14  C6a C    -0.4448    2.3655
            15  O1a O    -1.1690    1.9483
            16  C2b C     2.4241   -0.1172
            17  O7a O     1.7035    1.1241
            18  C2b C    -2.5897   -1.3655
            19  O6a O     0.2759    2.7759
            20  O6a O    -1.1621    2.7793
            21  C2b C     3.1345    0.2931
            22  C8y C    -3.3069   -0.9483
            23  C8y C     3.8517   -0.1172
            24  C8x C    -4.0241   -1.3690
            25  C8x C    -3.3103   -0.1172
            26  C8x C     4.5724    0.2897
            27  C8x C     3.8483   -0.9483
            28  C8y C    -4.7448   -0.9552
            29  C8x C    -4.0310    0.2897
            30  C8y C     5.2897   -0.1241
            31  C8x C     4.5655   -1.3690
            32  C8y C    -4.7483   -0.1241
            33  O1a O    -5.4586   -1.3759
            34  C8y C     5.2862   -0.9552
            35  O1a O     6.0103    0.2828
            36  O1a O    -5.4690    0.2828
            37  O1a O     6.0000   -1.3759
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   10  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 2
            18   14  19 1
            19   14  20 2
            20   16  21 2
            21   18  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   23  27 2
            27   24  28 2
            28   25  29 1
            29   26  30 2
            30   27  31 1
            31   28  32 1
            32   28  33 1
            33   30  34 1
            34   30  35 1
            35   32  36 1
            36   34  37 1
            37    7  10 1
            38   29  32 2
            39   31  34 2


entry: C10469
name: --- - Isoeugenol
formula: C10H12O2
kcf:
ATOM        12
            1   C8y C    -0.8345    0.2069
            2   C8x C    -0.1138    0.6207
            3   C8y C    -0.8345   -0.6207
            4   O2a O    -1.5517    0.6207
            5   C8y C     0.5966    0.2069
            6   C8x C    -0.1138   -1.0379
            7   O1a O    -1.5552   -1.0379
            8   C1a C    -2.2690    0.2138
            9   C8x C     0.5966   -0.6207
            10  C2b C     1.3103    0.6207
            11  C2b C     2.0276    0.2069
            12  C1a C     2.7448    0.6207
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10   10  11 2
            11   11  12 1
            12    6   9 1


entry: C10470
name: --- - Isoferulic acid
formula: C10H10O4
kcf:
ATOM        14
            1   C8y C     7.2236   -7.9829
            2   C8x C     6.5011   -8.3910
            3   C2b C     7.2274   -7.1579
            4   C8x C     7.9377   -8.4013
            5   C8x C     6.4985   -9.2207
            6   C2b C     7.9483   -6.7529
            7   C8y C     7.9322   -9.2294
            8   C8y C     7.2126   -9.6390
            9   C6a C     7.9538   -5.9249
            10  O2a O     7.2088  -10.4641
            11  O6a O     7.2414   -5.5037
            12  O6a O     8.6763   -5.5170
            13  C1a C     6.4892  -10.8737
            14  O1a O     8.6440   -9.6464
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13    7   8 2
            14    7  14 1


entry: C10471
name: --- - Irisolidone
formula: C17H14O6
kcf:
ATOM        23
            1   C8y C    -0.8414    0.2414
            2   C8y C    -0.8379    1.0690
            3   C8y C    -0.1241   -0.1759
            4   C8y C    -1.5552   -0.1724
            5   O2x O    -0.1172    1.4828
            6   C8x C    -1.5552    1.4862
            7   C8y C     0.5931    0.2345
            8   O5x O    -0.1310   -1.0035
            9   C8y C    -2.2759    0.2414
            10  O1a O    -1.5552   -1.0000
            11  C8x C     0.5966    1.0621
            12  C8y C    -2.2724    1.0724
            13  C8y C     1.3103   -0.1828
            14  O2a O    -2.9897   -0.1724
            15  O1a O    -2.9862    1.4862
            16  C8x C     1.3035   -1.0103
            17  C8x C     2.0241    0.2276
            18  C1a C    -3.7034    0.2414
            19  C8x C     2.0172   -1.4276
            20  C8x C     2.7414   -0.1862
            21  C8y C     2.7379   -1.0138
            22  O2a O     3.4552   -1.4345
            23  C1a C     4.1724   -1.0276
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   12  15 1
            15   13  16 2
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23    7  11 2
            24    9  12 1
            25   20  21 1


entry: C10472
name: --- - Isosafrole
formula: C10H10O2
kcf:
ATOM        12
            1   C8y C    -0.8414    0.2414
            2   C8y C    -0.8379   -0.5897
            3   C8x C    -0.1172    0.6586
            4   O2x O    -1.6310    0.4966
            5   C8x C    -0.1172   -1.0000
            6   O2x O    -1.6276   -0.8448
            7   C8y C     0.6000    0.2414
            8   C1x C    -2.1138   -0.1759
            9   C8x C     0.6000   -0.5897
            10  C2b C     1.3103    0.6586
            11  C2b C     2.0276    0.2448
            12  C1a C     2.7448    0.6621
BOND        13
            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   10  11 2
            11   11  12 1
            12    6   8 1
            13    7   9 2


entry: C10473
name: --- - Jionoside B1
formula: C37H50O20
kcf:
ATOM        57
            1   C1y C     5.0853   -5.3828
            2   C1y C     5.7980   -5.7926
            3   C1y C     5.0853   -4.5556
            4   O7a O     4.3693   -5.7857
            5   C1y C     6.5141   -5.3828
            6   O2a O     5.7980   -6.6163
            7   O2x O     5.8014   -4.1417
            8   C1b C     4.3693   -4.1382
            9   C7a C     3.6531   -5.3793
            10  C1y C     6.5176   -4.5591
            11  O1a O     7.2294   -5.7926
            12  C1y C     5.0784   -7.0302
            13  O2a O     4.3693   -3.3111
            14  C2b C     2.9413   -5.7822
            15  O7a O     3.6531   -4.5480
            16  O2a O     7.2294   -4.1417
            17  C1y C     5.0819   -7.8608
            18  O2x O     4.3589   -6.6128
            19  C1y C     3.6497   -2.8936
            20  C2b C     2.2320   -5.3682
            21  C1b C     7.9421   -4.5591
            22  C1y C     4.3624   -8.2706
            23  O1a O     5.7980   -8.2671
            24  C1y C     3.6428   -7.0336
            25  O2x O     3.6462   -2.0665
            26  C1y C     2.9378   -3.3111
            27  C8y C     1.5194   -5.7788
            28  C1b C     8.6547   -4.1417
            29  C1y C     3.6428   -7.8608
            30  O1a O     4.3624   -9.0977
            31  C1a C     2.9233   -6.6163
            32  C1y C     2.9309   -1.6568
            33  C1y C     2.2217   -2.9047
            34  O1a O     2.9413   -4.1382
            35  C8x C     0.8033   -5.3648
            36  C8x C     1.5194   -6.6059
            37  C8y C     9.3708   -4.5591
            38  O1a O     2.9309   -8.2706
            39  C1y C     2.2182   -2.0734
            40  C1b C     2.9233   -0.8371
            41  O1a O     1.5090   -3.3180
            42  C8y C     0.0879   -5.7788
            43  C8x C     0.8033   -7.0191
            44  C8x C     9.3674   -5.3862
            45  C8x C    10.0904   -4.1451
            46  O1a O     1.4987   -1.6637
            47  O1a O     3.6359   -0.4177
            48  C8y C     0.0879   -6.6059
            49  O2a O    -0.6281   -5.3648
            50  C8x C    10.0835   -5.7995
            51  C8y C    10.8023   -4.5659
            52  O1a O    -0.6281   -7.0191
            53  C1a C    -1.3443   -5.7788
            54  C8y C    10.7988   -5.3931
            55  O2a O    11.5150   -5.8064
            56  O1a O    11.5565   -4.1364
            57  C1a C    12.2638   -5.3749
BOND        61
            1     1   3 1
            2     1   4 1 #Down
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 1
            6     3   8 1 #Up
            7     4   9 1
            8     5  10 1
            9     5  11 1 #Down
            10   12   6 1 #Up
            11    8  13 1
            12    9  14 1
            13    9  15 2
            14   10  16 1 #Up
            15   12  17 1
            16   12  18 1
            17   19  13 1 #Up
            18   14  20 2
            19   16  21 1
            20   17  22 1
            21   17  23 1 #Down
            22   18  24 1
            23   19  25 1
            24   19  26 1
            25   20  27 1
            26   21  28 1
            27   22  29 1
            28   22  30 1 #Down
            29   24  31 1 #Down
            30   25  32 1
            31   26  33 1
            32   26  34 1 #Down
            33   27  35 1
            34   27  36 2
            35   28  37 1
            36   29  38 1 #Up
            37   32  39 1
            38   32  40 1 #Up
            39   33  41 1 #Up
            40   35  42 2
            41   36  43 1
            42   37  44 1
            43   37  45 2
            44   39  46 1 #Up
            45   40  47 1
            46   42  48 1
            47   42  49 1
            48   44  50 2
            49   45  51 1
            50   48  52 1
            51   49  53 1
            52   50  54 1
            53   54  55 1
            54    7  10 1
            55   24  29 1
            56   33  39 1
            57   43  48 2
            58   51  54 2
            59   51  56 1
            60    1   2 1
            61   55  57 1


entry: C10474
name: --- - Lusitanicoside
formula: C21H30O10
kcf:
ATOM        31
            1   O2a O     5.0355   -0.1292
            2   C1b C     5.7667    0.3250
            3   C1y C     7.9185   -0.0792
            4   O2x O     7.2020    0.3270
            5   O2a O     8.6317    0.3270
            6   C1y C     7.9185   -0.9060
            7   C1y C     6.4856   -0.0826
            8   C8y C     9.3455   -0.0792
            9   C1y C     7.2020   -1.3267
            10  O1a O     8.6351   -1.3233
            11  C1y C     6.4856   -0.9095
            12  C8x C     9.3455   -0.9060
            13  C8x C    10.0585    0.3270
            14  O1a O     7.2055   -2.1501
            15  O1a O     5.7724   -1.3267
            16  C8x C    10.0585   -1.3233
            17  C8x C    10.7716   -0.0792
            18  C8y C    10.7716   -0.9060
            19  C1b C    11.4812   -1.3164
            20  C2b C    12.1943   -0.9026
            21  C2a C    12.9039   -1.3129
            22  C1y C     2.7917   -0.5833
            23  C1y C     2.7917   -1.4042
            24  C1y C     3.5037   -1.8125
            25  C1y C     4.2115   -1.4042
            26  C1y C     4.2115   -0.5833
            27  O2x O     3.5037   -0.1708
            28  C1a C     2.0774   -0.1705
            29  O1a O     2.0774   -1.8129
            30  O1a O     3.5047   -2.6333
            31  O1a O     4.9221   -1.8120
BOND        33
            1     7  11 1
            2     8  12 1
            3     8  13 2
            4     9  14 1 #Up
            5    11  15 1 #Down
            6    12  16 2
            7    13  17 1
            8    16  18 1
            9    18  19 1
            10   19  20 1
            11   20  21 2
            12    9  11 1
            13   17  18 2
            14    1   2 1
            15    3   4 1
            16    3   5 1 #Up
            17    3   6 1
            18    4   7 1
            19   22  23 1
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   27  22 1
            25    5   8 1
            26   22  28 1 #Down
            27    6   9 1
            28   23  29 1 #Up
            29    6  10 1 #Down
            30   24  30 1 #Down
            31    7   2 1 #Up
            32   25  31 1 #Down
            33   26   1 1 #Up


entry: C10475
name: --- - p-Methoxycinnamaldehyde - 4-Methoxycinnamaldehyde
formula: C10H10O2
kcf:
ATOM        12
            1   C8y C     9.1403   -7.8579
            2   C8x C     8.4177   -8.2660
            3   C2b C     9.1441   -7.0329
            4   C8x C     9.8544   -8.2763
            5   C8x C     8.4152   -9.0957
            6   C2b C     9.8650   -6.6279
            7   C8x C     9.8488   -9.1044
            8   C8y C     9.1292   -9.5140
            9   C4a C     9.8705   -5.7999
            10  O2a O     9.1255  -10.3391
            11  O4a O     9.1581   -5.3787
            12  C1a C     8.4059  -10.7487
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12    7   8 2


entry: C10476
name: --- - p-Methoxycinnamic acid ethyl ester - Ethyl p-methoxycinnamate
formula: C12H14O3
kcf:
ATOM        15
            1   C8y C    11.7736   -6.8163
            2   C8x C    11.0511   -7.2243
            3   C2b C    11.7774   -5.9912
            4   C8x C    12.4877   -7.2346
            5   C8x C    11.0485   -8.0540
            6   C2b C    12.4983   -5.5863
            7   C8x C    12.4822   -8.0627
            8   C8y C    11.7626   -8.4723
            9   C7a C    12.5038   -4.7583
            10  O2a O    11.7588   -9.2974
            11  O7a O    11.7914   -4.3370
            12  O7a O    13.2263   -4.3503
            13  C1a C    11.0392   -9.7071
            14  C1b C    13.9368   -4.7697
            15  C1a C    14.6552   -4.3641
BOND        15
            1     1   3 1
            2     1   4 2
            3     2   5 2
            4     3   6 2
            5     4   7 1
            6     5   8 1
            7     6   9 1
            8     8  10 1
            9     9  11 2
            10    9  12 1
            11   10  13 1
            12    7   8 2
            13   12  14 1
            14    1   2 1
            15   14  15 1


entry: C10477
name: --- - Methyl caffeate
formula: C10H10O4
kcf:
ATOM        14
            1   C8y C    12.7945   -8.6454
            2   C8x C    12.0719   -9.0534
            3   C2b C    12.7983   -7.8204
            4   C8x C    13.5085   -9.0638
            5   C8x C    12.0693   -9.8832
            6   C2b C    13.5191   -7.4154
            7   C8y C    13.5030   -9.8919
            8   C8y C    12.7834  -10.3015
            9   C7a C    13.5246   -6.5874
            10  O1a O    12.7796  -11.1266
            11  O7a O    12.8123   -6.1662
            12  O7a O    14.2471   -6.1795
            13  O1a O    14.2148  -10.3089
            14  C1a C    14.9576   -6.5989
BOND        14
            1     1   3 1
            2     1   4 2
            3     2   5 2
            4     3   6 2
            5     4   7 1
            6     5   8 1
            7     6   9 1
            8     8  10 1
            9     9  11 2
            10    9  12 1
            11    7   8 2
            12    7  13 1
            13    1   2 1
            14   12  14 1


entry: C10478
name: --- - Methylisoeugenol - trans-Methylisoeugenol - Isomethyleugenol
formula: C11H14O2
kcf:
ATOM        13
            1   C8y C    -0.6586    0.2586
            2   C8y C    -0.6586   -0.5724
            3   C8x C     0.0586    0.6690
            4   O2a O    -1.3793    0.6690
            5   C8x C     0.0586   -0.9897
            6   O2a O    -1.3793   -0.9897
            7   C8y C     0.7724    0.2586
            8   C1a C    -2.0966    0.2586
            9   C8x C     0.7724   -0.5724
            10  C1a C    -2.0966   -0.5724
            11  C2b C     1.4862    0.6655
            12  C2b C     2.2034    0.2517
            13  C1a C     2.9207    0.6621
BOND        13
            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   11  12 2
            12   12  13 1
            13    7   9 2


entry: C10479
name: --- - Myricoside
formula: C34H44O19
kcf:
ATOM        53
            1   C1y C     1.0655    0.7655
            2   C1y C     0.3517    1.1793
            3   O2a O     1.0655   -0.0621
            4   C1y C     1.7828    1.1759
            5   C1y C     0.3552    2.0069
            6   O7a O    -0.3621    0.7655
            7   C1y C     0.3483   -0.4759
            8   C1y C     1.7828    2.0035
            9   O1a O     2.5000    0.7621
            10  O2x O     1.0690    2.4207
            11  C1b C    -0.3655    2.4241
            12  C7a C    -1.0793    1.1759
            13  C1y C     0.3517   -1.3069
            14  O2x O    -0.3724   -0.0586
            15  O2a O     2.5035    2.4207
            16  O1a O    -0.3621    3.2517
            17  C2b C    -1.7966    0.7621
            18  O7a O    -1.0828    2.0035
            19  C1y C    -0.3690   -1.7207
            20  O1a O     1.0655   -1.7172
            21  C1y C    -1.0931   -0.4793
            22  C1b C     3.2207    2.0035
            23  C2b C    -2.5138    1.1690
            24  O2a O    -0.3690   -2.5517
            25  C1y C    -1.0897   -1.3103
            26  C1a C    -1.8103   -0.0621
            27  C1b C     3.9379    2.4207
            28  C8y C    -3.2276    0.7586
            29  C1y C    -1.0862   -2.9655
            30  O1a O    -1.8103   -1.7207
            31  C8y C     4.6517    2.0035
            32  C8x C    -3.9448    1.1690
            33  C8x C    -3.2276   -0.0724
            34  C1y C    -1.2586   -3.7759
            35  O2x O    -1.8069   -2.5517
            36  C8x C     5.3724    2.4172
            37  C8x C     4.6483    1.1759
            38  C8y C    -4.6621    0.7586
            39  C8x C    -3.9448   -0.4897
            40  C1z C    -2.0793   -3.8655
            41  O1a O    -0.8517   -4.4931
            42  C1x C    -2.4207   -3.1103
            43  C8y C     6.0897    1.9966
            44  C8x C     5.3655    0.7586
            45  C8y C    -4.6621   -0.0724
            46  O1a O    -5.3793    1.1690
            47  C1b C    -2.8000   -3.4483
            48  O1a O    -2.5000   -4.5793
            49  C8y C     6.0862    1.1655
            50  O1a O     6.8069    2.4103
            51  O1a O    -5.3793   -0.4897
            52  O1a O    -3.5207   -3.8655
            53  O1a O     6.8000    0.7517
BOND        57
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   15  22 1
            22   17  23 2
            23   19  24 1 #Down
            24   19  25 1
            25   21  26 1 #Down
            26   22  27 1
            27   23  28 1
            28   29  24 1 #Up
            29   25  30 1 #Up
            30   27  31 1
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   29  35 1
            35   31  36 2
            36   31  37 1
            37   32  38 2
            38   33  39 1
            39   34  40 1
            40   34  41 1 #Down
            41   35  42 1
            42   36  43 1
            43   37  44 2
            44   38  45 1
            45   38  46 1
            46   40  47 1 #Up
            47   40  48 1 #Down
            48   43  49 2
            49   43  50 1
            50   45  51 1
            51   47  52 1
            52   49  53 1
            53    8  10 1
            54   21  25 1
            55   39  45 2
            56   40  42 1
            57   44  49 1


entry: C10480
name: --- - Myristicin
formula: C11H12O3
kcf:
ATOM        14
            1   C8y C    -0.7724   -0.2966
            2   C8y C    -0.7690    0.5276
            3   C8y C    -0.0517   -0.7103
            4   O2x O    -1.5586   -0.5483
            5   C8x C    -0.0517    0.9483
            6   O2x O    -1.5517    0.7897
            7   C8x C     0.6655   -0.2966
            8   O2a O    -0.0517   -1.5379
            9   C1x C    -2.0379    0.1241
            10  C8y C     0.6655    0.5310
            11  C1a C    -0.7690   -1.9586
            12  C1b C     1.3793    0.9483
            13  C2b C     2.0931    0.5310
            14  C2a C     2.8103    0.9483
BOND        15
            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    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 2
            14    6   9 1
            15    7  10 2


entry: C10481
name: --- - Orobanchoside
formula: C29H36O16
kcf:
ATOM        45
            1   C1y C     0.5897    0.3759
            2   C1y C     0.5897    1.2034
            3   C1y C    -0.1310   -0.0379
            4   O2a O     1.3069   -0.0379
            5   O2x O    -0.1276    1.6172
            6   O2a O     1.3069    1.6172
            7   C1y C    -0.8414    0.3759
            8   O1a O    -0.1310   -0.8655
            9   C1y C     1.3035   -0.8655
            10  C1y C    -0.8414    1.2034
            11  C1b C     2.0241    1.2000
            12  O7a O    -1.5586   -0.0310
            13  C1y C     2.0207   -1.2862
            14  O2x O     0.5828   -1.2793
            15  C1b C    -1.5586    1.6207
            16  C1c C     2.7414    1.6172
            17  C7a C    -2.2759    0.3793
            18  C1y C     2.0138   -2.1138
            19  O1a O     2.7414   -0.8724
            20  C1y C     0.5793   -2.1069
            21  O1a O    -1.5586    2.4517
            22  C8y C     3.4586    1.2000
            23  O1a O     2.7414    2.4483
            24  C2b C    -2.9931   -0.0276
            25  O7a O    -2.2724    1.2103
            26  C1y C     1.2931   -2.5241
            27  O1a O     2.7310   -2.5310
            28  C1a C    -0.1414   -2.5138
            29  C8x C     4.1793    1.6138
            30  C8x C     3.4552    0.3724
            31  C2b C    -3.7069    0.3862
            32  O1a O     1.2897   -3.3517
            33  C8y C     4.8966    1.1931
            34  C8x C     4.1690   -0.0448
            35  C8y C    -4.4207   -0.0241
            36  C8y C     4.8897    0.3655
            37  O1a O     5.6103    1.6069
            38  C8x C    -5.1379    0.3897
            39  C8x C    -4.4207   -0.8517
            40  O1a O     5.6035   -0.0517
            41  C8y C    -5.8586   -0.0241
            42  C8x C    -5.1379   -1.2690
            43  C8y C    -5.8586   -0.8517
            44  O1a O    -6.5724    0.3897
            45  O1a O    -6.5724   -1.2690
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   13  19 1 #Down
            19   14  20 1
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Up
            23   17  24 1
            24   17  25 2
            25   18  26 1
            26   18  27 1 #Down
            27   20  28 1 #Down
            28   22  29 2
            29   22  30 1
            30   24  31 2
            31   26  32 1 #Up
            32   29  33 1
            33   30  34 2
            34   31  35 1
            35   33  36 2
            36   33  37 1
            37   35  38 1
            38   35  39 2
            39   36  40 1
            40   38  41 2
            41   39  42 1
            42   41  43 1
            43   41  44 1
            44   43  45 1
            45    7  10 1
            46   20  26 1
            47   34  36 1
            48   42  43 2


entry: C10482
name: --- - "[6]-Paradol" - 3-Decanone, 1-(4-hydroxy-3-methoxyphenyl)-
formula: C17H26O3
kcf:
ATOM        20
            1   C8y C    -1.5035    0.0034
            2   C8x C    -2.2138    0.4207
            3   C8x C    -1.5035   -0.8276
            4   C1b C    -0.7897    0.4172
            5   C8y C    -2.9345    0.0034
            6   C8x C    -2.2138   -1.2379
            7   C1b C    -0.0724    0.0000
            8   C8y C    -2.9345   -0.8276
            9   O2a O    -3.6552    0.4207
            10  C5a C     0.6448    0.4103
            11  O1a O    -3.6552   -1.2379
            12  C1a C    -4.3724    0.0034
            13  C1b C     1.3621   -0.0069
            14  O5a O     0.6448    1.2414
            15  C1b C     2.0759    0.4103
            16  C1b C     2.7931   -0.0069
            17  C1b C     3.5069    0.4103
            18  C1b C     4.2241   -0.0069
            19  C1b C     4.9414    0.4103
            20  C1a C     5.6552   -0.0069
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    6   8 2


entry: C10483
name: --- - Phaseolic acid
formula: C13H12O8
kcf:
ATOM        21
            1   C1c C    16.9154   -9.9113
            2   C1b C    17.6258  -10.3251
            3   O7a O    16.1982  -10.3286
            4   C6a C    16.9120   -9.0837
            5   C6a C    17.6292  -11.1527
            6   C7a C    15.4809   -9.9148
            7   O6a O    17.6258   -8.6699
            8   O6a O    16.1913   -8.6734
            9   O6a O    16.9154  -11.5665
            10  O6a O    18.3464  -11.5630
            11  C2b C    14.7637  -10.3320
            12  O7a O    15.4775   -9.0872
            13  C2b C    14.0464   -9.9217
            14  C8y C    13.3326  -10.3355
            15  C8x C    12.6189   -9.9217
            16  C8x C    13.3326  -11.1665
            17  C8y C    11.8982  -10.3355
            18  C8x C    12.6189  -11.5803
            19  C8y C    11.8982  -11.1665
            20  O1a O    11.1906   -9.9217
            21  O1a O    11.1906  -11.5803
BOND        21
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12   11  13 2
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   19  21 1
            21   18  19 2


entry: C10484
name: --- - Phenethyl caffeate - Caffeic acid phenethyl ester
formula: C17H16O4
kcf:
ATOM        21
            1   C8y C     9.7861   -5.0204
            2   C8x C     9.0636   -5.4285
            3   C2b C     9.7899   -4.1954
            4   C8x C    10.5002   -5.4388
            5   C8x C     9.0610   -6.2582
            6   C2b C    10.5108   -3.7904
            7   C8y C    10.4947   -6.2669
            8   C8y C     9.7751   -6.6765
            9   C7a C    10.5163   -2.9624
            10  O1a O     9.7713   -7.5016
            11  O7a O     9.8039   -2.5412
            12  O7a O    11.2388   -2.5545
            13  C1b C    11.9493   -2.9739
            14  C1b C    12.6677   -2.5682
            15  O1a O    11.2065   -6.6839
            16  C8y C    13.3782   -2.9876
            17  C8x C    13.3668   -3.8124
            18  C8x C    14.0772   -4.2318
            19  C8x C    14.7956   -3.8262
            20  C8x C    14.8036   -3.0012
            21  C8x C    14.0931   -2.5818
BOND        22
            1     8  10 1
            2     9  11 2
            3     9  12 1
            4     7   8 2
            5    12  13 1
            6     1   2 1
            7    13  14 1
            8     1   3 1
            9     7  15 1
            10    1   4 2
            11   14  16 1
            12    2   5 2
            13    3   6 2
            14    4   7 1
            15    5   8 1
            16    6   9 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  16 1


entry: C10485
name: --- - Plantamajoside
formula: C29H36O16
kcf:
ATOM        45
            1   C1y C    12.4971   -6.0844
            2   C1y C    11.7867   -5.6706
            3   O2a O    12.4971   -6.9154
            4   C1y C    13.2143   -5.6740
            5   C1y C    11.7867   -4.8464
            6   O7a O    11.0695   -6.0809
            7   C1y C    11.7799   -7.3258
            8   C1y C    13.2178   -4.8464
            9   O1a O    13.9350   -6.0878
            10  O2x O    12.5005   -4.4292
            11  C1b C    11.0695   -4.4257
            12  C7a C    10.3523   -5.6671
            13  O2x O    11.0592   -6.9085
            14  C1y C    11.7833   -8.1568
            15  O2a O    13.9350   -4.4292
            16  O1a O    11.0695   -3.5982
            17  C2b C     9.6350   -6.0775
            18  O7a O    10.3523   -4.8395
            19  C1y C    10.3419   -7.3292
            20  C1y C    11.0626   -8.5706
            21  O1a O    12.4971   -8.5706
            22  C1b C    14.6523   -4.8430
            23  C2b C     8.9178   -5.6637
            24  C1y C    10.3419   -8.1602
            25  C1b C     9.6212   -6.9120
            26  O1a O    11.0626   -9.4016
            27  C1b C    15.3695   -4.4257
            28  C8y C     8.2040   -6.0706
            29  O1a O     9.6247   -8.5740
            30  O1a O     8.9040   -7.3292
            31  C8y C    16.0868   -4.8395
            32  C8x C     7.4902   -5.6602
            33  C8x C     8.2040   -6.9016
            34  C8x C    16.8074   -4.4257
            35  C8x C    16.0799   -5.6671
            36  C8y C     6.7695   -6.0706
            37  C8x C     7.4902   -7.3189
            38  C8y C    17.5212   -4.8464
            39  C8x C    16.7971   -6.0844
            40  C8y C     6.7695   -6.9016
            41  O1a O     6.0557   -5.6602
            42  C8y C    17.5178   -5.6740
            43  O1a O    18.2385   -4.4327
            44  O1a O     6.0557   -7.3189
            45  O1a O    18.2316   -6.0913
BOND        48
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   17  23 2
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   24  29 1 #Down
            29   25  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 2
            33   31  34 2
            34   31  35 1
            35   32  36 2
            36   33  37 1
            37   34  38 1
            38   35  39 2
            39   36  40 1
            40   36  41 1
            41   38  42 2
            42   38  43 1
            43   40  44 1
            44   42  45 1
            45    8  10 1
            46   20  24 1
            47   37  40 2
            48   39  42 1


