# compounds

entry: C09669
name: --- - Trilobine
formula: C35H34N2O5
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        42
            1   C8y C     8.5496   -8.2906
            2   C8y C     9.2315   -8.6850
            3   C8y C     8.5530   -7.5095
            4   C1y C     7.8746   -8.6850
            5   C8y C     9.9141   -8.2906
            6   O2x O     9.2280   -9.4696
            7   C8x C     9.2315   -7.1151
            8   C1x C     7.8815   -7.1116
            9   C1x C     7.8711   -9.4662
            10  N1x N     7.1961   -8.2837
            11  C8y C     9.9141   -7.5095
            12  O2x O    10.5960   -8.6885
            13  C8y C     9.9072   -9.8675
            14  C1x C     7.2092   -7.5095
            15  C8y C     7.1892   -9.8537
            16  O2a O    10.5926   -7.1151
            17  C8y C    10.5684   -9.4428
            18  C8x C     9.9444  -10.6522
            19  C8x C     7.2030  -10.6349
            20  C8x C     6.5031   -9.4662
            21  C1a C    11.2710   -7.5026
            22  C8x C    11.2710   -9.8027
            23  C8y C    10.6504  -11.0086
            24  C8x C     6.5238  -11.0397
            25  C8x C     5.8316   -9.8709
            26  C8y C    11.3055  -10.5804
            27  C1y C    10.6849  -11.7940
            28  C8y C     7.9876  -11.8277
            29  C8y C     5.8419  -10.6556
            30  C1x C    12.0046  -10.9300
            31  C1x C    10.0134  -12.1773
            32  N1y N    11.3909  -12.1470
            33  C8x C     8.6557  -11.4237
            34  C8y C     8.0083  -12.6096
            35  O2x O     5.1738  -11.0569
            36  C1x C    12.0391  -11.7078
            37  C8y C     9.3376  -11.7940
            38  C1a C    11.4427  -12.9247
            39  C8x C     8.6936  -12.9833
            40  O2a O     7.3533  -13.0377
            41  C8x C     9.3583  -12.5717
            42  C1a C     6.6409  -12.6802
BOND        49
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 2
            18   15  19 2
            19   15  20 1
            20   16  21 1
            21   17  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 2
            25   22  26 1
            26   23  27 1
            27   24  29 2
            28   26  30 1
            29   27  31 1 #Up
            30   27  32 1
            31   28  33 1
            32   28  34 2
            33   29  35 1
            34   30  36 1
            35   31  37 1
            36   32  38 1
            37   34  39 1
            38   34  40 1
            39   37  41 1
            40    7  11 2
            41   10  14 1
            42   13  17 1
            43   23  26 2
            44   25  29 1
            45   32  36 1
            46   33  37 2
            47   39  41 2
            48   28  35 1
            49   40  42 1


entry: C09670
name: --- - Xylopine
formula: C18H17NO3
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        22
            1   C8y C    17.5750  -13.1453
            2   C8y C    18.2957  -12.7315
            3   C8y C    17.5784  -13.9728
            4   C8y C    16.8578  -12.7315
            5   C1y C    19.0129  -13.1453
            6   C8y C    18.2991  -11.8970
            7   C8y C    18.2922  -14.3866
            8   C8x C    16.8681  -14.3832
            9   C8y C    16.8578  -11.9004
            10  O2x O    16.0681  -12.9901
            11  C1x C    19.0129  -13.9728
            12  N1x N    19.7405  -12.7349
            13  C8x C    17.5784  -11.4797
            14  C1x C    19.0233  -11.4832
            15  C8x C    18.2922  -15.2108
            16  C8x C    16.8647  -15.2073
            17  O2x O    16.0681  -11.6487
            18  C1x C    15.5819  -12.3177
            19  C1x C    19.7440  -11.9039
            20  C8y C    17.5750  -15.6211
            21  O2a O    17.5750  -16.4487
            22  C1a C    16.8605  -16.8612
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   12  19 1
            19   15  20 2
            20   20  21 1
            21    7  11 1
            22    9  13 1
            23   14  19 1
            24   16  20 1
            25   17  18 1
            26   21  22 1


entry: C09671
name: --- - Xylopinine - Norcoralydine
formula: C21H25NO4
comment: Isoquinoline Alkaloids:
kcf:
ATOM        26
            1   C1y C     5.3461   -8.2681
            2   C8y C     4.6427   -7.8509
            3   N1y N     6.0634   -7.8509
            4   C1x C     5.3392   -9.0888
            5   C8y C     4.6289   -7.0164
            6   C8x C     3.9289   -8.2543
            7   C1x C     6.7668   -8.2578
            8   C1x C     6.0668   -7.0233
            9   C8y C     6.0565   -9.4991
            10  C8x C     3.9151   -6.6060
            11  C1x C     5.3496   -6.6060
            12  C8y C     3.1944   -7.8474
            13  C8y C     6.7703   -9.0888
            14  C8x C     6.0530  -10.3302
            15  C8y C     3.1944   -7.0164
            16  O2a O     2.4841   -8.2681
            17  C8x C     7.4909   -9.4957
            18  C8y C     6.7668  -10.7509
            19  O2a O     2.4806   -6.5991
            20  C1a C     1.7634   -7.8578
            21  C8y C     7.4875  -10.3371
            22  O2a O     6.7634  -11.5716
            23  C1a C     1.7634   -7.0095
            24  O2a O     8.1978  -10.7509
            25  C1a C     8.9151  -10.3302
            26  C1a C     7.4762  -11.9871
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   18  22 1
            22   19  23 1
            23   21  24 1
            24   24  25 1
            25    8  11 1
            26    9  13 2
            27   12  15 1
            28   18  21 1
            29   22  26 1


entry: C09672
name: --- - Germacrene B
formula: C15H24
kcf:
ATOM        15
            1   C2y C     0.9483   -0.1793
            2   C1x C     1.0759    0.6448
            3   C1x C     0.2276   -0.5931
            4   C2c C     1.6310   -0.6448
            5   C1x C     0.5138    1.2586
            6   C2x C    -0.5483   -0.2828
            7   C1a C     1.5655   -1.4690
            8   C1a C     2.3759   -0.2897
            9   C2y C    -0.3138    1.1966
            10  C2y C    -1.2241   -0.7552
            11  C2x C    -0.7862    0.5103
            12  C1a C    -0.7241    1.9103
            13  C1x C    -1.8828   -0.2552
            14  C1a C    -1.2414   -1.5793
            15  C1x C    -1.6138    0.5241
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   13  15 1


entry: C09673
name: --- - Glutinosone
formula: C14H20O2
kcf:
ATOM        16
            1   C1y C    15.9621  -14.6276
            2   C2y C    15.9655  -13.8000
            3   C1y C    15.2517  -15.0414
            4   C1x C    16.6793  -15.0448
            5   C2x C    15.2517  -13.3828
            6   C1x C    16.6862  -13.3862
            7   C1y C    14.5310  -14.6276
            8   C1a C    15.2552  -15.8690
            9   C1y C    17.3966  -14.6345
            10  C5x C    14.5310  -13.8000
            11  C1x C    17.4000  -13.8034
            12  O1a O    13.8138  -15.0414
            13  C2c C    18.1138  -15.0483
            14  O5x O    13.8138  -13.3828
            15  C2a C    18.8345  -14.6414
            16  C1a C    18.1103  -15.8793
BOND        17
            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 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1 #Up
            13   10  14 2
            14   13  15 2
            15   13  16 1
            16    7  10 1
            17    9  11 1


entry: C09674
name: --- - Graphinone - Ovalicin
formula: C16H24O5
kcf:
ATOM        21
            1   C1z C    -0.7828   -0.0483
            2   C1z C    -1.5000    0.3621
            3   C1z C    -0.0690    0.3621
            4   C1y C    -0.7828   -0.8793
            5   O1a O    -0.7897    0.7793
            6   C1x C    -1.0897    1.0828
            7   O2x O    -1.9207    1.0759
            8   C1x C    -2.2172   -0.0483
            9   C1y C     0.6483   -0.0483
            10  O2x O     0.6448    0.7793
            11  C1a C    -0.0724    1.1931
            12  C5x C    -1.4966   -1.2966
            13  O2a O    -0.0621   -1.2931
            14  C1x C    -2.2172   -0.8793
            15  C1b C     1.3655    0.3655
            16  O5x O    -1.4966   -2.1241
            17  C1a C     0.6552   -0.8793
            18  C2b C     2.0793   -0.0414
            19  C2c C     2.7931    0.3724
            20  C1a C     3.5103   -0.0379
            21  C1a C     2.7931    1.2000
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1 #Down
            6     2   7 1 #Up
            7     2   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    3  11 1 #Down
            11    4  12 1
            12    4  13 1 #Down
            13    8  14 1
            14    9  15 1 #Down
            15   12  16 2
            16   13  17 1
            17   15  18 1
            18   18  19 2
            19   19  20 1
            20   19  21 1
            21    6   7 1
            22    9  10 1 #Up
            23   12  14 1


entry: C09675
name: --- - Guaiazulene - 1,4-Dimethyl-7-isopropylazulene
formula: C15H18
kcf:
ATOM        15
            1   C8y C    -0.5414   -0.3000
            2   C8y C    -0.7931    0.4862
            3   C8x C     0.2379   -0.5862
            4   C8y C    -1.2103   -0.7724
            5   C8y C    -0.3379    1.1862
            6   C8x C    -1.6172    0.4897
            7   C8y C     0.9517   -0.1621
            8   C8x C    -1.8724   -0.2897
            9   C1a C    -1.2172   -1.5931
            10  C8x C     0.4862    1.2621
            11  C1a C    -0.7586    1.8897
            12  C8x C     1.0586    0.6655
            13  C1c C     1.6414   -0.6069
            14  C1a C     1.5966   -1.4276
            15  C1a C     2.3724   -0.2414
BOND        16
            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     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13   13  14 1
            14   13  15 1
            15    6   8 2
            16   10  12 2


entry: C09676
name: --- - Guaiol
formula: C15H26O
kcf:
ATOM        16
            1   C1d C     1.4966   -0.5448
            2   C1y C     0.8069   -0.0931
            3   C1a C     1.4552   -1.3690
            4   C1a C     2.2345   -0.1690
            5   O1a O     2.2103   -0.9552
            6   C1x C     0.0931   -0.5241
            7   C1x C     0.9138    0.7310
            8   C2y C    -0.6862   -0.2345
            9   C1x C     0.3379    1.3310
            10  C1y C    -1.3586   -0.7172
            11  C2y C    -0.9414    0.5517
            12  C1y C    -0.4862    1.2483
            13  C1x C    -2.0241   -0.2276
            14  C1a C    -1.3655   -1.5414
            15  C1x C    -1.7690    0.5552
            16  C1a C    -0.9138    1.9552
BOND        17
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   11  15 1
            15   12  16 1 #Up
            16   11  12 1
            17   13  15 1


entry: C09677
name: --- - Helminthosporal
formula: C15H22O2
kcf:
ATOM        17
            1   C1y C    16.3974  -14.1378
            2   C1y C    16.7583  -13.4533
            3   C2y C    17.2250  -14.1378
            4   C1y C    15.5328  -14.1794
            5   C1z C    16.7836  -14.5378
            6   C2y C    17.5802  -14.7482
            7   C4a C    17.9422  -13.7206
            8   C1x C    15.3497  -15.0904
            9   C1c C    14.6836  -14.5482
            10  C1x C    15.8770  -14.5206
            11  C1a C    17.1059  -15.2987
            12  C1a C    18.2388  -15.2516
            13  O4a O    18.6595  -14.1344
            14  C1a C    13.9664  -14.1275
            15  C1a C    14.6767  -15.3792
            16  C4a C    17.4708  -13.0333
            17  O4a O    17.4634  -12.2084
BOND        18
            1     1   4 1
            2     2   5 1
            3     3   6 2
            4     3   7 1
            5     4   8 1
            6     4   9 1
            7     5  10 1
            8     5  11 1
            9     6  12 1
            10    7  13 2
            11    9  14 1
            12    9  15 1
            13    5   6 1
            14    8  10 1
            15    1   2 1
            16    2  16 1
            17    1   3 1
            18   16  17 2


entry: C09678
name: --- - Helminthosporol
formula: C15H24O2
kcf:
ATOM        17
            1   C1y C    16.3974  -14.5544
            2   C1y C    16.7583  -13.8699
            3   C2y C    17.2250  -14.5544
            4   C1y C    15.5328  -14.5961
            5   C1z C    16.7836  -14.9544
            6   C2y C    17.5802  -15.1648
            7   C4a C    17.9422  -14.1372
            8   C1x C    15.3497  -15.5070
            9   C1c C    14.6836  -14.9648
            10  C1x C    15.8770  -14.9372
            11  C1a C    17.1059  -15.7154
            12  C1a C    18.2388  -15.6682
            13  O4a O    18.6595  -14.5510
            14  C1a C    13.9664  -14.5441
            15  C1a C    14.6767  -15.7958
            16  C1b C    17.4708  -13.4500
            17  O1a O    17.4634  -12.6250
BOND        18
            1     1   4 1
            2     2   5 1
            3     3   6 2
            4     3   7 1
            5     4   8 1
            6     4   9 1
            7     5  10 1
            8     5  11 1
            9     6  12 1
            10    7  13 2
            11    9  14 1
            12    9  15 1
            13    5   6 1
            14    8  10 1
            15    1   2 1
            16    2  16 1
            17    1   3 1
            18   16  17 1


entry: C09679
name: --- - Helminthosporoside A
formula: C39H64O22
kcf:
ATOM        61
            1   C1y C    13.5685   -7.0530
            2   C1y C    13.8211   -6.2855
            3   O2x O    13.1642   -5.8030
            4   C1y C    12.5034   -6.2855
            5   C1y C    12.7518   -7.0530
            6   C1y C    10.0458   -3.6667
            7   C1y C    10.2985   -2.8826
            8   O2x O     9.6416   -2.4084
            9   C1y C     8.9808   -2.8826
            10  C1y C     9.2375   -3.6667
            11  O1a O    10.5258   -4.3180
            12  O1a O     8.7574   -4.3180
            13  C1c C     8.2250   -3.2120
            14  O1a O     7.5065   -2.8136
            15  C1b C     8.2400   -4.0342
            16  O1a O     7.5813   -4.5320
            17  O2a O    11.0459   -2.5537
            18  C1y C    15.3584   -2.7125
            19  C1x C    15.3584   -3.5291
            20  C2y C    16.0745   -3.9292
            21  C1x C    16.0745   -2.3041
            22  C1z C    16.7699   -2.7125
            23  C2y C    16.7705   -3.5291
            24  C1x C    17.4707   -3.9322
            25  C1y C    18.1744   -3.5311
            26  C1x C    18.1779   -2.7186
            27  C1x C    17.4778   -2.3072
            28  C1a C    16.0723   -4.7458
            29  C1a C    16.7700   -1.9336
            30  O2a O    14.5815   -2.1871
            31  C1y C    13.6019   -3.4100
            32  C1y C    13.8587   -2.6342
            33  O2x O    13.1978   -2.1600
            34  C1y C    12.5327   -2.6342
            35  C1y C    12.7894   -3.4100
            36  O1a O    12.3135   -4.0738
            37  O1a O    14.0819   -4.0739
            38  C2c C    18.8746   -3.9425
            39  C1b C    18.8711   -5.1175
            40  C2a C    19.5867   -3.5413
            41  O2a O    18.0423   -5.5935
            42  C1c C    11.7852   -2.9762
            43  C1b C    11.7851   -3.8023
            44  O1a O    11.2188   -4.2487
            45  C1y C    17.0083   -6.6167
            46  C1y C    17.2693   -5.8450
            47  O2x O    16.6083   -5.3667
            48  C1y C    15.9475   -5.8450
            49  C1y C    16.2000   -6.6167
            50  O1a O    17.4882   -7.2806
            51  O1a O    15.7241   -7.2805
            52  C1c C    15.2291   -6.2745
            53  O2a O    14.5198   -5.8717
            54  C1b C    15.2314   -7.0912
            55  O1a O    14.5325   -7.5092
            56  O1a O    14.0484   -7.7127
            57  O1a O    12.2718   -7.7126
            58  C1c C    11.7309   -6.5733
            59  O1a O    11.0062   -6.2014
            60  C1b C    11.7302   -7.3986
            61  O1a O    11.0417   -7.8525
BOND        66
            1    15  16 1
            2     6   7 1
            3     7  17 1 #Up
            4    31  32 1
            5    32  33 1
            6    33  34 1
            7    34  35 1
            8    35  31 1
            9     7   8 1
            10   35  36 1 #Up
            11    8   9 1
            12   31  37 1 #Down
            13   32  30 1 #Up
            14    9  10 1
            15   25  38 1
            16   10   6 1
            17   38  39 1
            18   18  19 1
            19   38  40 2
            20   19  20 1
            21   39  41 1
            22   20  23 2
            23   34  42 1
            24   42  17 1
            25   22  21 1
            26   42  43 1 #Up
            27   21  18 1
            28   43  44 1
            29    5   1 1
            30    6  11 1 #Down
            31   10  12 1 #Up
            32    1   2 1
            33   45  46 1
            34   46  47 1
            35   47  48 1
            36   48  49 1
            37   49  45 1
            38   46  41 1 #Up
            39    9  13 1
            40   45  50 1 #Down
            41   22  23 1
            42   49  51 1 #Up
            43   23  24 1
            44   48  52 1
            45   24  25 1
            46   52  53 1
            47   25  26 1
            48   52  54 1 #Up
            49   26  27 1
            50   54  55 1
            51    2  53 1 #Up
            52   27  22 1
            53    1  56 1 #Down
            54    2   3 1
            55    5  57 1 #Up
            56   20  28 1
            57    4  58 1
            58   13  14 1
            59   58  59 1
            60   22  29 1 #Down
            61   58  60 1 #Up
            62    3   4 1
            63   60  61 1
            64   18  30 1 #Up
            65   13  15 1 #Up
            66    4   5 1


entry: C09680
name: --- - Hemigossypol
formula: C15H16O4
kcf:
ATOM        19
            1   C8y C    -0.3034   -0.3483
            2   C8y C    -0.3034    0.4828
            3   C8y C     0.4172   -0.7655
            4   C8x C    -1.0207   -0.7655
            5   C8y C     0.4172    0.8931
            6   C8y C    -1.0207    0.8931
            7   C8y C     1.1345   -0.3483
            8   C1c C     0.4172   -1.5931
            9   C8y C    -1.7414   -0.3483
            10  C8y C     1.1345    0.4828
            11  C4a C     0.4172    1.7241
            12  C8x C    -1.7414    0.4828
            13  O1a O    -1.0207    1.7241
            14  O1a O     1.8517   -0.7655
            15  C1a C    -0.3000   -2.0069
            16  C1a C     1.1379   -2.0069
            17  C1a C    -2.4586   -0.7655
            18  O1a O     1.8517    0.8931
            19  O4a O     1.1379    2.1379
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 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 2
            19    7  10 1
            20    9  12 1


entry: C09681
name: --- - Hernandulcin
formula: C15H24O2
kcf:
ATOM        17
            1   C1y C     0.7552   -0.1345
            2   C1d C     0.0379    0.2828
            3   C5x C     1.4759    0.2828
            4   C1x C     0.7552   -0.9655
            5   C1b C    -0.6724   -0.1345
            6   C1a C     0.4517    1.0035
            7   O1a O    -0.3759    1.0035
            8   C2x C     2.1931   -0.1345
            9   O5x O     1.4759    1.1103
            10  C1x C     1.4759   -1.3759
            11  C1b C    -1.3897    0.2828
            12  C2y C     2.1931   -0.9655
            13  C2b C    -2.1069   -0.1345
            14  C1a C     2.9103   -1.3759
            15  C2c C    -2.8241    0.2828
            16  C1a C    -3.5379   -0.1345
            17  C1a C    -2.8241    1.1103
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    8  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   15  16 1
            16   15  17 1
            17   10  12 1


entry: C09682
name: --- - Himachalol
formula: C15H26O
kcf:
ATOM        16
            1   C1y C    -0.1345    0.4621
            2   C1y C    -0.1379   -0.3621
            3   C1z C     0.5138    0.9828
            4   C1x C    -0.8483    0.8759
            5   C2x C    -0.8483   -0.7759
            6   C1z C     0.5138   -0.8793
            7   C1x C     1.3207    0.8000
            8   C1a C     0.9207    1.7000
            9   O1a O     0.0931    1.7000
            10  C1x C    -1.5655    0.4621
            11  C2y C    -1.5655   -0.3621
            12  C1x C     1.3207   -0.6931
            13  C1a C     0.9207   -1.5931
            14  C1a C     0.0931   -1.5931
            15  C1x C     1.6793    0.0552
            16  C1a C    -2.2793   -0.7759
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15   11  16 1
            16   10  11 1
            17   12  15 1


entry: C09683
name: --- - Hirsutic acid C
formula: C15H20O4
kcf:
ATOM        19
            1   C1z C     0.9897   -0.7310
            2   C1z C     0.7276    0.0552
            3   C1y C     1.8172   -0.7207
            4   O2x O     1.3931   -1.4379
            5   C1x C     0.3207   -1.2207
            6   C1y C    -0.0966    0.0552
            7   C2y C     1.3897    0.5448
            8   C1a C     0.5103    0.8552
            9   C1y C     2.0621    0.0690
            10  C1y C    -0.3483   -0.7379
            11  C1x C    -0.7724    0.5414
            12  C2a C     1.3828    1.3690
            13  O1a O     2.4690    0.7862
            14  C1x C    -1.1793   -0.7414
            15  C1z C    -1.4414    0.0483
            16  C6a C    -2.1586    0.4621
            17  C1a C    -2.0310   -0.5345
            18  O6a O    -2.8759    0.0517
            19  O6a O    -2.1621    1.2862
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1 #Up
            13   10  14 1
            14   11  15 1
            15   15  16 1 #Down
            16   15  17 1 #Up
            17   16  18 1
            18   16  19 2
            19    3   4 1 #Up
            20    6  10 1
            21    7   9 1
            22   14  15 1


entry: C09684
name: --- - Humulene
formula: C15H24
kcf:
ATOM        15
            1   C2x C     2.0773   -2.9672
            2   C2x C     2.0773   -3.8100
            3   C2x C     2.6677   -2.3845
            4   C1z C     1.2268   -2.9707
            5   C1x C     1.2268   -3.8135
            6   C2y C     2.6677   -4.4115
            7   C1x C     3.5105   -2.3845
            8   C1x C     3.5105   -4.4115
            9   C2y C     4.1051   -2.9672
            10  C1x C     4.1051   -3.8100
            11  C2x C     3.5036   -3.5686
            12  C1a C     4.9134   -2.7500
            13  C1a C     2.3485   -5.1722
            14  C1a C     0.6422   -2.3885
            15  C1a C     0.4280   -3.2570
BOND        15
            1     2   5 1
            2     2   6 2
            3     3   7 1
            4     6   8 1
            5     7   9 1
            6     8  10 1
            7     9  11 2
            8     9  12 1
            9     4   5 1
            10   10  11 1
            11    6  13 1
            12    1   3 2
            13    4  14 1
            14    1   4 1
            15    4  15 1


entry: C09685
name: --- - 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane
formula: C19H28O4
kcf:
ATOM        23
            1   C1y C    10.5020  -11.0553
            2   C1z C     9.7888  -10.6393
            3   O7a O    10.4986  -11.8865
            4   C1z C     9.7922   -9.8151
            5   C1y C     9.0859  -11.0518
            6   C1a C     9.7819  -11.4602
            7   C7a C    10.9111  -12.5893
            8   C1x C    10.5089   -9.4068
            9   C1x C     9.0859   -9.4033
            10  O1a O     9.7853   -8.9908
            11  C1x C     8.3651  -10.6393
            12  C1a C     9.0859  -11.8831
            13  C1c C    10.4986  -13.3026
            14  O7a O    11.7353  -12.5893
            15  C1x C     8.3651   -9.8151
            16  C1a C    10.9145  -14.0199
            17  C1a C     9.6742  -13.3060
            18  C8y C    11.2263   -9.8220
            19  C8y C    11.2296  -10.6465
            20  C8y C    12.0116  -10.9000
            21  C8x C    12.4937  -10.2312
            22  O2x O    12.0062   -9.5663
            23  C1a C    12.2782  -11.7044
BOND        25
            1     2   6 1 #Up
            2     3   7 1
            3     4   8 1
            4     4   9 1
            5     4  10 1 #Up
            6     5  11 1
            7     5  12 1 #Up
            8     7  13 1
            9     7  14 2
            10    9  15 1
            11   13  16 1
            12   13  17 1
            13   18   8 1
            14   11  15 1
            15    1   2 1
            16    1  19 1
            17    1   3 1 #Up
            18    2   4 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  18 1
            24    2   5 1
            25   20  23 1


entry: C09686
name: --- - Hydroxyisopatchoulenone
formula: C15H22O2
kcf:
ATOM        17
            1   C2y C    -0.4000   -0.1724
            2   C1y C    -0.6448    0.6103
            3   C1y C     0.3724   -0.4690
            4   C2y C    -1.0759   -0.6552
            5   C1x C    -1.4724    0.6207
            6   C1y C    -0.1862    1.3000
            7   C1y C     1.0862   -0.0517
            8   O1a O     0.4379   -1.2931
            9   C5x C    -1.7379   -0.1621
            10  C1a C    -1.0793   -1.4793
            11  C1x C     0.6379    1.3690
            12  C1a C    -0.6034    2.0103
            13  C1x C     1.2000    0.7690
            14  C2c C     1.7690   -0.5103
            15  O5x O    -2.5241   -0.4103
            16  C1a C     1.7172   -1.3345
            17  C2a C     2.5103   -0.1448
BOND        18
            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 #Up
            8     4   9 1
            9     4  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1
            13    7  14 1 #Up
            14    9  15 2
            15   14  16 1
            16   14  17 2
            17    5   9 1
            18   11  13 1


entry: C09687
name: --- - Illudin M
formula: C15H20O3
kcf:
ATOM        18
            1   C1z C     8.9659   -7.6260
            2   C2y C     9.6591   -8.0225
            3   C1z C     8.9659   -6.8260
            4   C1x C     8.1935   -7.8329
            5   C1x C     8.7591   -8.3949
            6   C1a C     9.6591   -8.8225
            7   C5x C     9.6591   -6.4329
            8   C1a C     8.2763   -6.4329
            9   O1a O     8.9625   -6.0329
            10  O5x O     9.6591   -5.6363
            11  C2y C    10.3453   -6.8260
            12  C2y C    10.3469   -7.6275
            13  C1y C    11.1098   -7.8736
            14  C1z C    11.5794   -7.2242
            15  C2x C    11.1070   -6.5768
            16  O1a O    11.3664   -8.6577
            17  C1a C    12.1625   -7.8042
            18  C1a C    12.1625   -6.6333
BOND        20
            1     3   8 1 #Down
            2     3   9 1 #Up
            3     7  10 2
            4     4   5 1
            5     7  11 1
            6     1   2 1
            7     1   3 1
            8     1   4 1
            9     1   5 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  11 2
            15    2  12 2
            16   13  16 1 #Down
            17    2   6 1
            18   14  17 1
            19    3   7 1
            20   14  18 1


entry: C09688
name: --- - Illudin S
formula: C15H20O4
kcf:
ATOM        19
            1   C1z C    14.0034  -15.4594
            2   C2y C    14.7174  -15.8684
            3   C1z C    14.0034  -14.6344
            4   C1x C    13.2060  -15.6746
            5   C1x C    13.7924  -16.2533
            6   C1a C    14.7174  -16.6934
            7   C5x C    14.7174  -14.2288
            8   C1a C    13.2929  -14.2288
            9   O1a O    14.0000  -13.8163
            10  O5x O    14.7174  -13.4072
            11  C2y C    15.4244  -14.6344
            12  C2y C    15.4261  -15.4609
            13  C1y C    16.2139  -15.7153
            14  C1z C    16.7002  -15.0451
            15  C2x C    16.2112  -14.3767
            16  O1a O    16.4789  -16.5244
            17  C1b C    17.3000  -15.6416
            18  C1a C    17.3000  -14.4375
            19  O1a O    18.1213  -15.4219
BOND        21
            1     3   9 1 #Up
            2     7  10 2
            3     4   5 1
            4     7  11 1
            5     1   2 1
            6     1   3 1
            7     1   4 1
            8     1   5 1
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  11 2
            14    2  12 2
            15   13  16 1 #Down
            16    2   6 1
            17   14  17 1 #Up
            18    3   7 1
            19   14  18 1 #Down
            20    3   8 1 #Down
            21   17  19 1


entry: C09689
name: --- - Ipomoeamarone - (+)-Ngaione
formula: C15H22O3
kcf:
ATOM        18
            1   C1y C     9.5851   -9.1496
            2   C8y C    10.2424   -8.6565
            3   O2x O     8.9196   -8.6637
            4   C1x C     9.3294   -9.9352
            5   C8x C    11.0667   -8.6859
            6   C8x C    10.0174   -7.8624
            7   C1z C     8.2523   -9.1446
            8   C1x C     8.5040   -9.9300
            9   C8x C    11.3472   -7.9135
            10  O2x O    10.7001   -7.4010
            11  C1b C     7.5384   -9.5585
            12  C1a C     8.0487   -8.3413
            13  C5a C     6.8246   -9.1482
            14  C1b C     6.1073   -9.5654
            15  O5a O     6.8246   -8.3171
            16  C1c C     5.3935   -9.1516
            17  C1a C     4.6763   -9.5689
            18  C1a C     5.3901   -8.3206
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1 #Up
            11    7  12 1 #Down
            12   11  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   16  17 1
            17   16  18 1
            18    7   8 1
            19    9  10 1


entry: C09690
name: --- - alpha-Irone
formula: C14H22O
kcf:
ATOM        15
            1   C1y C    11.8288  -14.0933
            2   C1z C    11.1115  -13.6761
            3   C2y C    11.8288  -14.9209
            4   C1y C    10.3908  -14.0933
            5   C1a C    11.5150  -12.9554
            6   C1a C    10.6874  -12.9554
            7   C2x C    11.1115  -15.3347
            8   C1a C    12.5460  -15.3347
            9   C1x C    10.3908  -14.9209
            10  C1a C     9.6761  -13.6812
            11  C2b C    12.5391  -13.6761
            12  C2b C    13.2564  -14.0864
            13  C5a C    13.9702  -13.6726
            14  C1a C    13.9667  -12.8416
            15  O5a O    14.6874  -14.0830
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     7   9 1
            10    4  10 1 #Up
            11    1  11 1 #Up
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   13  15 2


entry: C09691
name: --- - Isocaryophyllene
formula: C15H24
kcf:
ATOM        15
            1   C1z C    14.9310  -13.1207
            2   C1x C    14.9310  -13.9635
            3   C1a C    14.3227  -12.5193
            4   C1a C    14.1089  -13.3345
            5   C1x C    16.3208  -12.4694
            6   C1x C    17.1538  -12.3314
            7   C2y C    17.8745  -12.7543
            8   C1y C    15.7806  -13.1130
            9   C1y C    15.7773  -13.9600
            10  C2y C    16.3090  -14.6013
            11  C1x C    17.1352  -14.7504
            12  C2x C    18.1557  -13.5475
            13  C1x C    17.8601  -14.3367
            14  C2a C    15.8897  -15.3226
            15  C1a C    18.5194  -12.2212
BOND        16
            1     1   3 1
            2     1   4 1
            3     1   2 1
            4     5   6 1
            5     6   7 1
            6     5   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   12   7 2
            11   12  13 1
            12   13  11 1
            13    8   1 1
            14   10  14 2
            15    9   2 1
            16    7  15 1


entry: C09692
name: --- - Isovelleral
formula: C15H20O2
kcf:
ATOM        17
            1   C1z C     4.0022  -12.4102
            2   C1z C     4.7195  -12.8227
            3   C1x C     4.0091  -13.2387
            4   C2y C     4.0022  -11.5852
            5   C4a C     3.2875  -12.8227
            6   C1a C     4.9272  -13.6202
            7   C2x C     4.7195  -11.1727
            8   C4a C     3.2875  -11.1727
            9   O4a O     2.5736  -12.4102
            10  O4a O     2.5736  -11.5783
            11  C1y C     5.4266  -11.5852
            12  C1y C     5.4306  -12.4118
            13  C1x C     6.2193  -12.6639
            14  C1z C     6.6995  -11.9922
            15  C1x C     6.2126  -11.3252
            16  C1a C     7.4287  -11.6713
            17  C1a C     7.3412  -12.6589
BOND        19
            1     4   7 2
            2     4   8 1
            3     5   9 2
            4     8  10 2
            5     2   3 1
            6     7  11 1
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    1   5 1 #Down
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  11 1
            16    2  12 1
            17   14  16 1
            18    2   6 1 #Down
            19   14  17 1


entry: C09693
name: --- - Juvabione
formula: C16H26O3
kcf:
ATOM        19
            1   C1y C     0.3379    0.1586
            2   C1c C    -0.3724    0.5655
            3   C1x C     0.3345   -0.6690
            4   C1x C     1.0586    0.5690
            5   C1b C    -1.0897    0.1552
            6   C1a C    -0.3759    1.3966
            7   C1x C     1.0517   -1.0897
            8   C2x C     1.7759    0.1517
            9   C5a C    -1.8069    0.5621
            10  C2y C     1.7724   -0.6759
            11  C1b C    -2.5241    0.1517
            12  O5a O    -1.8103    1.3931
            13  C7a C     2.4828   -1.0862
            14  C1c C    -3.2414    0.5586
            15  O7a O     3.2000   -0.6690
            16  O7a O     2.4862   -1.9172
            17  C1a C    -3.9586    0.1448
            18  C1a C    -3.2414    1.3897
            19  C1a C     3.9172   -1.0828
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19    8  10 2


entry: C09694
name: --- - Juvenile hormone III
formula: C16H26O3
kcf:
ATOM        19
            1   C1y C    -2.9724   -0.4690
            2   C1z C    -3.6966   -0.0517
            3   O2x O    -3.6897   -0.8862
            4   C1b C    -2.2621   -0.0517
            5   C1a C    -4.4172   -0.4621
            6   C1a C    -3.7000    0.7793
            7   C1b C    -1.5448   -0.4621
            8   C2c C    -0.8276   -0.0483
            9   C2b C    -0.1103   -0.4586
            10  C1a C    -0.8310    0.7828
            11  C1b C     0.6034   -0.0414
            12  C1b C     1.3207   -0.4552
            13  C2c C     2.0379   -0.0379
            14  C2b C     2.7517   -0.4517
            15  C1a C     2.0379    0.7897
            16  C7a C     3.4690   -0.0345
            17  O7a O     3.4621    0.7931
            18  O7a O     4.1828   -0.4483
            19  C1a C     4.1793    1.2103
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 1
            19    2   3 1


entry: C09695
name: --- - Lacinilene C 7-methyl ether
formula: C16H20O3
kcf:
ATOM        19
            1   C8y C     0.0828   -0.3276
            2   C8y C     0.0862    0.4966
            3   C2y C     0.7966   -0.7448
            4   C8x C    -0.6241   -0.7414
            5   C8x C    -0.6241    0.9103
            6   C1z C     0.8034    0.9069
            7   C2x C     1.5103   -0.3345
            8   C1c C     0.7931   -1.5690
            9   C8y C    -1.3414   -0.3276
            10  C8y C    -1.3414    0.4966
            11  C5x C     1.5138    0.4897
            12  C1a C     1.2069    1.6276
            13  O1a O     0.2138    1.4966
            14  C1a C     0.0759   -1.9793
            15  C1a C     1.5035   -1.9828
            16  C1a C    -2.0552   -0.7414
            17  O2a O    -2.0552    0.9103
            18  O5x O     2.2310    0.9000
            19  C1a C    -2.7759    0.5069
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    6  11 1
            11    6  12 1 #Down
            12    6  13 1 #Up
            13    8  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   11  18 2
            18   17  19 1
            19    7  11 1
            20    9  10 1


entry: C09696
name: --- - Lactaroviolin
formula: C15H14O
kcf:
ATOM        16
            1   C8y C    -0.4103   -0.1862
            2   C8y C    -0.7034    0.5862
            3   C8y C    -1.0517   -0.7034
            4   C8x C     0.3793   -0.4379
            5   C8y C    -0.2828    1.3000
            6   C8x C    -1.5310    0.5414
            7   C8x C    -1.7448   -0.2552
            8   C4a C    -1.0069   -1.5276
            9   C8y C     1.0690    0.0207
            10  C8x C     0.5379    1.4172
            11  C1a C    -0.7414    1.9862
            12  O4a O    -1.7000   -1.9793
            13  C8x C     1.1345    0.8483
            14  C2c C     1.7793   -0.3966
            15  C1a C     1.7724   -1.2207
            16  C2a C     2.4966    0.0103
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 2
            9     5  10 1
            10    5  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 1
            14   14  15 1
            15   14  16 2
            16    6   7 2
            17   10  13 2


entry: C09697
name: --- - Laserpitin
formula: C25H38O7
kcf:
ATOM        32
            1   C1y C    10.4665   -9.4135
            2   C1z C    10.2113   -8.6238
            3   C1y C    11.2492   -9.7066
            4   C1z C     9.8044   -9.8962
            5   C1y C    10.6699   -7.9238
            6   C1x C     9.3837   -8.6273
            7   C1a C     9.7941   -7.9031
            8   C1x C    11.9665   -9.2755
            9   O7a O    11.3251  -10.5273
            10  C1x C     9.1355   -9.4135
            11  C1c C     9.8079  -10.7204
            12  O1a O     9.0010  -10.1066
            13  C5x C    11.4975   -7.8445
            14  O7a O    10.2424   -7.2204
            15  C1z C    12.0734   -8.4480
            16  C7a C    12.0355  -10.9342
            17  C1a C     9.0941  -11.1376
            18  C1a C    10.5217  -11.1307
            19  O5x O    11.7872   -7.0721
            20  C7a C    10.6527   -6.5031
            21  C1a C    12.7837   -8.8583
            22  O1a O    12.7837   -8.0273
            23  C2c C    12.7493  -10.5204
            24  O7a O    12.0389  -11.7583
            25  C2c C    10.2389   -5.7928
            26  O7a O    11.4768   -6.4997
            27  C2b C    13.4596  -10.9273
            28  C1a C    12.7458   -9.6962
            29  C2b C    10.6492   -5.0790
            30  C1a C     9.4148   -5.7928
            31  C1a C    11.4742   -5.0768
            32  C1a C    13.4624  -11.7523
BOND        33
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     2   7 1 #Up
            6     3   8 1
            7     3   9 1 #Down
            8     4  10 1
            9     4  11 1 #Down
            10    4  12 1 #Up
            11    5  13 1
            12    5  14 1 #Down
            13    8  15 1
            14    9  16 1
            15   11  17 1
            16   11  18 1
            17   13  19 2
            18   14  20 1
            19   15  21 1 #Up
            20   15  22 1 #Down
            21   16  23 1
            22   16  24 2
            23   20  25 1
            24   20  26 2
            25   23  27 2
            26   23  28 1
            27   25  29 2
            28   25  30 1
            29    6  10 1
            30   13  15 1
            31   29  31 1
            32    1   2 1
            33   27  32 1


entry: C09698
name: --- - Ledol
formula: C15H26O
kcf:
ATOM        16
            1   C1y C    11.1126  -11.4309
            2   C1y C    11.8230  -10.9999
            3   C1y C    10.3333  -11.1413
            4   C1z C    11.8436  -11.8275
            5   C1x C    11.9299  -10.1758
            6   C1y C    10.0781  -10.3551
            7   C1y C     9.6678  -11.6275
            8   C1a C    12.5574  -12.2344
            9   C1a C    11.8402  -12.6482
            10  C1x C    11.3540   -9.5792
            11  C1z C    10.5333   -9.6585
            12  C1x C     9.2505  -10.3585
            13  C1x C     8.9988  -11.1482
            14  C1a C     9.6747  -12.4516
            15  C1a C    10.7436   -8.8551
            16  O1a O     9.8161   -9.2447
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Down
            14   11  15 1 #Up
            15   11  16 1 #Down
            16    2   4 1
            17   10  11 1
            18   12  13 1


entry: C09699
name: --- - Longifolene
formula: C15H24
kcf:
ATOM        15
            1   C1y C    15.9556  -13.3780
            2   C1y C    15.9108  -14.8297
            3   C1y C    15.6315  -14.0918
            4   C1z C    16.6901  -13.0987
            5   C1z C    16.6246  -15.1539
            6   C1x C    15.2211  -15.2160
            7   C2y C    16.4177  -14.3884
            8   C1x C    14.9487  -14.4815
            9   C1x C    17.4073  -13.4228
            10  C1a C    16.2935  -12.4194
            11  C1a C    17.0797  -12.4194
            12  C1x C    17.3591  -14.8746
            13  C1a C    16.6099  -15.9263
            14  C2a C    16.9728  -13.8297
            15  C1x C    17.6832  -14.1573
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    7  14 2
            14    9  15 1
            15    5   7 1
            16    6   8 1
            17   12  15 1


entry: C09700
name: --- - Lubimin
formula: C15H24O2
kcf:
ATOM        17
            1   C1z C    -0.1862    0.1172
            2   C1y C    -0.1862    0.9483
            3   C1x C     0.0241   -0.6793
            4   C1x C     0.5034    0.5621
            5   C1y C    -0.9000   -0.2966
            6   C1x C    -0.9000    1.3621
            7   C4a C     0.5345    1.3586
            8   C1y C     0.8483   -0.7207
            9   C1x C     1.1414    0.0483
            10  C1x C    -1.6207    0.1207
            11  C1a C    -0.9000   -1.1276
            12  C1y C    -1.6207    0.9483
            13  O4a O     1.2517    0.9448
            14  C2c C     1.3000   -1.4172
            15  O1a O    -2.3379    1.3621
            16  C1a C     0.9207   -2.1586
            17  C2a C     2.1276   -1.3759
BOND        18
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 2
            13    8  14 1 #Up
            14   12  15 1 #Down
            15   14  16 1
            16   14  17 2
            17    8   9 1
            18   10  12 1


entry: C09701
name: --- - Marasmic acid
formula: C15H18O4
kcf:
ATOM        19
            1   C1z C    15.4593  -14.2302
            2   C1z C    14.7386  -14.6419
            3   C1x C    14.7767  -13.8969
            4   C7x C    15.2862  -13.4155
            5   C2y C    14.7386  -15.4738
            6   C1y C    14.1177  -14.0874
            7   O7x O    14.4578  -13.3320
            8   O7x O    15.8373  -12.7982
            9   C2x C    15.4593  -15.8905
            10  C4a C    14.0211  -15.8905
            11  O1a O    13.3065  -14.2612
            12  O4a O    13.3030  -15.4738
            13  C1y C    16.1801  -14.6413
            14  C1y C    16.1740  -15.4738
            15  C1x C    16.9609  -15.7375
            16  C1z C    17.4529  -15.0712
            17  C1x C    16.9708  -14.3935
            18  C1a C    18.0541  -14.4625
            19  C1a C    18.0541  -15.6708
BOND        22
            1     4   7 1
            2     4   8 2
            3     5   9 2
            4     5  10 1
            5     6  11 1 #Either
            6    10  12 2
            7     2   3 1 #Down
            8     6   7 1
            9    14   9 1
            10    1   2 1
            11    1   3 1 #Down
            12    1  13 1
            13    1   4 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  13 1
            19    2   5 1
            20   16  18 1
            21    2   6 1
            22   16  19 1


entry: C09702
name: --- - Mukaadial
formula: C15H22O4
kcf:
ATOM        19
            1   C1z C    -0.4000    0.2552
            2   C1z C     0.3207    0.6690
            3   C1y C    -0.4034   -0.5759
            4   C1x C    -1.1172    0.6724
            5   C1a C    -0.4069    1.0828
            6   C2y C     1.0379    0.2483
            7   C4a C     0.9034    1.2586
            8   O1a O     0.3138    1.5000
            9   C1z C    -1.1172   -0.9862
            10  C1y C     0.3138   -0.9897
            11  C1x C    -1.8345    0.2552
            12  C2x C     1.0345   -0.5793
            13  C4a C     1.7552    0.6621
            14  O4a O     0.9000    2.0897
            15  C1x C    -1.8345   -0.5759
            16  C1a C    -0.7069   -1.7035
            17  C1a C    -1.5379   -1.7035
            18  O1a O     0.3103   -1.8207
            19  O4a O     2.4724    0.2414
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 2
            14    9  15 1
            15    9  16 1
            16    9  17 1
            17   10  18 1 #Down
            18   13  19 2
            19   10  12 1
            20   11  15 1


entry: C09704
name: --- - Nerolidol
formula: C15H26O
kcf:
ATOM        16
            1   C1d C     2.4172   -0.0207
            2   C1b C     1.7000   -0.4379
            3   C2b C     3.1345   -0.4379
            4   C1a C     3.0035    0.5690
            5   O1a O     1.8241    0.5690
            6   C1b C     0.9828   -0.0207
            7   C2a C     3.8517   -0.0207
            8   C2b C     0.2655   -0.4379
            9   C2c C    -0.4448   -0.0207
            10  C1b C    -1.1621   -0.4379
            11  C1a C    -0.4448    0.8069
            12  C1b C    -1.8793   -0.0207
            13  C2b C    -2.5966   -0.4379
            14  C2c C    -3.3138   -0.0207
            15  C1a C    -4.0276   -0.4379
            16  C1a C    -3.3138    0.8069
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 2
            7     6   8 1
            8     8   9 2
            9     9  10 1
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   14  16 1


entry: C09705
name: --- - Patchouli alcohol
formula: C15H26O
kcf:
ATOM        16
            1   C1z C     0.2069   -0.0931
            2   C1z C     0.2069    0.7379
            3   C1y C    -0.5103   -0.5103
            4   C1x C     0.9172   -0.5103
            5   C1a C    -0.6000    0.1241
            6   C1z C     0.6103    0.0207
            7   C1x C    -0.5103    1.1483
            8   O1a O     0.9172    1.1517
            9   C1x C    -0.1034   -1.2207
            10  C1y C    -1.2310   -0.0931
            11  C1x C     1.3241   -1.2207
            12  C1y C     0.6069   -0.8103
            13  C1a C     1.3276    0.4414
            14  C1a C     0.0207    0.6103
            15  C1x C    -1.2310    0.7379
            16  C1a C    -1.9483   -0.5103
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15   10  16 1 #Up
            16    9  12 1
            17   10  15 1
            18   11  12 1


entry: C09706
name: --- - Petasin
formula: C20H28O3
kcf:
ATOM        23
            1   C1z C    13.9786  -11.1174
            2   C2y C    13.9820  -10.2898
            3   C1y C    13.2648  -11.5311
            4   C1x C    14.6958  -11.5346
            5   C1a C    13.9717  -11.9415
            6   C2x C    14.7027   -9.8760
            7   C1x C    13.2648   -9.8725
            8   C1y C    12.5510  -11.1174
            9   C1a C    13.2682  -12.3587
            10  C1y C    15.4165  -11.1242
            11  C5x C    15.4199  -10.2967
            12  C1x C    12.5510  -10.2898
            13  O7a O    11.8303  -11.5311
            14  C2c C    16.1337  -11.5380
            15  O5x O    16.1406   -9.8829
            16  C7a C    11.1130  -11.1208
            17  C2a C    16.8544  -11.1311
            18  C1a C    16.1303  -12.3691
            19  C2c C    10.3958  -11.5346
            20  O7a O    11.1096  -10.2932
            21  C2b C     9.6786  -11.1277
            22  C1a C    10.3958  -12.3656
            23  C1a C     9.6724  -10.3028
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1 #Down
            13   10  14 1 #Down
            14   11  15 2
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   16  19 1
            19   16  20 2
            20   19  21 2
            21   19  22 1
            22    8  12 1
            23   10  11 1
            24   21  23 1


entry: C09707
name: --- - Phaseic acid
formula: C15H20O5
kcf:
ATOM        20
            1   C1z C     6.3096   -4.1669
            2   C1z C     5.6199   -3.7669
            3   C1z C     6.3096   -4.9669
            4   C2b C     6.9992   -3.7669
            5   O1a O     6.9882   -4.5462
            6   C1x C     4.9234   -4.1669
            7   C1x C     4.9199   -3.3669
            8   C1a C     5.6130   -2.9669
            9   O2x O     5.6130   -4.5669
            10  C1x C     5.6199   -5.3669
            11  C1a C     7.0061   -5.3669
            12  C2b C     7.6924   -4.1669
            13  C5x C     4.9234   -4.9669
            14  C2c C     8.3820   -3.7669
            15  O5x O     4.2303   -5.3704
            16  C2b C     9.0751   -4.1669
            17  C1a C     8.3820   -2.9669
            18  C6a C     9.0753   -4.9919
            19  O6a O     9.7898   -5.4043
            20  O6a O     8.3609   -5.4046
BOND        21
            1     1   4 1 #Up
            2     1   5 1 #Down
            3     2   6 1
            4     2   7 1 #Down
            5     2   8 1 #Up
            6     3   9 1 #Down
            7     3  10 1
            8     3  11 1
            9     4  12 2
            10    6  13 1
            11   12  14 1
            12   13  15 2
            13   14  16 2
            14   14  17 1
            15    7   9 1
            16   10  13 1
            17   16  18 1
            18    1   2 1
            19   18  19 1
            20    1   3 1
            21   18  20 2


entry: C09708
name: --- - Phomenone
formula: C15H20O4
kcf:
ATOM        19
            1   C1z C    15.8560   -9.5451
            2   C1y C    15.1388   -9.9589
            3   O2x O    15.8595  -10.3727
            4   C5x C    15.8595   -8.7176
            5   C2c C    16.5698   -9.9555
            6   C1z C    14.4181   -9.5417
            7   C2x C    15.1422   -8.2969
            8   O5x O    16.5802   -8.3038
            9   C2a C    17.2871   -9.5451
            10  C1b C    16.5698  -10.7865
            11  C2y C    14.4216   -8.7107
            12  C1y C    13.7078   -9.9520
            13  C1a C    14.4112  -10.3658
            14  C1x C    13.7078   -8.2934
            15  C1y C    12.9871   -9.5417
            16  C1a C    13.7078  -10.7831
            17  C1x C    12.9871   -8.7107
            18  O1a O    12.2733   -9.9520
            19  O1a O    17.2843  -11.1990
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    6  13 1 #Up
            13   11  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   14  17 1
            17   15  18 1 #Down
            18    2   3 1
            19    7  11 2
            20   15  17 1
            21   10  19 1


entry: C09709
name: --- - Phytuberin
formula: C17H26O4
kcf:
ATOM        21
            1   C1z C    -1.0000    0.0345
            2   C1z C    -0.9966    0.8690
            3   C1z C    -1.7862   -0.2172
            4   C1x C    -0.2724   -0.3793
            5   O2x O    -0.5172   -0.6379
            6   C1x C    -1.7862    1.1207
            7   C1x C    -0.2724    1.2793
            8   C1a C    -1.0035    1.7000
            9   O2x O    -2.2690    0.4483
            10  C2x C    -1.7897   -1.0414
            11  C1a C    -2.5931   -0.4310
            12  C1y C     0.4414    0.0379
            13  C2x C    -1.0069   -1.3035
            14  C1x C     0.4414    0.8690
            15  C1d C     1.1552   -0.3724
            16  O7a O     1.8724    0.0414
            17  C1a C     1.7448   -0.9586
            18  C1a C     1.1517    0.4552
            19  C7a C     2.5897   -0.3690
            20  C1a C     3.3069    0.0483
            21  O7a O     2.5897   -1.2000
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    3  11 1 #Down
            11    4  12 1
            12    5  13 1
            13    7  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   19  20 1
            20   19  21 2
            21    6   9 1
            22   10  13 2
            23   12  14 1


entry: C09710
name: --- - Pinguisone
formula: C15H20O2
kcf:
ATOM        17
            1   C1x C    17.9757  -23.2014
            2   C1a C    18.6733  -23.6099
            3   C1y C    17.9757  -21.5544
            4   C1a C    18.6767  -21.1426
            5   C1a C    17.9757  -20.7272
            6   C8y C    17.2615  -22.7827
            7   C8y C    17.2602  -21.9664
            8   C8x C    16.4765  -21.7114
            9   C8x C    15.9964  -22.3788
            10  O2x O    16.4788  -23.0404
            11  C1z C    18.6836  -21.9664
            12  C1z C    18.6837  -22.7915
            13  C1y C    19.4697  -23.0469
            14  C1x C    19.9522  -22.3787
            15  C5x C    19.4694  -21.7107
            16  O5x O    19.7326  -20.9010
            17  C1a C    19.7331  -23.8565
BOND        19
            1    12   2 1 #Up
            2     6   7 2
            3     7   8 1
            4     8   9 2
            5     9  10 1
            6    10   6 1
            7    11   3 1
            8    11   4 1 #Up
            9     1   6 1
            10    3   7 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  11 1
            16    3   5 1 #Up
            17   15  16 2
            18   12   1 1
            19   13  17 1 #Up


entry: C09711
name: --- - Piperdial
formula: C15H22O3
kcf:
ATOM        18
            1   C2y C    11.5933  -11.0010
            2   C1y C    11.9649  -10.2642
            3   C1y C    12.7752  -10.0923
            4   C2x C    11.9422  -11.7574
            5   C1y C    12.7474  -11.9508
            6   C1y C    13.4151  -10.6194
            7   C1y C    13.4040  -11.4461
            8   C1x C    14.1870  -11.7109
            9   C1z C    14.6794  -11.0479
            10  C1x C    14.2050  -10.3717
            11  C4a C    11.4618   -9.6061
            12  O4a O    10.6398   -9.6314
            13  C4a C    10.7642  -10.9865
            14  O4a O    10.3602  -10.2608
            15  O1a O    12.9707   -9.2866
            16  C1a C    12.9200  -12.7617
            17  C1a C    15.2667  -10.4542
            18  C1a C    15.2667  -11.6333
BOND        19
            1     9  10 1
            2    10   6 1
            3     2  11 1 #Down
            4     7   5 1
            5    11  12 2
            6     2   3 1
            7     1  13 1
            8     3   6 1
            9    13  14 2
            10    1   2 1
            11    3  15 1 #Up
            12    1   4 2
            13    4   5 1
            14    5  16 1 #Up
            15    6   7 1
            16    7   8 1
            17    9  17 1
            18    8   9 1
            19    9  18 1


entry: C09712
name: --- - Polygodial
formula: C15H22O2
kcf:
ATOM        17
            1   C1z C    -0.3379    0.2310
            2   C1y C    -0.3414   -0.5966
            3   C1y C     0.3828    0.6448
            4   C1x C    -1.0552    0.6483
            5   C1a C    -0.3448    1.0621
            6   C1x C     0.3759   -1.0138
            7   C1z C    -1.0552   -1.0103
            8   C2y C     1.1000    0.2241
            9   C4a C     0.3862    1.4759
            10  C1x C    -1.7690    0.2310
            11  C2x C     1.0966   -0.6034
            12  C1x C    -1.7690   -0.5966
            13  C1a C    -0.6448   -1.7276
            14  C1a C    -1.4759   -1.7276
            15  C4a C     1.8207    0.6379
            16  O4a O     1.1000    1.8931
            17  O4a O     2.5345    0.2241
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   15  17 2
            17    8  11 2
            18   10  12 1


entry: C09714
name: --- - Rhipocephalin
formula: C21H28O6
kcf:
ATOM        27
            1   C2c C    14.9561   -7.2320
            2   C1c C    14.2389   -7.6492
            3   C2b C    15.6734   -7.6458
            4   C2b C    14.9527   -6.4044
            5   C1b C    13.5217   -7.2355
            6   O7a O    14.2424   -8.4803
            7   C2b C    16.3837   -7.2286
            8   C2b C    12.8044   -7.6527
            9   C7a C    14.9561   -8.8837
            10  O7a O    17.1010   -7.6424
            11  C2c C    12.0906   -7.2424
            12  C1a C    15.6734   -8.4699
            13  O7a O    14.9596   -9.7113
            14  C7a C    17.8182   -7.2251
            15  C2b C    11.3734   -7.6596
            16  C1a C    12.0872   -6.4113
            17  C1a C    18.5355   -7.6355
            18  O7a O    17.8182   -6.3941
            19  C2b C    10.6596   -7.2458
            20  C2b C     9.9424   -7.6630
            21  C2c C     9.2286   -7.2492
            22  C1a C     8.5113   -7.6665
            23  C1a C     9.2251   -6.4217
            24  O7a O    14.2366   -5.9949
            25  C7a C    14.2332   -5.1699
            26  C1a C    13.5170   -4.7603
            27  O7a O    14.9417   -4.7500
BOND        26
            1     2   5 1
            2     2   6 1 #Either
            3     3   7 2
            4     5   8 1
            5     6   9 1
            6     7  10 1
            7     8  11 2
            8     9  12 1
            9     9  13 2
            10   10  14 1
            11   11  15 1
            12   11  16 1
            13   14  17 1
            14   14  18 2
            15   15  19 2
            16   19  20 1
            17   20  21 2
            18   21  22 1
            19   21  23 1
            20    4  24 1
            21    1   2 1
            22   24  25 1
            23    1   3 1
            24   25  26 1
            25    1   4 2
            26   25  27 2


entry: C09715
name: --- - Rishitin
formula: C14H22O2
kcf:
ATOM        16
            1   C2y C    14.7913  -11.0193
            2   C2y C    14.7947  -10.1917
            3   C1y C    14.0809  -11.4331
            4   C1x C    15.5085  -11.4365
            5   C1x C    14.0809   -9.7745
            6   C1x C    15.5154   -9.7779
            7   C1y C    13.3602  -11.0193
            8   C1a C    14.0844  -12.2607
            9   C1y C    16.2258  -11.0262
            10  C1y C    13.3602  -10.1917
            11  C1x C    16.2292  -10.1951
            12  O1a O    12.6430  -11.4331
            13  C2c C    16.9430  -11.4400
            14  O1a O    12.6430   -9.7745
            15  C2a C    17.6637  -11.0331
            16  C1a C    16.9395  -12.2710
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1 #Up
            13   10  14 1 #Down
            14   13  15 2
            15   13  16 1
            16    7  10 1
            17    9  11 1


entry: C09716
name: --- - Roridin A
formula: C29H40O9
kcf:
ATOM        38
            1   C1z C     8.7409   -6.1056
            2   C1z C     8.0508   -6.5000
            3   C1y C     8.7444   -5.3051
            4   O2x O     8.2015   -5.4661
            5   C1x C     7.9130   -6.0915
            6   C1z C     7.3639   -6.1022
            7   C1y C     9.5339   -6.5014
            8   C1a C     8.0439   -7.2930
            9   C1x C     9.5416   -5.3051
            10  O2x O     8.0576   -4.9072
            11  C1y C     7.3674   -5.3016
            12  C1x C     6.6737   -6.4966
            13  C1x C     7.6203   -6.8250
            14  C2x C     6.6737   -4.9038
            15  C1x C     5.9835   -6.1022
            16  C2y C     5.9835   -5.3016
            17  C1a C     5.2932   -4.9038
            18  O7x O    10.2610   -6.8702
            19  C7x C    10.9561   -6.4625
            20  C2x C    11.6539   -6.8667
            21  O7x O    10.9561   -5.6583
            22  C2x C    11.6539   -7.6708
            23  C2x C    10.9561   -8.0750
            24  C2x C    10.9561   -8.8792
            25  C1y C    10.2583   -9.2792
            26  O2x O     9.5647   -8.8792
            27  C1x C     8.8669   -9.2792
            28  C1x C     8.1691   -8.8792
            29  C1y C     7.4713   -9.2792
            30  C1y C     6.7735   -8.8792
            31  C1c C    10.2583  -10.0833
            32  C1a C    10.9561  -10.4875
            33  O1a O     9.5647  -10.4875
            34  O1a O     6.0798   -9.2792
            35  C7x C     6.7735   -8.0750
            36  O7x O     6.0798   -7.6708
            37  O7x O     7.4715   -7.6701
            38  C1a C     7.4713  -10.0833
BOND        42
            1     7  18 1 #Up
            2     1   2 1
            3    18  19 1
            4     1   3 1
            5    19  20 1
            6     1   4 1 #Down
            7    19  21 2
            8     1   5 1
            9    20  22 2
            10    2   6 1
            11   22  23 1
            12    2   7 1
            13   23  24 2
            14    2   8 1 #Up
            15   24  25 1
            16    3   9 1
            17   25  26 1
            18    3  10 1
            19   26  27 1
            20    6  11 1
            21   27  28 1
            22    6  12 1
            23   28  29 1
            24    6  13 1 #Down
            25   29  30 1
            26   11  14 1
            27   25  31 1
            28   12  15 1
            29   31  32 1
            30   14  16 2
            31   31  33 1 #Up
            32   16  17 1
            33    4   5 1
            34   30  34 1 #Down
            35    7   9 1
            36   30  35 1
            37   35  37 1
            38   10  11 1
            39   35  36 2
            40   15  16 1
            41   13  37 1
            42   29  38 1 #Up


entry: C09717
name: --- - Rugosal
formula: C15H22O4
kcf:
ATOM        19
            1   C1z C    -0.3552   -0.2103
            2   C1z C    -0.5862    0.5966
            3   C1y C    -1.0448   -0.6724
            4   C1y C     0.4241   -0.5276
            5   O2x O    -0.1448    0.6000
            6   C1x C    -0.1000    1.2862
            7   C1x C    -1.4207    0.6207
            8   C1a C    -0.8069    1.4034
            9   C1x C    -1.7035   -0.1586
            10  C1c C    -1.0724   -1.5069
            11  C2x C     1.1586   -0.1207
            12  O1a O     0.4724   -1.3586
            13  O2x O     0.5172    0.5345
            14  C1y C     0.7379    1.3379
            15  C1a C    -1.8103   -1.9000
            16  C1a C    -0.3655   -1.9448
            17  C2y C     1.3000    0.7103
            18  C4a C     2.1000    0.9414
            19  O4a O     2.7000    0.3655
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 1 #Down
            12    5  13 1
            13    6  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 2
            17   17  18 1
            18   18  19 2
            19    7   9 1
            20   14  13 1 #Down
            21   14  17 1


entry: C09718
name: --- - beta-Santalene
formula: C15H24
kcf:
ATOM        15
            1   C1z C    -0.4241    0.0483
            2   C1y C    -0.9724    0.6000
            3   C2y C    -0.8138   -0.6241
            4   C1b C     0.2517    0.4379
            5   C1a C    -0.4241   -0.7276
            6   C1x C    -1.3690    1.2793
            7   C1x C    -1.9241    0.4828
            8   C1y C    -1.3690   -0.0690
            9   C2a C    -0.8172   -1.4034
            10  C1b C     0.9241    0.0483
            11  C1x C    -2.1241   -0.2690
            12  C2b C     1.5931    0.4379
            13  C2c C     2.2655    0.0483
            14  C1a C     2.9379    0.4379
            15  C1a C     2.2655   -0.7276
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    7  11 1
            11   10  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15    6   8 1
            16    8  11 1


entry: C09719
name: --- - alpha-Santalol
formula: C15H24O
kcf:
ATOM        16
            1   C1y C    10.3939   -7.3626
            2   C1z C     9.8921   -6.8533
            3   C1x C    10.0375   -7.9802
            4   C1z C     9.5289   -6.0448
            5   C1y C     9.0203   -6.9622
            6   C1y C     9.5289   -7.4708
            7   C1x C     8.8370   -7.6542
            8   C1b C    10.1750   -5.6667
            9   C1b C    10.8250   -6.0417
            10  C2b C    11.4750   -5.6667
            11  C2c C    12.1250   -6.0417
            12  C1a C    12.7750   -5.6667
            13  C1a C     8.8708   -5.6667
            14  C1b C    12.1250   -6.7958
            15  O1a O    12.7770   -7.1708
            16  C1a C    10.4708   -6.5500
BOND        18
            1     5   1 1
            2     4   8 1
            3     1   2 1
            4     8   9 1
            5     1   3 1
            6     9  10 1
            7     2   4 1
            8    10  11 2
            9     2   5 1
            10   11  12 1
            11    3   6 1
            12    4  13 1
            13    5   7 1
            14   11  14 1
            15    4   6 1
            16   14  15 1
            17    6   7 1
            18    2  16 1 #Down


entry: C09720
name: --- - beta-Santalol
formula: C15H24O
kcf:
ATOM        16
            1   C1z C    -0.6103    0.1207
            2   C1y C    -1.1621    0.6759
            3   C2y C    -1.0000   -0.5552
            4   C1b C     0.0655    0.5069
            5   C1a C    -0.6138   -0.6621
            6   C1x C    -1.5586    1.3552
            7   C1x C    -2.1172    0.5586
            8   C1y C    -1.5586    0.0000
            9   C2a C    -1.0035   -1.3379
            10  C1b C     0.7414    0.1207
            11  C1x C    -2.3172   -0.2000
            12  C2b C     1.4172    0.5069
            13  C2c C     2.0897    0.1207
            14  C1b C     2.0897   -0.6621
            15  C1a C     2.7655    0.5069
            16  O1a O     2.7690   -1.0552
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    7  11 1
            11   10  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16    6   8 1
            17    8  11 1


entry: C09721
name: --- - Sclerosporin
formula: C15H22O2
kcf:
ATOM        17
            1   C1y C    -0.1276    0.4655
            2   C1y C    -0.1310   -0.3621
            3   C2y C     0.5931    0.8759
            4   C1x C    -0.8379    0.8793
            5   C1y C     0.5862   -0.7828
            6   C2x C    -0.8379   -0.7793
            7   C2x C     1.3103    0.4586
            8   C6a C     0.5966    1.7035
            9   C1x C    -1.5586    0.4655
            10  C1x C     1.3069   -0.3690
            11  C1c C     0.5828   -1.6103
            12  C2y C    -1.5586   -0.3621
            13  O6a O     1.3172    2.1172
            14  O6a O    -0.1207    2.1241
            15  C1a C    -0.1379   -2.0207
            16  C1a C     1.3000   -2.0276
            17  C1a C    -2.2793   -0.7793
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 2
            12    8  13 1
            13    8  14 2
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17    7  10 1
            18    9  12 1


entry: C09722
name: --- - Seiricardine A
formula: C15H26O2
kcf:
ATOM        17
            1   C1x C     5.7811  -12.7779
            2   C1y C     5.7811  -11.1348
            3   C1a C     5.0638  -10.7223
            4   C1x C     6.4883  -12.3654
            5   C1z C     6.4883  -11.5473
            6   C1a C     5.7742  -10.3132
            7   C1a C     7.1953  -11.9598
            8   O1a O     7.1953  -11.1348
            9   C1y C     5.0657  -12.3638
            10  C1z C     5.0707  -11.5473
            11  C1x C     4.2944  -11.2896
            12  C1y C     3.8127  -11.9479
            13  C1y C     4.2864  -12.6079
            14  O1a O     2.9586  -11.9427
            15  C2c C     4.0182  -13.4159
            16  C1a C     4.5830  -14.0533
            17  C2a C     3.1851  -13.5906
BOND        18
            1     4   5 1
            2     9   1 1
            3    10   2 1
            4    10   3 1 #Down
            5     1   4 1
            6     9  10 1
            7    10  11 1
            8    11  12 1
            9    12  13 1
            10   13   9 1
            11    2   5 1
            12   12  14 1 #Up
            13    2   6 1 #Up
            14   13  15 1 #Down
            15    5   7 1 #Down
            16   15  16 1
            17    5   8 1 #Up
            18   15  17 2


entry: C09723
name: --- - beta-Selinene
formula: C15H24
kcf:
ATOM        15
            1   C1y C    -0.4310   -0.1897
            2   C1z C    -0.4276    0.6414
            3   C1x C     0.2862   -0.6103
            4   C2y C    -1.1448   -0.6069
            5   C1x C     0.2931    1.0483
            6   C1x C    -1.1448    1.0517
            7   C1a C    -0.4345    1.4690
            8   C1y C     1.0035   -0.1966
            9   C1x C    -1.8655   -0.1897
            10  C2a C    -1.1414   -1.4345
            11  C1x C     1.0069    0.6345
            12  C1x C    -1.8655    0.6414
            13  C2c C     1.7172   -0.6138
            14  C1a C     1.7138   -1.4448
            15  C2a C     2.4379   -0.2000
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1 #Up
            13   13  14 1
            14   13  15 2
            15    8  11 1
            16    9  12 1


entry: C09724
name: --- - 6,8-Diprenylnaringenin - Senegalensin
formula: C25H28O5
kcf:
ATOM        30
            1   C8y C     5.1359  -12.4499
            2   C8y C     5.1324  -13.2775
            3   C8y C     4.4221  -12.0361
            4   O2x O     5.8566  -12.0395
            5   C8y C     4.4221  -13.6947
            6   C5x C     5.8497  -13.6982
            7   C8y C     3.7014  -12.4499
            8   C1b C     4.4221  -11.2051
            9   C1y C     6.5738  -12.4533
            10  C8y C     3.7014  -13.2775
            11  O1a O     4.4221  -14.5223
            12  C1x C     6.5704  -13.2844
            13  O5x O     5.8462  -14.5258
            14  O1a O     2.9807  -12.0361
            15  C2b C     5.1359  -10.7913
            16  C1b C     2.9807  -13.6947
            17  C2c C     5.1359   -9.9671
            18  C2b C     2.2669  -13.2775
            19  C1a C     5.8497   -9.5533
            20  C1a C     4.4221   -9.5533
            21  C2c C     1.5497  -13.6947
            22  C1a C     0.8290  -13.2775
            23  C1a C     1.5497  -14.5258
            24  C8y C     7.2945  -12.0464
            25  C8x C     8.0049  -12.4637
            26  C8x C     7.2980  -11.2189
            27  C8x C     8.7255  -12.0533
            28  C8x C     8.0117  -10.8051
            29  C8y C     8.7290  -11.2223
            30  O1a O     9.4497  -10.8085
BOND        32
            1     3   8 1
            2     4   9 1
            3     5  10 2
            4     5  11 1
            5     6  12 1
            6     6  13 2
            7     7  14 1
            8     8  15 1
            9    10  16 1
            10   15  17 2
            11   16  18 1
            12   17  19 1
            13   17  20 1
            14   18  21 2
            15   21  22 1
            16   21  23 1
            17    7  10 1
            18    9  12 1
            19    9  24 1 #Down
            20    1   2 2
            21    1   3 1
            22    1   4 1
            23    2   5 1
            24    2   6 1
            25    3   7 2
            26   24  25 2
            27   24  26 1
            28   25  27 1
            29   26  28 2
            30   27  29 2
            31   29  30 1
            32   28  29 1


entry: C09725
name: --- - Shiromodiol diacetate
formula: C19H30O5
kcf:
ATOM        24
            1   C1a C     3.1978  -14.6105
            2   C7a C     3.9039  -14.2022
            3   O7a O     4.6100  -14.6105
            4   C1y C     4.6857  -12.4024
            5   C1y C     3.9126  -12.6086
            6   C1y C     5.1049  -11.7115
            7   C1y C     2.8845  -12.2755
            8   C1x C     5.1083  -10.9074
            9   C1z C     2.3219  -11.7046
            10  C2y C     4.4112  -10.4986
            11  C1x C     2.3219  -10.9005
            12  C2x C     3.7092  -10.9005
            13  C1a C     4.4147   -9.6945
            14  C1x C     3.0190  -10.4951
            15  O2x O     2.0196  -12.4661
            16  C1a C     1.5689  -11.3649
            17  C1c C     5.1403  -13.0481
            18  C1a C     4.7965  -13.7877
            19  C1a C     5.9538  -12.9754
            20  O7a O     3.8913  -13.4250
            21  O7a O     5.8820  -12.0204
            22  C7a C     6.5681  -11.5226
            23  C1a C     7.2667  -11.9211
            24  O7a O     6.5647  -10.7151
BOND        25
            1     9  15 1
            2    10  12 2
            3    10  13 1
            4    11  14 1
            5    12  14 1
            6     7  15 1
            7     4   5 1
            8     9  16 1 #Up
            9     4  17 1 #Up
            10    2   3 2
            11   17  18 1
            12    1   2 1
            13   17  19 1
            14    4   6 1
            15    5  20 1 #Up
            16    5   7 1
            17    6   8 1
            18    6  21 1 #Down
            19    7   9 1
            20    8  10 1
            21    9  11 1
            22   21  22 1
            23   22  23 1
            24   22  24 2
            25   20   2 1


entry: C09726
name: --- - Dracorubin
formula: C32H24O5
kcf:
ATOM        37
            1   C8y C     4.5962  -11.5967
            2   C8y C     4.5962  -12.4277
            3   C8y C     3.8824  -11.1760
            4   C8x C     5.3204  -11.1863
            5   C8y C     5.3100  -12.8346
            6   C8y C     3.8721  -12.8346
            7   C8y C     3.1617  -11.5863
            8   C8y C     3.8893  -10.3449
            9   C8y C     5.3273  -10.3587
            10  C8y C     5.3066  -13.6656
            11  O2x O     6.0307  -12.4242
            12  O2x O     3.1549  -12.4174
            13  C8x C     3.8721  -13.6656
            14  C8y C     2.4480  -11.1656
            15  O2x O     4.6135   -9.9380
            16  C8x C     3.1721   -9.9277
            17  C8y C     6.0480   -9.9518
            18  C8y C     4.5928  -14.0794
            19  C1x C     6.0238  -14.0829
            20  C1y C     6.7480  -12.8415
            21  C8y C     2.4548  -10.3346
            22  C1a C     1.7273  -11.5760
            23  C8x C     6.7617  -10.3725
            24  C8x C     6.0549   -9.1242
            25  O2a O     4.5962  -14.9105
            26  C1x C     6.7445  -13.6691
            27  O5x O     1.7411   -9.9173
            28  C8x C     7.4859   -9.9656
            29  C8x C     6.7790   -8.7139
            30  C1a C     5.3135  -15.3208
            31  C8x C     7.4928   -9.1346
            32  C8y C     7.4686  -12.4311
            33  C8x C     8.1790  -12.8484
            34  C8x C     7.4686  -11.6036
            35  C8x C     8.8997  -12.4380
            36  C8x C     8.1859  -11.1898
            37  C8x C     8.9031  -11.6105
BOND        43
            1     3   7 1
            2     3   8 1
            3     4   9 2
            4     5  10 2
            5     5  11 1
            6     6  12 1
            7     6  13 1
            8     7  14 2
            9     8  15 1
            10    8  16 2
            11    9  17 1
            12   10  18 1
            13   10  19 1
            14   11  20 1
            15   14  21 1
            16   14  22 1
            17   17  23 2
            18   17  24 1
            19   18  25 1
            20   19  26 1
            21   21  27 2
            22   23  28 1
            23   24  29 2
            24   25  30 1
            25   28  31 2
            26    7  12 1
            27    9  15 1
            28   13  18 2
            29   16  21 1
            30   20  26 1
            31   29  31 1
            32   20  32 1 #Down
            33    1   2 1
            34    1   3 2
            35    1   4 1
            36    2   5 1
            37    2   6 2
            38   32  33 2
            39   32  34 1
            40   33  35 1
            41   34  36 2
            42   35  37 2
            43   36  37 1


entry: C09727
name: --- - (-)-Epicatechin
formula: C15H14O6
kcf:
ATOM        21
            1   C1y C    21.6380  -14.8589
            2   O2x O    20.4317  -14.1537
            3   C1y C    21.6321  -16.2633
            4   C8y C    19.2137  -14.8530
            5   C1x C    20.4200  -16.9510
            6   O1a O    22.8443  -16.9627
            7   C8y C    19.2079  -16.2517
            8   C8x C    18.0016  -14.1479
            9   C8y C    18.0016  -16.9510
            10  C8y C    16.7893  -14.8530
            11  C8x C    16.7893  -16.2517
            12  O1a O    18.0073  -18.3497
            13  O1a O    15.5713  -14.1479
            14  C8y C    22.8560  -14.1596
            15  C8x C    22.8560  -12.7609
            16  C8x C    24.0624  -14.8763
            17  C8x C    24.0740  -12.0732
            18  C8y C    25.2804  -14.1770
            19  C8y C    25.2861  -12.7726
            20  O1a O    26.4925  -12.0790
            21  O1a O    26.4857  -14.8780
BOND        23
            1     7   9 1
            2     8  10 2
            3     9  11 2
            4     9  12 1
            5    10  13 1
            6     5   7 1
            7    10  11 1
            8     1  14 1 #Down
            9     1   2 1
            10    1   3 1
            11    2   4 1
            12    3   5 1
            13    3   6 1 #Down
            14    4   7 2
            15    4   8 1
            16   14  15 1
            17   14  16 2
            18   15  17 2
            19   16  18 1
            20   17  19 1
            21   19  20 1
            22   18  19 2
            23   18  21 1


entry: C09728
name: --- - (+)-Epicatechin - ent-Epicatechin
formula: C15H14O6
kcf:
ATOM        21
            1   C1y C     5.4194  -12.3049
            2   O2x O     4.7056  -11.8876
            3   C1y C     5.4159  -13.1359
            4   C8y C     3.9849  -12.3014
            5   C1x C     4.6987  -13.5428
            6   O1a O     6.1332  -13.5497
            7   C8y C     3.9815  -13.1290
            8   C8x C     3.2677  -11.8842
            9   C8y C     3.2677  -13.5428
            10  C8y C     2.5504  -12.3014
            11  C8x C     2.5504  -13.1290
            12  O1a O     3.2711  -14.3704
            13  O1a O     1.8297  -11.8842
            14  C8y C     6.1401  -11.8911
            15  C8x C     6.1401  -11.0635
            16  C8x C     6.8539  -12.3152
            17  C8y C     6.8608  -10.6566
            18  C8x C     7.5746  -11.9014
            19  C8y C     7.5780  -11.0704
            20  O1a O     6.8642   -9.8324
            21  O1a O     8.2918  -10.6600
BOND        23
            1     7   9 1
            2     8  10 2
            3     9  11 2
            4     9  12 1
            5    10  13 1
            6     5   7 1
            7    10  11 1
            8     1  14 1 #Up
            9     1   2 1
            10    1   3 1
            11    2   4 1
            12    3   5 1
            13    3   6 1 #Up
            14    4   7 2
            15    4   8 1
            16   14  15 1
            17   14  16 2
            18   15  17 2
            19   16  18 1
            20   17  19 1
            21   17  20 1
            22   19  21 1
            23   18  19 2


entry: C09729
name: --- - alpha-Sinensal
formula: C15H22O
kcf:
ATOM        16
            1   C2c C     0.0034    0.0000
            2   C2b C     0.7172   -0.4138
            3   C1b C    -0.7138   -0.4172
            4   C1a C     0.0000    0.8276
            5   C1b C     1.4310    0.0034
            6   C1b C    -1.4310   -0.0034
            7   C2b C     2.1483   -0.4069
            8   C2b C    -2.1483   -0.4207
            9   C2c C     2.8655    0.0069
            10  C2c C    -2.8655   -0.0069
            11  C2b C     3.5828   -0.4034
            12  C1a C     2.8621    0.8379
            13  C4a C    -3.5828   -0.4241
            14  C1a C    -2.8655    0.8207
            15  C2a C     4.2966    0.0138
            16  O4a O    -4.2966   -0.0138
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 2
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   13  16 2


entry: C09730
name: --- - beta-Sinensal
formula: C15H22O
kcf:
ATOM        16
            1   C2c C     0.0034    0.0000
            2   C2b C     0.7172   -0.4138
            3   C1b C    -0.7138   -0.4172
            4   C1a C     0.0000    0.8276
            5   C1b C     1.4310    0.0034
            6   C1b C    -1.4310   -0.0034
            7   C1b C     2.1483   -0.4069
            8   C2b C    -2.1483   -0.4207
            9   C2c C     2.8655    0.0069
            10  C2c C    -2.8655   -0.0069
            11  C2b C     3.5828   -0.4034
            12  C2a C     2.8621    0.8379
            13  C4a C    -3.5828   -0.4241
            14  C1a C    -2.8655    0.8207
            15  C2a C     4.2966    0.0138
            16  O4a O    -4.2966   -0.0138
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   13  16 2


entry: C09731
name: --- - Epigallocatechin 3-gallate
formula: C22H18O11
kcf:
ATOM        33
            1   C1y C     5.0672  -11.0620
            2   C1y C     5.0638  -11.8895
            3   O2x O     4.3500  -10.6413
            4   C1x C     4.3431  -12.2999
            5   O7a O     5.7810  -12.3033
            6   C8y C     3.6293  -11.0551
            7   C8y C     3.6259  -11.8826
            8   C7a C     5.7776  -13.1344
            9   C8x C     2.9121  -10.6378
            10  C8y C     2.9121  -12.2964
            11  C8y C     6.4914  -13.5551
            12  O7a O     5.0569  -13.5482
            13  C8y C     2.1983  -11.0551
            14  C8x C     2.1983  -11.8826
            15  O1a O     2.9155  -13.1240
            16  C8x C     6.4879  -14.3792
            17  C8x C     7.2121  -13.1344
            18  O1a O     1.4776  -10.6378
            19  C8y C     7.2052  -14.7930
            20  C8y C     7.9259  -13.5551
            21  C8y C     7.9224  -14.3861
            22  O1a O     7.2017  -15.6240
            23  O1a O     8.6466  -13.1413
            24  O1a O     8.6397  -14.7999
            25  C8y C     5.7879  -10.6482
            26  C8x C     6.5017  -11.0689
            27  C8x C     5.7879   -9.8206
            28  C8y C     7.2224  -10.6551
            29  C8y C     6.5086   -9.4102
            30  C8y C     7.2259   -9.8240
            31  O1a O     7.9328  -11.0758
            32  O1a O     6.5121   -8.5792
            33  O1a O     7.9397   -9.4171
BOND        36
            1     7  10 1
            2     8  11 1
            3     8  12 2
            4     9  13 2
            5    10  14 2
            6    10  15 1
            7    11  16 2
            8    11  17 1
            9    13  18 1
            10   16  19 1
            11   17  20 2
            12   19  21 2
            13   19  22 1
            14   20  23 1
            15   21  24 1
            16    6   7 2
            17   13  14 1
            18   20  21 1
            19    1  25 1 #Down
            20    1   2 1
            21    1   3 1
            22    2   4 1
            23    2   5 1 #Down
            24    3   6 1
            25    4   7 1
            26    5   8 1
            27    6   9 1
            28   25  26 2
            29   25  27 1
            30   26  28 1
            31   27  29 2
            32   28  30 2
            33   28  31 1
            34   29  32 1
            35   30  33 1
            36   29  30 1


entry: C09732
name: --- - Eriocitrin - Eriodictyol 7-O-rutinoside
formula: C27H32O15
kcf:
ATOM        42
            1   O2x O    -0.6787  -12.1247
            2   C1y C    -1.3946  -12.5212
            3   C1y C    -0.7047  -13.7645
            4   C1y C    -1.4109  -13.3389
            5   O2a O     0.8775  -12.0540
            6   C8y C     6.6833  -12.8815
            7   C8y C     6.6868  -12.0615
            8   C5x C     7.3929  -13.2946
            9   C8y C     5.9806  -13.2912
            10  O2x O     7.3998  -11.6512
            11  C8x C     5.9806  -11.6477
            12  C1x C     8.1060  -12.8884
            13  O5x O     7.3894  -14.1145
            14  C8x C     5.2675  -12.8815
            15  O1a O     5.9841  -14.1111
            16  C1y C     8.1095  -12.0684
            17  C8y C     5.2675  -12.0615
            18  O2a O     4.5234  -11.6064
            19  C1y C     3.7034  -12.0650
            20  O2x O     2.9931  -11.6546
            21  C1y C     3.7034  -12.8849
            22  C1y C     2.2800  -12.0650
            23  C1y C     2.9931  -13.2946
            24  O1a O     4.4165  -13.2946
            25  C1y C     2.2800  -12.8849
            26  C1b C     1.5704  -11.6512
            27  O1a O     2.9931  -14.1145
            28  O1a O     1.5704  -13.2946
            29  C8y C     8.8218  -11.6593
            30  C8x C     8.8225  -10.8381
            31  C8x C     9.5329  -12.0753
            32  C8y C     9.5398  -10.4353
            33  C8x C    10.2425  -11.6650
            34  C8y C    10.2459  -10.8450
            35  O1a O     9.5432   -9.6154
            36  O1a O    10.9591  -10.4388
            37  O1a O    -2.1285  -13.7385
            38  O1a O    -0.7179  -14.5853
            39  C1y C     0.0122  -13.3636
            40  C1y C     0.0255  -12.5429
            41  O1a O     0.7157  -13.7876
            42  C1a C    -2.0975  -12.1002
BOND        46
            1     9  14 2
            2     9  15 1
            3    10  16 1
            4    11  17 2
            5    17  18 1
            6    19  18 1 #Up
            7    19  20 1
            8    19  21 1
            9    20  22 1
            10   21  23 1
            11   21  24 1 #Down
            12   22  25 1
            13   22  26 1 #Up
            14   23  27 1 #Up
            15   25  28 1 #Down
            16   12  16 1
            17   14  17 1
            18   23  25 1
            19   16  29 1 #Down
            20    6   7 2
            21    6   8 1
            22    6   9 1
            23    7  10 1
            24    7  11 1
            25    8  12 1
            26    8  13 2
            27   29  30 1
            28   29  31 2
            29   30  32 2
            30   31  33 1
            31   32  34 1
            32   32  35 1
            33   34  36 1
            34   33  34 2
            35   26   5 1
            36    1   2 1
            37    4  37 1 #Up
            38    2   4 1
            39    3  38 1 #Down
            40    3   4 1
            41    3  39 1
            42   39  40 1
            43   40   5 1 #Up
            44   39  41 1 #Down
            45   40   1 1
            46    2  42 1 #Down


entry: C09733
name: --- - Sirenin
formula: C15H24O2
kcf:
ATOM        17
            1   C1z C     0.2069    0.0621
            2   C1y C     0.9276   -0.3483
            3   C1y C     0.9276    0.4793
            4   C1b C    -0.5103   -0.3483
            5   C1a C    -0.5103    0.4759
            6   C2x C     1.6483   -0.7621
            7   C1x C     1.6483    0.8966
            8   C1b C    -1.2241    0.0724
            9   C2y C     2.3655   -0.3483
            10  C1x C     2.3655    0.4793
            11  C2b C    -1.9448   -0.3345
            12  C1b C     3.0759   -0.7552
            13  C2c C    -2.6552    0.0862
            14  O1a O     3.7931   -0.3448
            15  C1b C    -3.3759   -0.3241
            16  C1a C    -2.6483    0.9138
            17  O1a O    -4.0897    0.0966
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 2
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   15  17 1
            17    2   3 1
            18    9  10 1


entry: C09734
name: --- - Farrerol
formula: C17H16O5
kcf:
ATOM        22
            1   C8y C     4.0566  -11.8796
            2   C8y C     4.0531  -12.7107
            3   O2x O     4.7773  -11.4658
            4   C8y C     3.3428  -11.4624
            5   C5x C     4.7704  -13.1245
            6   C8y C     3.3428  -13.1210
            7   C1y C     5.4911  -11.8865
            8   C8y C     2.6221  -11.8796
            9   C1a C     3.3428  -10.6348
            10  C1x C     5.4876  -12.7176
            11  O5x O     4.7669  -13.9555
            12  C8y C     2.6221  -12.7107
            13  O1a O     3.3428  -13.9520
            14  O1a O     1.9048  -11.4624
            15  C1a C     1.9048  -13.1210
            16  C8y C     6.2117  -11.4727
            17  C8x C     6.9255  -11.8934
            18  C8x C     6.2117  -10.6451
            19  C8x C     7.6462  -11.4796
            20  C8x C     6.9324  -10.2382
            21  C8y C     7.6497  -10.6520
            22  O1a O     8.3704  -10.2417
BOND        24
            1     4   8 2
            2     4   9 1
            3     5  10 1
            4     5  11 2
            5     6  12 2
            6     6  13 1
            7     8  14 1
            8    12  15 1
            9     7  10 1
            10    8  12 1
            11    7  16 1 #Down
            12    1   2 2
            13    1   3 1
            14    1   4 1
            15    2   5 1
            16    2   6 1
            17    3   7 1
            18   16  17 2
            19   16  18 1
            20   17  19 1
            21   18  20 2
            22   19  21 2
            23   21  22 1
            24   20  21 1


entry: C09735
name: --- - Fisetinidol - 3,7,3',4'-Tetrahydroxyflavan
formula: C15H14O5
kcf:
ATOM        20
            1   C1y C     5.4180  -12.7152
            2   O2x O     4.7008  -12.2980
            3   C1y C     5.4145  -13.5462
            4   C8y C     3.9801  -12.7117
            5   C1x C     4.6939  -13.9566
            6   O1a O     6.1283  -13.9635
            7   C8y C     3.9766  -13.5393
            8   C8x C     3.2663  -12.2945
            9   C8x C     3.2663  -13.9531
            10  C8y C     2.5490  -12.7117
            11  C8x C     2.5490  -13.5393
            12  O1a O     1.8352  -12.2980
            13  C8y C     6.1387  -12.3014
            14  C8x C     6.1387  -11.4738
            15  C8x C     6.8559  -12.7221
            16  C8y C     6.8594  -11.0600
            17  C8x C     7.5766  -12.3083
            18  C8y C     7.5766  -11.4773
            19  O1a O     6.8628  -10.2359
            20  O1a O     8.2939  -11.0669
BOND        22
            1     7   9 1
            2     8  10 2
            3     9  11 2
            4    10  12 1
            5     5   7 1
            6    10  11 1
            7     1  13 1 #Down
            8     1   2 1
            9     1   3 1
            10    2   4 1
            11    3   5 1
            12    3   6 1 #Up
            13    4   7 2
            14    4   8 1
            15   13  14 1
            16   13  15 2
            17   14  16 2
            18   15  17 1
            19   16  18 1
            20   16  19 1
            21   18  20 1
            22   17  18 2


entry: C09736
name: --- - Fisetinidol-4beta-ol - Fisetinin-3,4-diol
formula: C15H14O6
kcf:
ATOM        21
            1   C1y C     5.4171  -12.3125
            2   O2x O     4.6999  -11.8918
            3   C1y C     5.4137  -13.1401
            4   C8y C     3.9826  -12.3056
            5   C1y C     4.6930  -13.5504
            6   O1a O     6.1275  -13.5573
            7   C8y C     3.9792  -13.1366
            8   C8x C     3.2654  -11.8884
            9   O1a O     4.6895  -14.3746
            10  C8x C     3.2654  -13.5470
            11  C8y C     2.5482  -12.3056
            12  C8x C     2.5482  -13.1366
            13  O1a O     1.8344  -11.8953
            14  C8y C     6.1378  -11.8987
            15  C8x C     6.1378  -11.0711
            16  C8x C     6.8551  -12.3194
            17  C8y C     6.8585  -10.6573
            18  C8x C     7.5758  -11.9056
            19  C8y C     7.5758  -11.0746
            20  O1a O     6.8620   -9.8297
            21  O1a O     8.2930  -10.6642
BOND        23
            1     5   9 1 #Up
            2     7  10 1
            3     8  11 2
            4    10  12 2
            5    11  13 1
            6     5   7 1
            7    11  12 1
            8     1  14 1 #Down
            9     1   2 1
            10    1   3 1
            11    2   4 1
            12    3   5 1
            13    3   6 1 #Up
            14    4   7 2
            15    4   8 1
            16   14  15 1
            17   14  16 2
            18   15  17 2
            19   16  18 1
            20   17  19 1
            21   17  20 1
            22   19  21 1
            23   18  19 2


entry: C09737
name: --- - Solavetivone
formula: C15H22O
kcf:
ATOM        16
            1   C1z C    16.2473  -14.5324
            2   C1x C    16.4576  -15.3290
            3   C1x C    16.9335  -14.0842
            4   C1y C    15.5335  -14.9462
            5   C2y C    16.2473  -13.7014
            6   C1y C    17.2818  -15.3704
            7   C1x C    17.5749  -14.6014
            8   C1x C    14.8128  -14.5290
            9   C1a C    15.5335  -15.7738
            10  C2x C    15.5335  -13.2876
            11  C1a C    16.9645  -13.2911
            12  C2c C    17.7301  -16.0669
            13  C5x C    14.8128  -13.7014
            14  C2a C    18.5576  -16.0255
            15  C1a C    17.3542  -16.8049
            16  O5x O    14.0956  -13.2876
BOND        17
            1     1   2 1 #Up
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    5  11 1
            11    6  12 1 #Up
            12    8  13 1
            13   12  14 2
            14   12  15 1
            15   13  16 2
            16    6   7 1
            17   10  13 1


entry: C09738
name: --- - T-2 Toxin
formula: C24H34O9
kcf:
ATOM        33
            1   C1x C     5.0254  -11.5259
            2   O2x O     5.2274  -10.9718
            3   C7a C     3.3708  -13.5083
            4   O7a O     4.1895  -13.0042
            5   C1a C     3.3708  -14.3250
            6   O7a O     2.6647  -13.1000
            7   O7a O     7.4625  -12.3542
            8   C7a C     8.2769  -11.9166
            9   C1a C     8.9706  -12.3167
            10  O7a O     8.2769  -11.1125
            11  C1z C     5.9565  -11.5359
            12  C1z C     5.2704  -11.9269
            13  C1y C     5.9599  -10.7506
            14  C1z C     4.5912  -11.5324
            15  C1y C     6.7334  -11.9151
            16  C1a C     5.2635  -12.7129
            17  C1y C     6.7453  -10.7472
            18  O2x O     5.2773  -10.3527
            19  C1y C     4.5946  -10.7437
            20  C1x C     3.9121  -11.9235
            21  C1b C     4.5843  -12.3185
            22  O1a O     7.3045  -10.1956
            23  C2x C     3.9121  -10.3492
            24  C1y C     3.2294  -11.5324
            25  C2y C     3.2294  -10.7437
            26  O7a O     2.5392  -11.9235
            27  C1a C     2.5392  -10.3492
            28  C7a C     1.8642  -11.5359
            29  C1b C     1.1851  -11.9269
            30  O7a O     1.8608  -10.7472
            31  C1c C     0.4948  -11.5393
            32  C1a C    -0.1802  -11.9304
            33  C1a C     0.4948  -10.7506
BOND        36
            1     3   4 1
            2     3   5 1
            3     1   2 1
            4     3   6 2
            5     8  10 2
            6     7   8 1
            7     8   9 1
            8    11  12 1
            9    11  13 1
            10   11   2 1 #Down
            11   12  14 1
            12   12  15 1
            13   12  16 1 #Up
            14   13  17 1
            15   13  18 1
            16   14  19 1
            17   14  20 1
            18   14  21 1 #Down
            19   17  22 1 #Down
            20   19  23 1
            21   20  24 1
            22   21   4 1
            23   23  25 2
            24   24  26 1 #Down
            25   25  27 1
            26   26  28 1
            27   28  29 1
            28   28  30 2
            29   29  31 1
            30   31  32 1
            31   31  33 1
            32   15  17 1
            33   18  19 1
            34   24  25 1
            35   15   7 1 #Up
            36   11   1 1


entry: C09739
name: --- - Tetradymol
formula: C15H22O2
kcf:
ATOM        17
            1   C1x C    10.2936   -9.8720
            2   C1z C     9.5805   -9.4602
            3   C1z C     9.5839   -8.6359
            4   C1y C     8.8776   -9.8685
            5   C1a C     9.5736  -10.2810
            6   C1x C    10.3005   -8.2234
            7   C1x C     8.8776   -8.2199
            8   O1a O     9.5770   -7.8116
            9   C1x C     8.1568   -9.4602
            10  C1a C     8.8776  -10.6997
            11  C1x C     8.1568   -8.6359
            12  C8y C    11.0180   -8.6428
            13  C8y C    11.0213   -9.4673
            14  C8y C    11.8033   -9.7167
            15  C8x C    12.2854   -9.0479
            16  O2x O    11.7979   -8.3830
            17  C1a C    12.0699  -10.5210
BOND        19
            1     3   6 1
            2     3   7 1
            3     3   8 1 #Up
            4     4   9 1
            5     4  10 1 #Up
            6     7  11 1
            7    12   6 1
            8     9  11 1
            9     1   2 1
            10    1  13 1
            11    2   3 1
            12    2   4 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  12 1
            18    2   5 1 #Up
            19   14  17 1


entry: C09740
name: --- - Thujopsene
formula: C15H24
kcf:
ATOM        15
            1   C1z C    -0.0414   -0.1483
            2   C1y C     0.6793   -0.5655
            3   C1z C    -0.0345    0.6862
            4   C1x C    -0.0345   -0.9793
            5   C1z C    -0.7448   -0.5621
            6   C2y C     1.4000   -0.1517
            7   C1x C     0.6862    1.0931
            8   C1x C    -0.7448    1.0966
            9   C1a C    -0.0414    1.5138
            10  C1x C    -1.4655   -0.1448
            11  C1a C    -0.5379   -1.3621
            12  C1a C    -1.1724   -1.2724
            13  C2x C     1.4034    0.6793
            14  C1a C     2.1172   -0.5690
            15  C1x C    -1.4655    0.6862
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    8  15 1
            15    2   4 1 #Down
            16    7  13 1
            17   10  15 1


entry: C09741
name: --- - Trichodermin
formula: C17H24O4
kcf:
ATOM        21
            1   C1x C     3.7292  -12.3875
            2   O2x O     4.1853  -11.7958
            3   O7a O     6.1208  -13.2083
            4   C7a C     6.8853  -12.7625
            5   C1a C     7.5748  -13.1625
            6   O7a O     6.8853  -11.9708
            7   C1z C     4.6246  -12.4082
            8   C1z C     3.9455  -12.7922
            9   C1y C     4.6280  -11.6305
            10  C1z C     3.2739  -12.4055
            11  C1y C     5.3955  -12.8047
            12  C1a C     3.9386  -13.5589
            13  C1x C     5.4030  -11.6270
            14  O2x O     3.9524  -11.2394
            15  C1y C     3.2774  -11.6236
            16  C1x C     2.6126  -12.7888
            17  C1a C     3.2705  -13.1722
            18  C2x C     2.6126  -11.2360
            19  C1x C     1.9334  -12.4055
            20  C2y C     1.9334  -11.6236
            21  C1a C     1.2626  -11.2360
BOND        24
            1     1   2 1
            2     4   6 2
            3     4   5 1
            4     3   4 1
            5     7   8 1
            6     7   9 1
            7     7   2 1 #Down
            8     8  10 1
            9     8  11 1
            10    8  12 1 #Up
            11    9  13 1
            12    9  14 1
            13   10  15 1
            14   10  16 1
            15   10  17 1 #Down
            16   15  18 1
            17   16  19 1
            18   18  20 2
            19   20  21 1
            20   11  13 1
            21   14  15 1
            22   19  20 1
            23   11   3 1 #Up
            24    7   1 1


entry: C09742
name: --- - Trichothecin
formula: C19H24O5
kcf:
ATOM        24
            1   C1x C     2.9958  -12.3833
            2   O2x O     3.4936  -11.8542
            3   O7a O     5.4417  -13.2833
            4   C7a C     6.2562  -12.8500
            5   C2b C     6.9456  -13.2458
            6   O7a O     6.2562  -12.0458
            7   C2b C     7.6289  -13.2500
            8   C1a C     8.2221  -12.8048
            9   C1z C     4.0151  -12.4058
            10  C1z C     3.3366  -12.7969
            11  C1y C     4.0185  -11.6281
            12  C1z C     2.6651  -12.4024
            13  C1y C     4.7970  -12.8059
            14  C1a C     3.3297  -13.5711
            15  C1x C     4.7962  -11.6247
            16  O2x O     3.3435  -11.2296
            17  C1y C     2.6685  -11.6212
            18  C1x C     1.9894  -12.7934
            19  C1a C     2.6582  -13.1767
            20  C2x C     1.9894  -11.2262
            21  C5x C     1.3151  -12.4024
            22  C2y C     1.3151  -11.6212
            23  O5x O     0.6393  -12.7934
            24  C1a C     0.6393  -11.2262
BOND        27
            1     1   2 1
            2     5   7 2
            3     4   5 1
            4     7   8 1
            5     3   4 1
            6     4   6 2
            7     9  10 1
            8     9  11 1
            9     9   2 1 #Down
            10   10  12 1
            11   10  13 1
            12   10  14 1 #Up
            13   11  15 1
            14   11  16 1
            15   12  17 1
            16   12  18 1
            17   12  19 1 #Down
            18   17  20 1
            19   18  21 1
            20   20  22 2
            21   21  23 2
            22   22  24 1
            23   13  15 1
            24   16  17 1
            25   21  22 1
            26   13   3 1 #Up
            27    9   1 1


entry: C09743
name: --- - Valerenic acid
formula: C15H22O2
kcf:
ATOM        17
            1   C1y C     5.0456  -12.3755
            2   C1x C     5.7568  -11.9699
            3   C2b C     5.0456  -13.2047
            4   C1y C     5.0456  -10.7276
            5   C1x C     5.7568  -11.1408
            6   C2c C     5.7568  -13.6111
            7   C1a C     5.0456   -9.9018
            8   C6a C     6.4714  -13.1978
            9   C1a C     5.7602  -14.4367
            10  O6a O     6.4680  -12.3686
            11  O6a O     7.1861  -13.6077
            12  C2y C     4.3281  -11.9661
            13  C1y C     4.3309  -11.1408
            14  C1x C     3.5453  -10.8796
            15  C1x C     3.0585  -11.5471
            16  C2y C     3.5409  -12.2179
            17  C1a C     3.2749  -13.0308
BOND        18
            1     3   6 2
            2     4   7 1 #Down
            3     6   8 1
            4     6   9 1
            5     8  10 1
            6     8  11 2
            7     4   5 1
            8    12   1 1
            9     1   2 1
            10    1   3 1 #Up
            11   13   4 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  12 2
            17    2   5 1
            18   16  17 1


entry: C09744
name: --- - alpha-Vetivone
formula: C15H22O
kcf:
ATOM        16
            1   C1z C    -0.2724   -0.1034
            2   C2y C    -0.2690    0.7276
            3   C1x C     0.4448   -0.5172
            4   C1y C    -0.9828   -0.5172
            5   C1a C    -0.2793   -0.9276
            6   C2x C    -0.9828    1.1414
            7   C1x C     0.4517    1.1414
            8   C2y C     1.1655   -0.1103
            9   C1x C    -1.7000   -0.1034
            10  C1a C    -0.9828   -1.3448
            11  C5x C    -1.7000    0.7276
            12  C1x C     1.1690    0.7207
            13  C2c C     1.8793   -0.5207
            14  O5x O    -2.4172    1.1448
            15  C1a C     2.5966   -0.1069
            16  C1a C     1.8793   -1.3483
BOND        17
            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     4   9 1
            9     4  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13   11  14 2
            14   13  15 1
            15   13  16 1
            16    8  12 1
            17    9  11 1


entry: C09745
name: --- - beta-Vetivone
formula: C15H22O
kcf:
ATOM        16
            1   C1z C    -0.1069    0.1759
            2   C1x C     0.1034   -0.6207
            3   C1x C     0.5793    0.6241
            4   C1y C    -0.8207   -0.2379
            5   C2y C    -0.1069    1.0069
            6   C2y C     0.9276   -0.6621
            7   C1x C     1.2207    0.1069
            8   C1x C    -1.5414    0.1793
            9   C1a C    -0.8207   -1.0655
            10  C2x C    -0.8207    1.4207
            11  C1a C     0.6103    1.4172
            12  C2c C     1.3759   -1.3586
            13  C5x C    -1.5414    1.0069
            14  C1a C     1.0000   -2.0966
            15  C1a C     2.2034   -1.3172
            16  O5x O    -2.2586    1.4207
BOND        17
            1     1   2 1 #Down
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 2
            16    6   7 1
            17   10  13 1


entry: C09746
name: --- - Verrucarin A - Muconomycin A
formula: C27H34O9
kcf:
ATOM        36
            1   C1z C     4.6867  -10.9307
            2   C1z C     4.0049  -11.3250
            3   C1y C     4.6902  -10.1343
            4   O2x O     4.0640  -10.3662
            5   C1z C     3.3181  -10.9273
            6   C1y C     5.4756  -11.3264
            7   C1a C     3.9980  -12.1139
            8   C1x C     5.4833  -10.1343
            9   O2x O     4.0117   -9.7406
            10  C1y C     3.3216  -10.1308
            11  C1x C     2.6320  -11.3216
            12  C1x C     3.5745  -11.6459
            13  C2x C     2.6320   -9.7372
            14  C1x C     1.9460  -10.9273
            15  C2y C     1.9460  -10.1308
            16  O7x O     6.1985  -11.6911
            17  C7x C     6.8936  -11.2875
            18  C2x C     7.5872  -11.6876
            19  O7x O     6.8936  -10.4876
            20  C2x C     7.5872  -12.4875
            21  C2x C     6.8936  -12.8918
            22  C2x C     6.8936  -13.6917
            23  C7x C     6.1958  -14.0876
            24  O7x O     5.5064  -13.6917
            25  C1x C     4.8169  -14.0876
            26  C1x C     4.1191  -13.6917
            27  C1y C     3.4255  -14.0876
            28  C1y C     2.7318  -13.6917
            29  O1a O     2.0381  -14.0876
            30  C7x C     2.7318  -12.8918
            31  O7x O     2.0381  -12.4875
            32  O7x O     3.4257  -12.4868
            33  C1a C     3.4255  -14.8875
            34  C1a C     1.2541   -9.7334
            35  O7x O     6.1948  -14.9042
            36  C1x C     3.6908  -10.9424
BOND        40
            1     6  16 1 #Up
            2     1   2 1
            3    16  17 1
            4     1   3 1
            5    17  18 1
            6     1   4 1 #Down
            7    17  19 2
            8    18  20 2
            9     2   5 1
            10   20  21 1
            11    2   6 1
            12   21  22 2
            13    2   7 1 #Up
            14   22  23 1
            15    3   8 1
            16   23  24 1
            17    3   9 1
            18   24  25 1
            19    5  10 1
            20   25  26 1
            21    5  11 1
            22   26  27 1
            23    5  12 1 #Down
            24   27  28 1
            25   10  13 1
            26   11  14 1
            27   13  15 2
            28   15  34 1
            29   28  29 1 #Down
            30    6   8 1
            31   28  30 1
            32   30  32 1
            33    9  10 1
            34   30  31 2
            35   14  15 1
            36   12  32 1
            37   27  33 1 #Up
            38   23  35 2
            39    1  36 1
            40    4  36 1


entry: C09747
name: --- - Vomitoxin - Deoxynivalenol
formula: C15H20O6
kcf:
ATOM        21
            1   C1x C     4.5168  -12.2196
            2   O2x O     4.8521  -11.5987
            3   C1z C     5.4473  -12.2078
            4   C1z C     4.7722  -12.5918
            5   C1y C     5.4508  -11.4224
            6   C1z C     4.0992  -12.2009
            7   C1x C     6.2473  -12.5960
            8   C1a C     4.7653  -13.3668
            9   O2x O     4.7791  -11.0274
            10  C1y C     6.2292  -11.4224
            11  C1y C     4.1027  -11.4155
            12  C1y C     3.4269  -12.5884
            13  C1b C     4.3056  -13.0009
            14  O1a O     6.7857  -10.8659
            15  C2x C     3.4269  -11.0239
            16  C5x C     2.7520  -12.2009
            17  O1a O     2.8643  -13.1406
            18  O1a O     3.9431  -13.6065
            19  C2y C     2.7520  -11.4155
            20  O5x O     2.0721  -12.5884
            21  C1a C     2.0721  -11.0239
BOND        24
            1     1   2 1
            2     3   4 1
            3     3   5 1
            4     3   2 1 #Down
            5     4   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    6  13 1 #Down
            13   10  14 1 #Down
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 2
            19   16  20 2
            20   19  21 1
            21    7  10 1
            22    9  11 1
            23   16  19 1
            24    3   1 1


entry: C09748
name: --- - Warburganal
formula: C15H22O3
kcf:
ATOM        18
            1   C1z C    12.9250   -8.1906
            2   C1z C    13.6457   -7.7768
            3   C1y C    12.9216   -9.0217
            4   C1x C    12.2078   -7.7734
            5   C1a C    12.9181   -7.3630
            6   C2y C    14.3629   -8.1975
            7   C4a C    14.2284   -7.1872
            8   O1a O    13.6388   -6.9458
            9   C1z C    12.2078   -9.4320
            10  C1x C    13.6388   -9.4355
            11  C1x C    11.4905   -8.1906
            12  C2x C    14.3595   -9.0251
            13  C4a C    15.0802   -7.7837
            14  O4a O    14.2250   -6.3561
            15  C1x C    11.4905   -9.0217
            16  C1a C    12.6181  -10.1493
            17  C1a C    11.7871  -10.1493
            18  O4a O    15.7974   -8.2044
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 2
            14    9  15 1
            15    9  16 1
            16    9  17 1
            17   13  18 2
            18   10  12 1
            19   11  15 1


entry: C09749
name: --- - alpha-Ylangene
formula: C15H24
kcf:
ATOM        15
            1   C1y C     5.8552   -7.6868
            2   C1y C     5.6483   -7.0620
            3   C1z C     5.1538   -6.6784
            4   C2y C     6.6636   -7.6937
            5   C1y C     5.8655   -6.2847
            6   C1y C     4.7427   -7.0418
            7   C1x C     4.4120   -6.6383
            8   C1a C     5.1503   -5.8667
            9   C2x C     7.0780   -6.9999
            10  C1a C     7.0677   -8.4020
            11  C1x C     6.6808   -6.2916
            12  C1x C     4.0877   -7.4265
            13  C1c C     4.7358   -7.8537
            14  C1a C     4.0317   -8.2578
            15  C1a C     5.4407   -8.2681
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   13  14 1
            14   13  15 1
            15    3   5 1
            16    7  12 1
            17    9  11 1


entry: C09750
name: --- - Zingiberene
formula: C15H24
kcf:
ATOM        15
            1   C1y C     0.8586   -0.0034
            2   C1c C     0.1414    0.4138
            3   C1x C     1.5759    0.4138
            4   C2x C     0.8586   -0.8345
            5   C1b C    -0.5724    0.0000
            6   C1a C     0.1379    1.2414
            7   C2x C     2.2931   -0.0034
            8   C2x C     1.5759   -1.2448
            9   C1b C    -1.2897    0.4172
            10  C2y C     2.2931   -0.8345
            11  C2b C    -2.0069    0.0034
            12  C1a C     3.0138   -1.2448
            13  C2c C    -2.7207    0.4207
            14  C1a C    -3.4379    0.0069
            15  C1a C    -2.7207    1.2483
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 2
            13   13  14 1
            14   13  15 1
            15    8  10 1


entry: C09751
name: --- - Garbanzol - 3,7,4'-Trihydroxyflavanone
formula: C15H12O5
kcf:
ATOM        20
            1   C1y C     5.4165  -11.8876
            2   O2x O     4.7061  -11.4669
            3   C1y C     5.4130  -12.7186
            4   C8y C     3.9855  -11.8807
            5   C5x C     4.6958  -13.1255
            6   O1a O     6.1303  -13.1324
            7   C8y C     3.9820  -12.7117
            8   C8x C     3.2682  -11.4669
            9   O5x O     4.6924  -13.9566
            10  C8x C     3.2682  -13.1221
            11  C8y C     2.5475  -11.8807
            12  C8x C     2.5475  -12.7117
            13  O1a O     1.8303  -11.4635
            14  C8y C     6.1372  -11.4738
            15  C8x C     6.8510  -11.8945
            16  C8x C     6.1406  -10.6462
            17  C8x C     7.5717  -11.4842
            18  C8x C     6.8579  -10.2393
            19  C8y C     7.5751  -10.6531
            20  O1a O     8.2958  -10.2428
BOND        22
            1     4   8 1
            2     5   9 2
            3     7  10 1
            4     8  11 2
            5    10  12 2
            6    11  13 1
            7     5   7 1
            8    11  12 1
            9     1  14 1 #Down
            10    1   2 1
            11    1   3 1
            12    2   4 1
            13    3   5 1
            14    3   6 1 #Up
            15    4   7 2
            16   14  15 2
            17   14  16 1
            18   15  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   18  19 1


entry: C09752
name: --- - Glabranin
formula: C20H20O4
kcf:
ATOM        24
            1   C8y C     4.5133  -13.3398
            2   C8y C     4.5167  -12.5122
            3   C5x C     5.2305  -13.7570
            4   C8y C     3.7995  -13.7536
            5   C8y C     3.7995  -12.0949
            6   O2x O     5.2374  -12.0984
            7   C1x C     5.9512  -13.3467
            8   O5x O     5.2270  -14.5811
            9   C8x C     3.0857  -13.3398
            10  O1a O     3.8029  -14.5777
            11  C8y C     3.0857  -12.5122
            12  C1b C     3.7995  -11.2708
            13  C1y C     5.9546  -12.5191
            14  O1a O     2.3684  -12.1018
            15  C2b C     4.5167  -10.8570
            16  C2c C     4.5167  -10.0329
            17  C1a C     5.2305   -9.6191
            18  C1a C     3.7995   -9.6191
            19  C8y C     6.6753  -12.1053
            20  C8x C     7.3926  -12.5225
            21  C8x C     6.6753  -11.2777
            22  C8x C     8.1133  -12.1087
            23  C8x C     7.3960  -10.8639
            24  C8x C     8.1133  -11.2811
BOND        26
            1     3   7 1
            2     3   8 2
            3     4   9 2
            4     4  10 1
            5     5  11 2
            6     5  12 1
            7     6  13 1
            8    11  14 1
            9    12  15 1
            10   15  16 2
            11   16  17 1
            12   16  18 1
            13    7  13 1
            14    9  11 1
            15   13  19 1 #Down
            16    1   2 2
            17    1   3 1
            18    1   4 1
            19    2   5 1
            20    2   6 1
            21   19  20 2
            22   19  21 1
            23   20  22 1
            24   21  23 2
            25   22  24 2
            26   23  24 1


entry: C09753
name: --- - Glepidotin B
formula: C20H20O5
kcf:
ATOM        25
            1   C8y C     4.5212  -12.5092
            2   C8y C     4.5178  -13.3368
            3   C8y C     3.8040  -12.0954
            4   O2x O     5.2419  -12.0988
            5   C5x C     5.2350  -13.7574
            6   C8y C     3.8040  -13.7540
            7   C8y C     3.0833  -12.5092
            8   C1b C     3.8074  -11.2678
            9   C1y C     5.9592  -12.5161
            10  C1y C     5.9557  -13.3436
            11  O5x O     5.2316  -14.5885
            12  C8x C     3.0833  -13.3368
            13  O1a O     3.8074  -14.5850
            14  O1a O     2.3695  -12.0954
            15  C2b C     4.5247  -10.8505
            16  O1a O     6.6730  -13.7643
            17  C2c C     4.5281  -10.0230
            18  C1a C     5.2454   -9.6126
            19  C1a C     3.8074   -9.6092
            20  C8y C     6.6799  -12.1057
            21  C8x C     7.3936  -12.5230
            22  C8x C     6.6799  -11.2781
            23  C8x C     8.1109  -12.1126
            24  C8x C     7.4005  -10.8643
            25  C8x C     8.1143  -11.2850
BOND        27
            1     3   7 2
            2     3   8 1
            3     4   9 1
            4     5  10 1
            5     5  11 2
            6     6  12 2
            7     6  13 1
            8     7  14 1
            9     8  15 1
            10   10  16 1 #Up
            11   15  17 2
            12   17  18 1
            13   17  19 1
            14    7  12 1
            15    9  10 1
            16    9  20 1 #Down
            17    1   2 2
            18    1   3 1
            19    1   4 1
            20    2   5 1
            21    2   6 1
            22   20  21 2
            23   20  22 1
            24   21  23 1
            25   22  24 2
            26   23  25 2
            27   24  25 1


entry: C09754
name: --- - Glycyphyllin - Phloretin 2'-O-rhamnoside
formula: C21H24O9
kcf:
ATOM        30
            1   C8y C     4.8344  -11.4499
            2   C8y C     4.1206  -11.8568
            3   C5a C     5.5482  -11.8568
            4   C8y C     4.8344  -10.6223
            5   O2a O     4.1240  -12.6740
            6   C8x C     3.4068  -11.4499
            7   C1b C     6.2585  -11.4499
            8   O5a O     5.5482  -12.6775
            9   C8x C     4.1206  -10.2085
            10  O1a O     5.5482  -10.2085
            11  C1y C     3.2999  -13.1568
            12  C8y C     3.4068  -10.6223
            13  C1b C     6.2585  -10.6292
            14  C1y C     3.2999  -13.9775
            15  O2x O     2.5930  -12.7430
            16  O1a O     2.6964  -10.2120
            17  C8y C     6.9689  -10.2154
            18  C1y C     2.5930  -14.3878
            19  O1a O     4.0102  -14.3844
            20  C1y C     1.8792  -13.1568
            21  C8x C     7.6792  -10.6292
            22  C8x C     6.9689   -9.3982
            23  C1y C     1.8792  -13.9775
            24  O1a O     2.5930  -15.2085
            25  C1a C     1.1723  -12.7430
            26  C8x C     8.3895  -10.2189
            27  C8x C     7.6792   -8.9878
            28  O1a O     1.1723  -14.3878
            29  C8y C     8.3895   -9.3982
            30  O1a O     9.0999   -8.9878
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10   11   5 1 #Up
            11    6  12 1
            12    7  13 1
            13   11  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   17  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Down
            24   20  25 1 #Down
            25   21  26 1
            26   22  27 2
            27   23  28 1 #Up
            28   26  29 2
            29   29  30 1
            30    9  12 2
            31   20  23 1
            32   27  29 1


entry: C09755
name: --- - Hesperidin - Hesperetin 7-O-rutinoside - Ciratin
formula: C28H34O15
kcf:
ATOM        43
            1   C1y C    27.0200  -15.9600
            2   C1y C    27.0200  -17.3600
            3   C1y C    28.2100  -18.0600
            4   C1y C    29.4700  -17.3600
            5   C1y C    29.4700  -15.9600
            6   O2x O    28.2100  -15.2600
            7   O1a O    30.6600  -18.0600
            8   C8x C    31.8500  -17.3600
            9   C8y C    31.8500  -15.9600
            10  O2a O    30.6600  -15.2600
            11  C8y C    33.1100  -18.0600
            12  C8y C    34.3000  -17.3600
            13  C8y C    34.3000  -15.9600
            14  C8x C    33.1100  -15.2600
            15  C5x C    35.4900  -18.0600
            16  C1x C    36.7500  -17.3600
            17  C1y C    36.7500  -15.9600
            18  O2x O    35.4900  -15.2600
            19  O5x O    35.4900  -19.4600
            20  O1a O    33.1100  -19.4600
            21  C1b C    25.8300  -15.2600
            22  C8y C    37.9400  -15.2600
            23  O1a O    25.8300  -18.0600
            24  O1a O    28.2100  -19.4600
            25  O2a O    24.6400  -15.9600
            26  C1y C    23.4500  -15.2600
            27  O2x O    23.4500  -13.8600
            28  C1y C    22.1900  -13.1600
            29  C1y C    21.0000  -13.8600
            30  C1y C    21.0000  -15.2600
            31  C1y C    22.1900  -15.9600
            32  C8x C    39.2000  -15.9600
            33  C8x C    40.3900  -15.2600
            34  C8y C    40.3900  -13.8600
            35  C8y C    39.2000  -13.1600
            36  C8x C    37.9400  -13.8600
            37  O1a O    39.2000  -11.7600
            38  O2a O    41.5800  -13.1600
            39  C1a C    42.8400  -13.8600
            40  O1a O    19.8100  -15.9600
            41  O1a O    22.1900  -17.3600
            42  C1a C    22.1900  -11.7600
            43  O1a O    19.8100  -13.1600
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     8   9 1
            8     9  10 1
            9     5  10 1 #Up
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   15  19 2
            21   11  20 1
            22    1  21 1 #Up
            23   17  22 1 #Down
            24    4   7 1 #Down
            25    2  23 1 #Down
            26    3  24 1 #Up
            27   21  25 1
            28   26  25 1 #Up
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   22  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   22  36 1
            41   35  37 1
            42   34  38 1
            43   38  39 1
            44   30  40 1 #Down
            45   31  41 1 #Down
            46   28  42 1 #Down
            47   29  43 1 #Up


entry: C09756
name: --- - Homoeriodictyol - Eriodictyol 3'-methyl ether
formula: C16H14O6
kcf:
ATOM        22
            1   C8y C     3.9824  -12.5001
            2   C8y C     3.9790  -13.3311
            3   O2x O     4.7031  -12.0932
            4   C8x C     3.2686  -12.0898
            5   C5x C     4.6962  -13.7484
            6   C8y C     3.2686  -13.7484
            7   C1y C     5.4169  -12.5070
            8   C8y C     2.5480  -12.5001
            9   C1x C     5.4135  -13.3380
            10  O5x O     4.6928  -14.5794
            11  C8x C     2.5480  -13.3311
            12  O1a O     3.2686  -14.5760
            13  O1a O     1.8273  -12.0898
            14  C8y C     6.1376  -12.0967
            15  C8x C     6.1376  -11.2691
            16  C8x C     6.8514  -12.5139
            17  C8y C     6.8583  -10.8553
            18  C8x C     7.5721  -12.1070
            19  C8y C     7.5755  -11.2760
            20  O2a O     6.8618  -10.0277
            21  O1a O     8.2962  -10.8622
            22  C1a C     7.5824   -9.6174
BOND        24
            1     5  10 2
            2     6  11 2
            3     6  12 1
            4     8  13 1
            5     7   9 1
            6     8  11 1
            7     7  14 1 #Down
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    2   5 1
            12    2   6 1
            13    3   7 1
            14    4   8 2
            15    5   9 1
            16   14  15 1
            17   14  16 2
            18   15  17 2
            19   16  18 1
            20   17  19 1
            21   17  20 1
            22   19  21 1
            23   20  22 1
            24   18  19 2


entry: C09757
name: --- - 7-Hydroxyflavan
formula: C15H14O2
kcf:
ATOM        17
            1   C8y C     4.5186  -12.3648
            2   C8y C     4.5152  -13.1924
            3   O2x O     5.2393  -11.9510
            4   C8x C     3.8014  -11.9475
            5   C1x C     5.2324  -13.6096
            6   C8x C     3.8014  -13.6061
            7   C1y C     5.9566  -12.3717
            8   C8y C     3.0876  -12.3648
            9   C1x C     5.9531  -13.1992
            10  C8x C     3.0876  -13.1924
            11  O1a O     2.3704  -11.9544
            12  C8y C     6.6773  -11.9579
            13  C8x C     7.3945  -12.3751
            14  C8x C     6.6773  -11.1268
            15  C8x C     8.1117  -11.9613
            16  C8x C     7.3980  -10.7165
            17  C8x C     8.1152  -11.1337
BOND        19
            1     3   7 1
            2     4   8 2
            3     5   9 1
            4     6  10 2
            5     8  11 1
            6     7   9 1
            7     8  10 1
            8     7  12 1 #Down
            9     1   2 2
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13    2   6 1
            14   12  13 2
            15   12  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   16  17 1


entry: C09758
name: --- - Isochamaejasmin - 3,3''-Binaringenin
formula: C30H22O10
kcf:
ATOM        40
            1   C1y C     5.6054  -12.4959
            2   C1y C     4.5246  -11.6986
            3   C1y C     5.6054  -13.3241
            4   C5x C     6.3233  -12.0821
            5   C1y C     4.5280  -10.8668
            6   C5x C     3.8032  -12.1097
            7   O2x O     6.3233  -13.7421
            8   C8y C     7.0371  -12.4959
            9   O5x O     6.3336  -11.3331
            10  O2x O     3.8101  -10.4530
            11  C8y C     3.0894  -11.6917
            12  O5x O     3.7998  -12.7690
            13  C8y C     7.0336  -13.3241
            14  C8y C     7.7620  -12.0856
            15  C8y C     3.0929  -10.8634
            16  C8y C     2.3783  -12.1097
            17  C8x C     7.7482  -13.7456
            18  C8x C     8.4731  -12.5028
            19  O1a O     7.7758  -11.3365
            20  C8x C     2.3783  -10.4496
            21  C8x C     1.6569  -11.6917
            22  O1a O     2.3818  -12.8138
            23  C8y C     8.4696  -13.3310
            24  C8y C     1.6569  -10.8634
            25  O1a O     9.1875  -13.7490
            26  O1a O     0.9390  -10.4496
            27  C8y C     5.2478  -10.4564
            28  C8x C     5.9640  -10.8772
            29  C8x C     5.2495   -9.6317
            30  C8x C     6.6819  -10.4668
            31  C8x C     5.9709   -9.2171
            32  C8y C     6.6853   -9.6386
            33  O1a O     7.4068   -9.2240
            34  C8y C     4.8864  -13.7402
            35  C8x C     4.1694  -13.3241
            36  C8x C     4.8874  -14.5705
            37  C8x C     3.4481  -13.7421
            38  C8x C     4.1694  -14.9808
            39  C8y C     3.4515  -14.5705
            40  O1a O     2.7301  -14.9808
BOND        45
            1    10  15 1
            2    11  16 1
            3    13  17 1
            4    14  18 2
            5    14  19 1
            6    15  20 1
            7    16  21 2
            8    16  22 1
            9    17  23 2
            10   20  24 2
            11   23  25 1
            12   24  26 1
            13    8  13 2
            14   11  15 2
            15   18  23 1
            16   21  24 1
            17    5  27 1 #Down
            18    1   2 1
            19    1   3 1
            20    1   4 1
            21    2   5 1
            22    2   6 1
            23   27  28 2
            24   27  29 1
            25   28  30 1
            26   29  31 2
            27   30  32 2
            28   32  33 1
            29   31  32 1
            30    3   7 1
            31    4   8 1
            32    3  34 1 #Up
            33    4   9 2
            34    5  10 1
            35    6  11 1
            36    6  12 2
            37    7  13 1
            38    8  14 1
            39   34  35 2
            40   34  36 1
            41   35  37 1
            42   36  38 2
            43   37  39 2
            44   39  40 1
            45   38  39 1


entry: C09759
name: --- - Isouvaretin
formula: C23H22O5
kcf:
ATOM        28
            1   C8y C    -0.0517   -0.5310
            2   C8y C    -0.7655   -0.1207
            3   C8y C    -0.0517   -1.3621
            4   O2a O     0.6621   -0.1207
            5   C1b C    -0.7655    0.7103
            6   C8y C    -1.4862   -0.5310
            7   C8y C    -0.7655   -1.7759
            8   C5a C     0.6621   -1.7759
            9   C1a C     0.6655    0.7103
            10  C8y C    -1.4828    1.1276
            11  C8x C    -1.4862   -1.3621
            12  O1a O    -2.2069   -0.1172
            13  O1a O    -0.7655   -2.6069
            14  C1b C     1.3828   -1.3586
            15  O5a O     0.6655   -2.6069
            16  C8y C    -1.4793    1.9517
            17  C8x C    -2.2000    0.7069
            18  C1b C     1.3828   -0.5310
            19  C8x C    -2.1966    2.3655
            20  O1a O    -0.7586    2.3621
            21  C8x C    -2.9172    1.1276
            22  C8y C     2.1000   -0.1172
            23  C8x C    -2.9172    1.9552
            24  C8x C     2.8138   -0.5310
            25  C8x C     2.0931    0.7103
            26  C8x C     3.5310   -0.1172
            27  C8x C     2.8138    1.1276
            28  C8x C     3.5310    0.7103
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 2
            15   10  16 2
            16   10  17 1
            17   14  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 2
            21   18  22 1
            22   19  23 2
            23   22  24 2
            24   22  25 1
            25   24  26 1
            26   25  27 2
            27   26  28 2
            28    7  11 2
            29   21  23 1
            30   27  28 1


entry: C09760
name: --- - Kazinol A
formula: C25H30O4
kcf:
ATOM        29
            1   C1y C     4.3551  -12.8065
            2   O2x O     3.6378  -12.3858
            3   C1x C     4.3516  -13.6341
            4   C8y C     2.9171  -12.7996
            5   C1x C     3.6309  -14.0444
            6   C8y C     2.9137  -13.6306
            7   C8x C     2.2068  -12.3823
            8   C8x C     2.2068  -14.0410
            9   C8y C     1.4861  -12.7996
            10  C8x C     1.4861  -13.6306
            11  O1a O     0.7689  -12.3823
            12  C8y C     5.0758  -12.3927
            13  C8y C     5.0758  -11.5651
            14  C8x C     5.7895  -12.8134
            15  C8y C     5.7964  -11.1547
            16  C1b C     4.3585  -11.1513
            17  C8y C     6.5102  -12.3996
            18  C8y C     6.5137  -11.5720
            19  O1a O     5.7999  -10.3272
            20  C2b C     3.6413  -11.5616
            21  C1b C     7.2275  -12.8203
            22  O1a O     7.2344  -11.1616
            23  C2c C     2.9240  -11.1478
            24  C2b C     7.9447  -12.4065
            25  C1a C     2.2068  -11.5582
            26  C1a C     2.9240  -10.3168
            27  C2c C     8.6620  -12.8272
            28  C1a C     8.6585  -13.6547
            29  C1a C     9.3826  -12.4134
BOND        31
            1     3   5 1
            2     4   6 2
            3     4   7 1
            4     6   8 1
            5     7   9 2
            6     8  10 2
            7     9  11 1
            8     5   6 1
            9     9  10 1
            10    1  12 1 #Down
            11    1   2 1
            12    1   3 1
            13    2   4 1
            14   12  13 1
            15   12  14 2
            16   13  15 2
            17   13  16 1
            18   14  17 1
            19   15  18 1
            20   15  19 1
            21   16  20 1
            22   17  21 1
            23   18  22 1
            24   20  23 2
            25   21  24 1
            26   23  25 1
            27   23  26 1
            28   24  27 2
            29   27  28 1
            30   27  29 1
            31   17  18 2


entry: C09761
name: --- - Kolaflavanone
formula: C31H24O12
kcf:
ATOM        43
            1   C1y C    15.8540  -14.2483
            2   C8y C    16.9279  -15.0421
            3   C1y C    15.8574  -13.4234
            4   C5x C    15.1395  -14.6552
            5   C8y C    16.9279  -15.8669
            6   C8y C    17.6452  -14.6310
            7   O2x O    15.1464  -13.0089
            8   C8y C    14.4250  -14.2414
            9   O5x O    15.1361  -15.3111
            10  C8y C    17.6452  -16.2807
            11  O2x O    16.2134  -16.2807
            12  C8x C    18.3561  -15.0421
            13  O1a O    17.6486  -13.9268
            14  C8y C    14.4284  -13.4199
            15  C8y C    13.7181  -14.6552
            16  C5x C    17.6452  -17.1056
            17  C8y C    18.3561  -15.8669
            18  C1y C    16.2134  -17.1091
            19  C8x C    13.7181  -13.0055
            20  C8x C    13.0001  -14.2414
            21  O1a O    13.7216  -15.3559
            22  C1y C    16.9314  -17.5201
            23  O5x O    18.3596  -17.5201
            24  O1a O    19.0707  -16.2807
            25  C8y C    15.4988  -17.5236
            26  C8y C    13.0001  -13.4199
            27  O1a O    16.9314  -18.3449
            28  C8x C    14.7878  -17.1091
            29  C8x C    15.5057  -18.3484
            30  O1a O    12.2857  -13.0055
            31  C8y C    14.0767  -17.5236
            32  C8x C    14.7913  -18.7587
            33  C8y C    14.0767  -18.3484
            34  O1a O    13.3587  -17.1125
            35  O2a O    13.3622  -18.7622
            36  C1a C    12.6477  -18.3484
            37  C8y C    16.5736  -13.0139
            38  C8x C    17.2865  -13.4337
            39  C8x C    16.5754  -12.1909
            40  C8x C    18.0010  -13.0227
            41  C8x C    17.2934  -11.7806
            42  C8y C    18.0044  -12.1978
            43  O1a O    18.7224  -11.7875
BOND        48
            1     4   8 1
            2     4   9 2
            3     5  10 1
            4     5  11 1
            5     6  12 2
            6     6  13 1
            7     7  14 1
            8     8  15 1
            9    10  16 1
            10   10  17 2
            11   11  18 1
            12   14  19 1
            13   15  20 2
            14   15  21 1
            15   16  22 1
            16   16  23 2
            17   17  24 1
            18   18  25 1 #Up
            19   19  26 2
            20   22  27 1 #Down
            21   25  28 2
            22   25  29 1
            23   26  30 1
            24   28  31 1
            25   29  32 2
            26   31  33 2
            27   31  34 1
            28   33  35 1
            29   35  36 1
            30    8  14 2
            31   12  17 1
            32   18  22 1
            33   20  26 1
            34   32  33 1
            35    3  37 1 #Down
            36    1   2 1 #Up
            37    1   3 1
            38    1   4 1
            39    2   5 2
            40    2   6 1
            41    3   7 1
            42   37  38 2
            43   37  39 1
            44   38  40 1
            45   39  41 2
            46   40  42 2
            47   42  43 1
            48   41  42 1


entry: C09762
name: --- - Liquiritigenin - 7,4'-Dihydroxyflavanone
formula: C15H12O4
kcf:
ATOM        19
            1   C8y C     3.9831  -11.8837
            2   C8y C     3.9796  -12.7148
            3   O2x O     4.7038  -11.4699
            4   C8x C     3.2693  -11.4665
            5   C5x C     4.6969  -13.1286
            6   C8x C     3.2693  -13.1251
            7   C1y C     5.4176  -11.8906
            8   C8y C     2.5486  -11.8837
            9   C1x C     5.4141  -12.7182
            10  O5x O     4.6934  -13.9561
            11  C8x C     2.5486  -12.7148
            12  O1a O     1.8279  -11.4665
            13  C8y C     6.1383  -11.4768
            14  C8x C     6.8520  -11.8975
            15  C8x C     6.1383  -10.6492
            16  C8x C     7.5727  -11.4837
            17  C8x C     6.8589  -10.2389
            18  C8y C     7.5762  -10.6561
            19  O1a O     8.2969  -10.2458
BOND        21
            1     4   8 2
            2     5   9 1
            3     5  10 2
            4     6  11 2
            5     8  12 1
            6     7   9 1
            7     8  11 1
            8     7  13 1 #Down
            9     1   2 2
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13    2   6 1
            14    3   7 1
            15   13  14 2
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   16  18 2
            20   18  19 1
            21   17  18 1


entry: C09763
name: --- - Manniflavanone
formula: C30H22O13
kcf:
ATOM        43
            1   C1y C    15.8417  -13.9788
            2   C8y C    16.9500  -14.6864
            3   C1y C    15.8451  -13.1539
            4   C5x C    15.1237  -14.3899
            5   C8y C    16.9431  -15.5078
            6   C8y C    17.6569  -14.2830
            7   O2x O    15.1306  -12.7435
            8   C8y C    14.4162  -13.9753
            9   O5x O    15.1203  -15.2112
            10  C8y C    17.6465  -15.9223
            11  O2x O    16.2321  -15.9189
            12  C8x C    18.3645  -14.6968
            13  O1a O    17.6741  -13.5995
            14  C8y C    14.4196  -13.1504
            15  C8y C    13.7162  -14.3864
            16  C5x C    17.6465  -16.7403
            17  C8y C    18.3611  -15.5147
            18  C1y C    16.2321  -16.7403
            19  C8x C    13.7162  -12.7401
            20  C8x C    12.9982  -13.9753
            21  O1a O    13.7162  -15.2078
            22  C1y C    16.9431  -17.1472
            23  O5x O    18.3645  -17.1472
            24  O1a O    19.0687  -15.9327
            25  C8y C    15.5176  -17.1472
            26  C8y C    12.9982  -13.1504
            27  O1a O    16.9466  -17.9685
            28  C8x C    14.8099  -16.7369
            29  C8x C    15.5210  -17.9685
            30  O1a O    12.2905  -12.7401
            31  C8y C    14.0989  -17.1472
            32  C8x C    14.8099  -18.3796
            33  C8y C    14.0989  -17.9685
            34  O1a O    13.3878  -16.7403
            35  O1a O    13.3878  -18.3796
            36  C8y C    16.5562  -12.7504
            37  C8x C    16.5562  -11.9325
            38  C8x C    17.2638  -13.1642
            39  C8y C    17.2707  -11.5214
            40  C8x C    17.9749  -12.7573
            41  C8y C    17.9783  -11.9360
            42  O1a O    17.2741  -10.7084
            43  O1a O    18.6929  -11.5283
BOND        48
            1     4   9 2
            2     5  10 2
            3     5  11 1
            4     6  12 1
            5     6  13 1
            6     7  14 1
            7     8  15 1
            8    10  16 1
            9    10  17 1
            10   11  18 1
            11   14  19 1
            12   15  20 2
            13   15  21 1
            14   16  22 1
            15   16  23 2
            16   17  24 1
            17   18  25 1 #Up
            18   19  26 2
            19   22  27 1 #Down
            20   25  28 2
            21   25  29 1
            22   26  30 1
            23   28  31 1
            24   29  32 2
            25   31  33 2
            26   31  34 1
            27   33  35 1
            28    8  14 2
            29   12  17 2
            30   18  22 1
            31   20  26 1
            32   32  33 1
            33    3  36 1 #Down
            34    1   2 1 #Up
            35    1   3 1
            36    1   4 1
            37    2   5 1
            38    2   6 2
            39    3   7 1
            40    4   8 1
            41   36  37 1
            42   36  38 2
            43   37  39 2
            44   38  40 1
            45   39  41 1
            46   39  42 1
            47   41  43 1
            48   40  41 2


entry: C09764
name: --- - 6-Methoxyaromadendrin 3-O-acetate
formula: C18H16O8
kcf:
ATOM        26
            1   C1y C     5.8510  -11.6177
            2   C1y C     5.8475  -12.4487
            3   O2x O     5.1337  -11.2004
            4   C5x C     5.1268  -12.8556
            5   O7a O     6.5579  -12.8659
            6   C8y C     4.4130  -11.6142
            7   C8y C     4.4096  -12.4418
            8   O5x O     5.1234  -13.6832
            9   C7a C     6.5544  -13.6901
            10  C8x C     3.6958  -11.1970
            11  C8y C     3.6958  -12.8556
            12  C1a C     7.2648  -14.1073
            13  O7a O     5.8372  -14.0970
            14  C8y C     2.9786  -11.6142
            15  C8y C     2.9786  -12.4418
            16  O1a O     3.6958  -13.6797
            17  O1a O     2.2648  -11.2004
            18  O2a O     2.2648  -12.8556
            19  C1a C     1.5510  -12.4418
            20  C8y C     6.5670  -11.2079
            21  C8x C     7.2855  -11.6246
            22  C8x C     6.5682  -10.3763
            23  C8x C     8.0061  -11.2108
            24  C8x C     7.2889   -9.9625
            25  C8y C     8.0096  -10.3797
            26  O1a O     8.7234   -9.9694
BOND        28
            1     4   8 2
            2     5   9 1
            3     6  10 1
            4     7  11 1
            5     9  12 1
            6     9  13 2
            7    10  14 2
            8    11  15 2
            9    11  16 1
            10   14  17 1
            11   15  18 1
            12   18  19 1
            13    6   7 2
            14   14  15 1
            15    1  20 1 #Down
            16    1   2 1
            17    1   3 1
            18    2   4 1
            19    2   5 1 #Up
            20    3   6 1
            21    4   7 1
            22   20  21 2
            23   20  22 1
            24   21  23 1
            25   22  24 2
            26   23  25 2
            27   25  26 1
            28   24  25 1


entry: C09765
name: --- - Agnuside
formula: C22H26O11
kcf:
ATOM        33
            1   O7a O    15.5459  -14.9834
            2   C1b C    16.3728  -14.4917
            3   C7a C    14.8397  -14.5750
            4   C1y C    17.9117  -16.1530
            5   O2x O    17.2040  -15.7407
            6   C1y C    17.9108  -16.9766
            7   C1y C    16.4925  -16.1504
            8   C1y C    17.1977  -17.3807
            9   O1a O    18.6226  -17.3890
            10  C1y C    16.4918  -16.9654
            11  C1b C    15.7824  -15.7351
            12  O1a O    17.1955  -18.1996
            13  O1a O    15.7760  -17.3750
            14  O2a O    18.6354  -15.4463
            15  C1y C    17.9236  -14.2179
            16  C1y C    18.6332  -14.6240
            17  C1y C    17.9236  -13.3944
            18  C2y C    17.1416  -14.4689
            19  O2x O    19.3470  -14.2179
            20  C1y C    17.1416  -13.1351
            21  C2x C    18.6332  -12.9840
            22  C2x C    16.6554  -13.8075
            23  C2x C    19.3470  -13.3944
            24  O1a O    16.8871  -12.3565
            25  O1a O    15.0732  -16.1382
            26  C8y C    14.1294  -14.9834
            27  O7a O    14.8397  -13.7584
            28  C8x C    13.4234  -14.5748
            29  C8x C    12.7173  -14.9832
            30  C8y C    12.7173  -15.7998
            31  C8x C    13.4234  -16.2082
            32  C8x C    14.1295  -15.7998
            33  O1a O    12.0111  -16.2082
BOND        36
            1     7  10 1
            2     7  11 1 #Up
            3     8  12 1 #Up
            4    10  13 1 #Down
            5     8  10 1
            6    15  16 1
            7    15  17 1
            8    15  18 1
            9    16  14 1 #Up
            10   16  19 1
            11   17  20 1
            12   17  21 1
            13   18  22 2
            14   19  23 1
            15   20  24 1 #Up
            16   20  22 1
            17   21  23 2
            18   11  25 1
            19   18   2 1 #Up
            20    4  14 1 #Up
            21    3  26 1
            22    1   3 1
            23    3  27 2
            24    1   2 1
            25    4   5 1
            26    4   6 1
            27    5   7 1
            28    6   8 1
            29   26  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   32  26 1
            35    6   9 1 #Down
            36   30  33 1


entry: C09766
name: --- - Allamandin
formula: C15H16O7
kcf:
ATOM        22
            1   C1z C    10.5641   -7.4884
            2   C1y C    11.3621   -7.2366
            3   C1y C    10.8199   -8.2829
            4   C2x C    10.0772   -6.8186
            5   O7x O     9.7316   -7.4849
            6   C1y C    11.3621   -6.4042
            7   C1y C    12.0911   -7.6512
            8   C2y C    10.1427   -8.7775
            9   O2x O    11.6628   -8.3767
            10  C2x C    10.5676   -6.1414
            11  C7x C     9.4689   -8.2794
            12  C1y C    12.0911   -5.9793
            13  O2x O    12.8125   -7.2366
            14  C2b C    10.1392   -9.6134
            15  O7x O     8.6708   -8.5353
            16  C1y C    12.8125   -6.3973
            17  C7a C    12.0911   -5.1400
            18  C1a C    10.8613  -10.0348
            19  O1a O    13.5380   -5.9793
            20  O7a O    12.8125   -4.7220
            21  O7a O    11.3621   -4.7254
            22  C1a C    13.5380   -5.1400
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   11  15 2
            15   12  16 1
            16   12  17 1 #Down
            17   14  18 1
            18   16  19 1 #Up
            19   17  20 1
            20   17  21 2
            21   20  22 1
            22    6  10 1
            23    7   9 1
            24    8  11 1
            25   13  16 1


entry: C09767
name: --- - Amarogentin
formula: C29H30O13
kcf:
ATOM        42
            1   C7a C     2.1978  -16.8708
            2   C8y C     2.9123  -17.2833
            3   O7a O     2.1811  -16.0541
            4   O7a O     1.4875  -17.2833
            5   C8y C     2.9079  -18.0996
            6   C8x C     3.6182  -18.5079
            7   C8y C     4.3285  -18.0996
            8   C8x C     4.3285  -17.2787
            9   C8y C     3.6182  -16.8662
            10  C8y C     2.1924  -18.5060
            11  C8x C     1.4853  -18.0961
            12  C8x C     0.7739  -18.5026
            13  C8x C     0.7718  -19.3234
            14  C8y C     1.4810  -19.7378
            15  C8x C     2.1924  -19.3272
            16  O1a O     3.6152  -16.0454
            17  O1a O     5.0388  -18.5079
            18  O1a O     1.4788  -20.5586
            19  C1y C     1.4786  -15.6451
            20  C1y C     1.4723  -14.8216
            21  C1y C     0.7730  -16.0674
            22  O2a O     2.3315  -14.1839
            23  O2x O     0.7513  -14.4155
            24  C1y C     0.0520  -15.6655
            25  O1a O     0.7793  -16.8909
            26  C1y C     0.0428  -14.8404
            27  O1a O    -0.6595  -16.0845
            28  C1b C    -0.6782  -14.4343
            29  O1a O    -1.3830  -14.8561
            30  C1y C     2.3324  -13.3634
            31  C1y C     1.6228  -12.9461
            32  O2x O     3.0490  -12.9496
            33  C1y C     1.6263  -12.1227
            34  C2b C     0.9064  -13.3599
            35  C2x C     3.0490  -12.1262
            36  C2y C     2.3393  -11.7165
            37  C1x C     0.9098  -11.7165
            38  C2a C     0.1932  -12.9392
            39  C7x C     2.3393  -10.8931
            40  C1x C     0.9098  -10.8931
            41  O7x O     1.6263  -10.4759
            42  O7x O     3.0525  -10.4759
BOND        46
            1     2   5 2
            2     5   6 1
            3    10  11 2
            4    11  12 1
            5    19   3 1 #Down
            6    19  20 1
            7    19  21 1
            8    20  22 1 #Up
            9    20  23 1
            10   21  24 1
            11   21  25 1 #Up
            12   23  26 1
            13   24  27 1 #Down
            14   26  28 1 #Up
            15   24  26 1
            16   12  13 2
            17   28  29 1
            18   13  14 1
            19   14  15 2
            20   15  10 1
            21    6   7 2
            22    9  16 1
            23    7   8 1
            24    7  17 1
            25    8   9 2
            26   14  18 1
            27    9   2 1
            28    1   3 1
            29    5  10 1
            30    1   2 1
            31    1   4 2
            32   30  31 1
            33   30  32 1
            34   31  33 1
            35   31  34 1 #Down
            36   32  35 1
            37   33  36 1
            38   33  37 1
            39   34  38 2
            40   36  39 1
            41   37  40 1
            42   39  41 1
            43   39  42 2
            44   35  36 2
            45   40  41 1
            46   30  22 1 #Up


entry: C09768
name: --- - Antirrhinoside
formula: C15H22O10
kcf:
ATOM        25
            1   O2a O     4.9960  -12.1697
            2   C1y C     4.2192  -12.7188
            3   O2x O     3.5116  -12.3005
            4   C1y C     4.2176  -13.5397
            5   C1y C     2.7960  -12.7032
            6   C1y C     3.4972  -13.9479
            7   O1a O     4.9251  -13.9621
            8   C1y C     2.7880  -13.5284
            9   C1b C     2.0867  -12.2881
            10  O1a O     3.4922  -14.7746
            11  O1a O     2.0707  -13.9383
            12  O1a O     1.3732  -12.6908
            13  C1y C     4.2720  -10.9674
            14  C1z C     3.4831  -11.2225
            15  C1z C     4.2720  -10.1440
            16  C1y C     4.9885  -11.3811
            17  C1y C     3.0458  -10.5233
            18  O2x O     2.6596  -11.2570
            19  C1a C     3.0872  -11.9460
            20  C1y C     3.4831   -9.8861
            21  C2x C     4.9885   -9.7309
            22  O1a O     4.2616   -9.3171
            23  O2x O     5.6982  -10.9674
            24  O1a O     3.2279   -9.1040
            25  C2x C     5.6982  -10.1440
BOND        28
            1     2   4 1
            2     3   5 1
            3     4   6 1
            4     4   7 1 #Down
            5     5   8 1
            6     5   9 1 #Up
            7     6  10 1 #Up
            8     8  11 1 #Down
            9     6   8 1
            10    9  12 1
            11    2   1 1 #Up
            12    2   3 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   16  23 1
            23   20  24 1 #Up
            24   21  25 2
            25   17  18 1
            26   17  20 1
            27   23  25 1
            28   16   1 1 #Up


entry: C09769
name: --- - Asperuloside
formula: C18H22O11
kcf:
ATOM        29
            1   C1a C     1.8042  -12.1792
            2   C7a C     2.5186  -11.7667
            3   O7a O     3.3873  -12.2125
            4   O7a O     2.5186  -10.9417
            5   O2a O     6.3488  -12.8097
            6   C1y C     5.7038  -13.4334
            7   O2x O     5.0085  -13.0380
            8   C1y C     5.7103  -14.2371
            9   C1y C     4.3194  -13.4378
            10  C1y C     5.0136  -14.6365
            11  O1a O     6.4041  -14.6355
            12  C1y C     4.3199  -14.2381
            13  C1b C     3.6281  -13.0424
            14  O1a O     5.0166  -15.4462
            15  O1a O     3.6316  -14.6439
            16  O1a O     2.9317  -13.4449
            17  C1y C     5.6565  -11.4434
            18  C1y C     5.6565  -10.6401
            19  C1y C     6.3460  -11.8378
            20  C2y C     4.8904  -11.6909
            21  C1y C     4.8939  -10.3891
            22  C2y C     6.3460  -10.2380
            23  O2x O     7.0362  -11.4434
            24  C2x C     4.4167  -11.0345
            25  C1b C     4.3634  -12.2103
            26  O7x O     5.1000   -9.6099
            27  C7x C     6.1336   -9.4624
            28  C2x C     7.0362  -10.6435
            29  O7x O     6.5721   -8.7962
BOND        32
            1     2   3 1
            2     1   2 1
            3     2   4 2
            4     9  13 1 #Up
            5    10  14 1 #Up
            6    12  15 1 #Down
            7    10  12 1
            8    13  16 1
            9     6   5 1 #Up
            10    6   7 1
            11    6   8 1
            12   17  18 1
            13   17  19 1
            14   17  20 1
            15   18  21 1
            16   18  22 1
            17   19  23 1
            18   20  24 2
            19   20  25 1
            20   21  26 1
            21   22  27 1
            22   22  28 2
            23   27  29 2
            24   21  24 1
            25   23  28 1
            26   26  27 1
            27   19   5 1 #Up
            28    7   9 1
            29   25   3 1
            30    8  10 1
            31    8  11 1 #Down
            32    9  12 1


entry: C09770
name: --- - 6-Methoxytaxifolin
formula: C16H14O8
kcf:
ATOM        24
            1   C8y C     4.4112  -13.1262
            2   C8y C     4.4147  -12.2986
            3   C8y C     3.7009  -13.5434
            4   C5x C     5.1284  -13.5469
            5   O2x O     5.1353  -11.8883
            6   C8x C     3.7009  -11.8848
            7   C8y C     2.9802  -13.1262
            8   O1a O     3.7009  -14.3745
            9   C1y C     5.8491  -13.1331
            10  O5x O     5.1250  -14.3745
            11  C1y C     5.8526  -12.3055
            12  C8y C     2.9802  -12.2986
            13  O2a O     2.2664  -13.5434
            14  O1a O     6.5664  -13.5538
            15  O1a O     2.2664  -11.8848
            16  C1a C     1.5457  -13.1296
            17  C8y C     6.5733  -11.8951
            18  C8x C     6.5767  -11.0676
            19  C8x C     7.2871  -12.3124
            20  C8y C     7.2940  -10.6538
            21  C8x C     8.0043  -11.9020
            22  C8y C     8.0078  -11.0745
            23  O1a O     7.2974   -9.8262
            24  O1a O     8.7284  -10.6607
BOND        26
            1     4   9 1
            2     4  10 2
            3     5  11 1
            4     6  12 2
            5     7  13 1
            6     9  14 1 #Up
            7    12  15 1
            8    13  16 1
            9     7  12 1
            10    9  11 1
            11   11  17 1 #Down
            12    1   2 2
            13    1   3 1
            14    1   4 1
            15    2   5 1
            16    2   6 1
            17    3   7 2
            18    3   8 1
            19   17  18 1
            20   17  19 2
            21   18  20 2
            22   19  21 1
            23   20  22 1
            24   20  23 1
            25   22  24 1
            26   21  22 2


entry: C09771
name: --- - Aucubin
formula: C15H22O9
kcf:
ATOM        24
            1   O2a O     4.7281  -12.2054
            2   C1y C     4.0057  -12.8385
            3   O2x O     3.2907  -12.4335
            4   C1y C     4.0145  -13.6611
            5   C1y C     2.5892  -12.8498
            6   C1y C     3.3053  -14.0771
            7   O1a O     4.7307  -14.0644
            8   C1y C     2.5920  -13.6691
            9   C1b C     1.8699  -12.4449
            10  O1a O     3.3141  -14.8998
            11  O1a O     1.8846  -14.0886
            12  O1a O     1.1675  -12.8596
            13  C1b C     2.5294  -11.6389
            14  C2y C     3.2355  -11.2306
            15  O1a O     1.8233  -11.2306
            16  C1y C     4.0134  -10.9796
            17  C1y C     4.7264  -11.3892
            18  C1y C     4.0168  -10.1569
            19  O2x O     5.4319  -10.9796
            20  C1y C     3.2320   -9.8983
            21  C2x C     4.7264   -9.7473
            22  C2x C     2.7466  -10.5699
            23  C2x C     5.4319  -10.1603
            24  O1a O     2.9776   -9.1169
BOND        26
            1     2   3 1
            2    13  14 1
            3     2   4 1
            4    13  15 1
            5     3   5 1
            6     4   6 1
            7     4   7 1 #Down
            8     5   8 1
            9     5   9 1 #Up
            10    6  10 1 #Up
            11    8  11 1 #Down
            12    6   8 1
            13    9  12 1
            14    2   1 1 #Up
            15   16  17 1
            16   16  18 1
            17   16  14 1
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   14  22 2
            22   19  23 1
            23   20  24 1 #Up
            24   20  22 1
            25   21  23 2
            26   17   1 1 #Up


entry: C09772
name: --- - Boschnialactone
formula: C9H14O2
kcf:
ATOM        11
            1   C1y C    12.3587   -9.6874
            2   C1y C    12.3622  -10.5150
            3   C1x C    11.5725   -9.4391
            4   C1x C    13.0794   -9.2770
            5   C1y C    11.5829  -10.7770
            6   C1x C    13.0794  -10.9357
            7   C1x C    11.0932  -10.1115
            8   C7x C    13.7967   -9.6908
            9   O7x O    13.7967  -10.5184
            10  O7x O    14.5174   -9.2770
            11  C1a C    11.3344  -11.5636
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 1
            7     4   8 1
            8     6   9 1
            9     8  10 2
            10    5   7 1
            11    8   9 1
            12    5  11 1 #Down


entry: C09773
name: --- - Catalpol
formula: C15H22O10
kcf:
ATOM        25
            1   O2a O     5.0251  -12.2175
            2   C1y C     4.3145  -12.9050
            3   O2x O     3.6097  -12.4888
            4   C1y C     4.3103  -13.7241
            5   C1y C     2.8943  -12.8919
            6   C1y C     3.5950  -14.1314
            7   O1a O     5.0151  -14.1444
            8   C1y C     2.8884  -13.7141
            9   C1b C     2.1878  -12.4788
            10  O1a O     3.5861  -14.9519
            11  O1a O     2.1748  -14.1184
            12  O1a O     1.4703  -12.8819
            13  C1z C     3.5352  -11.2414
            14  C1y C     4.3138  -10.9862
            15  C1y C     3.0387  -10.5801
            16  O2x O     2.7186  -11.3414
            17  C1b C     3.0973  -11.9314
            18  C1y C     4.3138  -10.1628
            19  C1y C     5.0268  -11.3966
            20  C1y C     3.5318   -9.9117
            21  O1a O     2.1391  -11.8051
            22  C2x C     5.0268   -9.7566
            23  O2x O     5.7331  -10.9862
            24  O1a O     3.2766   -9.1332
            25  C2x C     5.7331  -10.1628
BOND        28
            1     3   5 1
            2     4   6 1
            3     4   7 1 #Down
            4     5   8 1
            5     5   9 1 #Up
            6     6  10 1 #Up
            7     8  11 1 #Down
            8     6   8 1
            9     9  12 1
            10    2   1 1 #Up
            11    2   3 1
            12    2   4 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 1 #Up
            24   22  25 2
            25   15  16 1
            26   18  20 1
            27   23  25 1
            28   19   1 1 #Up


entry: C09774
name: --- - 2'-O-Methylodoratol
formula: C18H20O5
kcf:
ATOM        23
            1   C8y C    -1.0862   -0.9172
            2   C8y C    -1.0862   -0.0862
            3   C5a C    -0.3724   -1.3276
            4   C8x C    -1.8035   -1.3276
            5   C8x C    -1.8035    0.3310
            6   O2a O    -0.3655    0.3310
            7   C1c C     0.3414   -0.9172
            8   O5a O    -0.3724   -2.1552
            9   C8x C    -2.5241   -0.9172
            10  C8y C    -2.5241   -0.0862
            11  C1a C    -0.3690    1.1552
            12  C1b C     0.3483   -0.0828
            13  O1a O     1.0552   -1.3310
            14  O2a O    -3.2379    0.3241
            15  C8y C     1.0586    0.3207
            16  C1a C    -3.9517   -0.0862
            17  C8x C     1.7690   -0.0931
            18  C8x C     1.0552    1.1448
            19  C8x C     2.4862    0.3207
            20  C8x C     1.7724    1.5586
            21  C8y C     2.4862    1.1448
            22  O2a O     3.2000    1.5552
            23  C1a C     3.9138    1.1448
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     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Either
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23    9  10 1
            24   20  21 1


entry: C09775
name: --- - Catalposide
formula: C22H26O12
kcf:
ATOM        34
            1   O2a O     6.2994  -12.8968
            2   C1y C     5.6254  -13.5035
            3   O2x O     4.9173  -13.1001
            4   C1y C     5.6278  -14.3198
            5   C1y C     4.2118  -13.5130
            6   C1y C     4.9253  -14.7344
            7   O1a O     6.3388  -14.7249
            8   C1y C     4.2148  -14.3280
            9   C1b C     3.5014  -13.1067
            10  O1a O     4.9294  -15.5477
            11  O1a O     3.5092  -14.7409
            12  O1a O     2.7961  -13.5165
            13  C1z C     4.8040  -11.8608
            14  C1y C     4.3151  -11.1960
            15  C1y C     5.5819  -11.6056
            16  O2x O     3.9883  -11.9531
            17  C1b C     4.3522  -12.6792
            18  C1y C     4.8040  -10.5388
            19  C1y C     5.5819  -10.7898
            20  C1y C     6.2908  -12.0117
            21  O1a O     3.3057  -12.4730
            22  O7a O     4.0329   -9.7643
            23  C2x C     6.2908  -10.3802
            24  O2x O     6.9970  -11.6056
            25  C7a C     3.3483  -10.1289
            26  C2x C     6.9970  -10.7898
            27  C8y C     2.6387   -9.7227
            28  O7a O     3.3483  -10.9482
            29  C8x C     2.6352   -8.9034
            30  C8x C     1.9366  -10.1323
            31  C8x C     1.9263   -8.5008
            32  C8x C     1.2277   -9.7296
            33  C8y C     1.2242   -8.9138
            34  O1a O     0.5112   -8.5076
BOND        38
            1     9  12 1
            2     2   1 1 #Up
            3     2   3 1
            4     2   4 1
            5     3   5 1
            6     4   6 1
            7     4   7 1 #Down
            8     5   8 1
            9     5   9 1 #Up
            10    6  10 1 #Up
            11    8  11 1 #Down
            12    6   8 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   17  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   20  24 1
            24   22  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 2
            28   27  29 2
            29   27  30 1
            30   29  31 1
            31   30  32 2
            32   31  33 2
            33   33  34 1
            34   14  16 1
            35   18  19 1
            36   24  26 1
            37   32  33 1
            38   20   1 1 #Up


entry: C09776
name: --- - Didrovaltratum - Didrovaltrate
formula: C22H32O8
kcf:
ATOM        30
            1   C1z C     7.2865   -5.3792
            2   C1y C     8.0693   -5.1240
            3   C1y C     6.8038   -4.7137
            4   C1x C     7.2865   -6.2068
            5   O2x O     6.5658   -5.7930
            6   C1y C     8.0693   -4.2999
            7   C1y C     8.7865   -5.5413
            8   C1x C     7.2831   -4.0482
            9   C2y C     8.7865   -3.8826
            10  O2x O     9.5038   -5.1309
            11  O7a O     8.7900   -6.3723
            12  C2x C     9.5038   -4.2999
            13  C1b C     8.7900   -3.0551
            14  C7a C     9.5038   -6.7792
            15  O7a O     9.5038   -2.6447
            16  C1b C    10.2210   -6.3620
            17  O7a O     9.5072   -7.6068
            18  C7a C    10.2210   -3.0585
            19  C1c C    10.9383   -6.7758
            20  C1b C    10.9383   -2.6516
            21  O7a O    10.2210   -3.8861
            22  C1a C    10.9417   -7.6033
            23  C1a C    11.6555   -6.3551
            24  C1c C    11.6555   -3.0620
            25  C1a C    11.6555   -3.8930
            26  C1a C    12.3693   -2.6516
            27  O7a O     5.9788   -4.7151
            28  C7a C     5.5651   -4.0013
            29  C1a C     4.7401   -4.0027
            30  O7a O     5.9764   -3.2861
BOND        32
            1     1   5 1 #Down
            2     2   6 1
            3     2   7 1
            4     3   8 1
            5     6   9 1
            6     7  10 1
            7     7  11 1 #Up
            8     9  12 2
            9     9  13 1
            10   11  14 1
            11   13  15 1
            12   14  16 1
            13   14  17 2
            14   15  18 1
            15   16  19 1
            16   18  20 1
            17   18  21 2
            18   19  22 1
            19   19  23 1
            20   20  24 1
            21   24  25 1
            22   24  26 1
            23    4   5 1
            24    6   8 1
            25   10  12 1
            26    3  27 1 #Up
            27    1   2 1
            28   27  28 1
            29    1   3 1
            30   28  29 1
            31    1   4 1 #Up
            32   28  30 2


entry: C09777
name: --- - Dolichodial
formula: C10H14O2
kcf:
ATOM        12
            1   C1y C    10.0668   -6.4654
            2   C1y C    10.0599   -7.2895
            3   C2c C    10.7772   -6.0516
            4   C1x C     9.2806   -6.2033
            5   C1y C     9.2737   -7.5413
            6   C4a C    10.7772   -7.7033
            7   C4a C    11.4875   -6.4654
            8   C2a C    10.7772   -5.2275
            9   C1x C     8.7909   -6.8723
            10  O4a O    10.7772   -8.5275
            11  O4a O    11.4875   -7.2895
            12  C1a C     9.0159   -8.3249
BOND        12
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 2
            10    7  11 2
            11    5   9 1
            12    5  12 1 #Up


entry: C09778
name: --- - Fulvoplumierin
formula: C14H12O4
kcf:
ATOM        18
            1   C8y C     0.2138   -0.5414
            2   C8y C     0.2103    0.2862
            3   C2y C    -0.5724   -0.8000
            4   C8y C     0.9310   -0.9552
            5   C8y C     0.9310    0.7034
            6   C2x C    -0.5793    0.5414
            7   C2x C    -1.0621   -0.1310
            8   C2b C    -1.2897   -1.2103
            9   O7x O     1.6448   -0.5414
            10  O7x O     0.9310   -1.7828
            11  C8x C     1.6448    0.2862
            12  C7a C     0.9310    1.5345
            13  C2b C    -2.0069   -0.8000
            14  O7a O     1.6517    1.9448
            15  O7a O     0.2138    1.9448
            16  C2b C    -2.7241   -1.2103
            17  C1a C     2.3690    1.5310
            18  C1a C    -3.4379   -0.8000
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 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    8  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 2
            16   14  17 1
            17   16  18 1
            18    6   7 2
            19    9  11 1


entry: C09779
name: --- - Gardenoside
formula: C17H24O11
kcf:
ATOM        28
            1   C1y C     3.9342  -13.1499
            2   O2x O     3.2235  -12.7415
            3   C1y C     3.9344  -13.9685
            4   C1y C     2.5219  -13.1463
            5   C1y C     3.2208  -14.3769
            6   O1a O     4.6379  -14.3792
            7   C1y C     2.5159  -13.9614
            8   C1b C     1.8111  -12.7380
            9   O1a O     3.2209  -15.1954
            10  O1a O     1.8084  -14.3733
            11  O1a O     1.1085  -13.1410
            12  O2a O     4.6657  -12.5838
            13  C1y C     3.9526  -11.2861
            14  C1y C     3.9560  -10.4676
            15  C1y C     4.6608  -11.6880
            16  C1z C     3.1712  -11.5302
            17  C2y C     4.6608  -10.0544
            18  C2x C     3.1747  -10.2130
            19  O2x O     5.3663  -11.2826
            20  C2x C     2.6934  -10.8661
            21  C1b C     2.8477  -12.2661
            22  O1a O     2.3066  -11.7664
            23  C2x C     5.3663  -10.4676
            24  C7a C     4.6608   -9.2393
            25  O1a O     1.7650  -12.1826
            26  O7a O     5.3628   -8.8374
            27  O7a O     3.9560   -8.8339
            28  C1a C     6.0641   -9.2428
BOND        30
            1     4   8 1 #Up
            2     5   9 1 #Up
            3     7  10 1 #Down
            4     5   7 1
            5     8  11 1
            6     1   2 1
            7     1  12 1 #Up
            8     1   3 1
            9     2   4 1
            10    3   5 1
            11    3   6 1 #Down
            12    4   7 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   16  22 1 #Up
            22   17  23 2
            23   17  24 1
            24   21  25 1
            25   24  26 1
            26   24  27 2
            27   26  28 1
            28   18  20 2
            29   19  23 1
            30   15  12 1 #Up


entry: C09780
name: --- - Genipin
formula: C11H14O5
kcf:
ATOM        16
            1   C1y C     7.9068   -7.7724
            2   C1y C     7.9102   -6.9414
            3   C2y C     7.1171   -8.0241
            4   C1y C     8.6275   -8.1828
            5   C2y C     8.6275   -6.5241
            6   C1x C     7.1206   -6.6793
            7   C2x C     6.6275   -7.3483
            8   O2x O     9.3447   -7.7690
            9   O1a O     8.6275   -9.0103
            10  C2x C     9.3447   -6.9414
            11  C7a C     8.6275   -5.6931
            12  O7a O     9.3413   -5.2828
            13  O7a O     7.9068   -5.2828
            14  C1a C    10.0585   -5.6897
            15  C1b C     6.8594   -8.8078
            16  O1a O     6.0518   -8.9765
BOND        17
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 2
            6     4   8 1
            7     4   9 1 #Up
            8     5  10 2
            9     5  11 1
            10   11  12 1
            11   11  13 2
            12   12  14 1
            13    6   7 1
            14    8  10 1
            15    3  15 1
            16    1   2 1
            17   15  16 1


entry: C09781
name: --- - Geniposide
formula: C17H24O10
kcf:
ATOM        27
            1   O2a O     5.0816  -12.5119
            2   C1y C     4.2510  -13.1408
            3   O2x O     3.5455  -12.7261
            4   C1y C     4.2466  -13.9635
            5   C1y C     2.8285  -13.1324
            6   C1y C     3.5308  -14.3680
            7   O1a O     4.9551  -14.3798
            8   C1y C     2.8212  -13.9534
            9   C1b C     2.1231  -12.7178
            10  O1a O     3.5265  -15.1907
            11  O1a O     2.1084  -14.3597
            12  O1a O     1.4141  -13.1211
            13  C1y C     4.3747  -11.2807
            14  C1y C     4.3747  -10.4615
            15  C1y C     5.0836  -11.6939
            16  C2y C     3.5961  -11.5283
            17  C2y C     5.0836  -10.0518
            18  C1x C     3.5961  -10.2098
            19  O2x O     5.7926  -11.2842
            20  C2x C     3.1217  -10.8677
            21  C1b C     2.8872  -11.9414
            22  C2x C     5.7926  -10.4615
            23  C7a C     5.0836   -9.2292
            24  O1a O     2.1783  -11.5283
            25  O7a O     5.7891   -8.8264
            26  O7a O     4.3747   -8.8195
            27  C1a C     6.4980   -9.2326
BOND        29
            1     4   6 1
            2     4   7 1 #Down
            3     5   8 1
            4     5   9 1 #Up
            5     6  10 1 #Up
            6     8  11 1 #Down
            7     6   8 1
            8     9  12 1
            9     2   1 1 #Up
            10    2   3 1
            11    2   4 1
            12    3   5 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 2
            20   16  21 1
            21   17  22 2
            22   17  23 1
            23   21  24 1
            24   23  25 1
            25   23  26 2
            26   25  27 1
            27   18  20 1
            28   19  22 1
            29   15   1 1 #Up


entry: C09782
name: --- - Gentiopicrin - Gentiopicroside
formula: C16H20O9
comment: Gentiopicrin: major constituent of Gentian,Japanese gentian
kcf:
ATOM        25
            1   O2a O     4.6638  -12.5851
            2   C1y C     3.7847  -13.1532
            3   O2x O     3.0684  -12.7618
            4   C1y C     3.8040  -13.9685
            5   C1y C     2.3741  -13.1769
            6   C1y C     3.0994  -14.3922
            7   O1a O     4.5192  -14.3657
            8   C1y C     2.3888  -13.9936
            9   C1b C     1.6620  -12.7813
            10  O1a O     3.1171  -15.2105
            11  O1a O     1.6872  -14.4189
            12  O1a O     0.9640  -13.2035
            13  C2y C     3.9685  -10.4582
            14  C1y C     3.9651  -11.2733
            15  C2y C     4.6775  -10.0520
            16  C2x C     3.2638  -10.0520
            17  C1y C     4.6740  -11.6788
            18  C2b C     3.2603  -11.6753
            19  C2x C     5.3822  -10.4651
            20  C7x C     4.6775   -9.2335
            21  C1x C     3.2638   -9.2335
            22  O2x O     5.3788  -11.2802
            23  C2a C     2.5514  -11.2698
            24  O7x O     3.9720   -8.8315
            25  O7x O     5.3857   -8.8315
BOND        27
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1 #Up
            10    8  11 1 #Down
            11    6   8 1
            12    9  12 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 1 #Down
            18   15  19 2
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   18  23 2
            23   20  24 1
            24   20  25 2
            25   19  22 1
            26   21  24 1
            27   17   1 1 #Up


entry: C09783
name: --- - Harpagoside
formula: C24H30O11
kcf:
ATOM        35
            1   O2a O     6.9152  -12.3405
            2   C1y C     6.1449  -12.8961
            3   O2x O     5.4292  -12.4925
            4   C1y C     6.1523  -13.7171
            5   C1y C     4.7284  -12.9102
            6   C1y C     5.4467  -14.1361
            7   O1a O     6.8721  -14.1208
            8   C1y C     4.7327  -13.7294
            9   C1b C     4.0126  -12.5064
            10  O1a O     5.4541  -14.9571
            11  O1a O     4.0272  -14.1483
            12  O1a O     3.3067  -12.9223
            13  C1y C     6.1826  -10.9898
            14  C1z C     6.1792  -10.1740
            15  C1z C     5.4082  -11.2408
            16  C1y C     6.8957  -11.4029
            17  C1y C     5.4013   -9.9189
            18  C2x C     6.8957   -9.7609
            19  O1a O     6.1758   -9.3547
            20  C1x C     4.9262  -10.5836
            21  O7a O     4.6096  -11.4504
            22  C1a C     5.4013  -12.0635
            23  O2x O     7.6046  -10.9967
            24  O1a O     5.4047   -9.0996
            25  C2x C     7.6046  -10.1740
            26  C7a C     3.9007  -11.0408
            27  C2b C     3.1953  -11.4504
            28  O7a O     3.9007  -10.2215
            29  C2b C     2.4822  -11.0408
            30  C8y C     1.7733  -11.4504
            31  C8x C     1.0609  -11.0408
            32  C8x C     1.7767  -12.2732
            33  C8x C     0.3478  -11.4504
            34  C8x C     1.0643  -12.6862
            35  C8x C     0.3478  -12.2732
BOND        38
            1     9  12 1
            2     2   1 1 #Up
            3     2   3 1
            4     2   4 1
            5     3   5 1
            6     4   6 1
            7     4   7 1 #Down
            8     5   8 1
            9     5   9 1 #Up
            10    6  10 1 #Up
            11    8  11 1 #Down
            12    6   8 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   15  21 1 #Up
            21   15  22 1 #Down
            22   16  23 1
            23   17  24 1 #Up
            24   18  25 2
            25   21  26 1
            26   26  27 1
            27   26  28 2
            28   27  29 2
            29   29  30 1
            30   30  31 2
            31   30  32 1
            32   31  33 1
            33   32  34 2
            34   33  35 2
            35   17  20 1
            36   23  25 1
            37   34  35 1
            38   16   1 1 #Up


entry: C09784
name: --- - Ipolamiide
formula: C17H26O11
kcf:
ATOM        28
            1   O2a O     4.6863  -12.6439
            2   C1y C     3.9785  -13.1614
            3   O2x O     3.2745  -12.7444
            4   C1y C     3.9738  -13.9782
            5   C1y C     2.5672  -13.1532
            6   C1y C     3.2653  -14.3780
            7   O1a O     4.6879  -14.3881
            8   C1y C     2.5627  -13.9700
            9   C1b C     1.8604  -12.7408
            10  O1a O     3.2637  -15.1966
            11  O1a O     1.8512  -14.3745
            12  O1a O     1.1569  -13.1465
            13  C1y C     3.9596  -11.2964
            14  C1z C     3.9665  -10.4814
            15  C1y C     4.6796  -11.7018
            16  C1z C     3.1859  -11.5405
            17  C2y C     4.6796  -10.0682
            18  C1x C     3.1928  -10.2268
            19  O1a O     3.9596   -9.6663
            20  O2x O     5.3775  -11.2999
            21  C1x C     2.7115  -10.8764
            22  C1a C     2.7254  -12.3030
            23  O1a O     2.3122  -11.8010
            24  C2x C     5.3775  -10.4814
            25  C7a C     4.6796   -9.2531
            26  O7a O     5.3809   -8.8477
            27  O7a O     3.9630   -8.8477
            28  C1a C     6.0857   -9.2531
BOND        30
            1     4   6 1
            2     4   7 1 #Down
            3     5   8 1
            4     5   9 1 #Up
            5     6  10 1 #Up
            6     8  11 1 #Down
            7     6   8 1
            8     9  12 1
            9     2   1 1 #Up
            10    2   3 1
            11    2   4 1
            12    3   5 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Down
            22   16  23 1 #Up
            23   17  24 2
            24   17  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   18  21 1
            29   20  24 1
            30   15   1 1 #Up


entry: C09785
name: --- - (+)-Iridodial
formula: C10H16O2
kcf:
ATOM        12
            1   C1y C    15.1137   -8.2988
            2   C1y C    15.1033   -9.1264
            3   C1c C    15.8171   -7.8885
            4   C1x C    14.3309   -8.0333
            5   C1y C    14.3137   -9.3712
            6   C4a C    15.8171   -9.5367
            7   C4a C    16.5309   -8.2988
            8   C1a C    15.8206   -7.0609
            9   C1x C    13.8378   -8.6988
            10  O4a O    15.8206  -10.3609
            11  O4a O    16.5309   -9.1264
            12  C1a C    14.0486  -10.1525
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 2
            10    7  11 2
            11    5   9 1
            12    5  12 1 #Up


entry: C09786
name: --- - Iridomyrmecin
formula: C10H16O2
kcf:
ATOM        12
            1   C1y C     7.3992   -5.9329
            2   C1y C     7.3992   -6.7605
            3   C1y C     8.1234   -5.5294
            4   C1x C     6.6130   -5.6777
            5   C1y C     6.6096   -7.0191
            6   C1x C     8.1130   -7.1811
            7   C7x C     8.8372   -5.9467
            8   C1a C     8.1303   -4.6984
            9   C1x C     6.1268   -6.3467
            10  O7x O     8.8303   -6.7708
            11  O7x O     9.5579   -5.5398
            12  C1a C     6.3534   -7.8033
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 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 2
            11    5   9 1
            12    7  10 1
            13    5  12 1 #Up


entry: C09787
name: --- - Isoplumericin
formula: C15H14O6
kcf:
ATOM        21
            1   C1z C     9.2724   -4.6176
            2   C1y C    10.0704   -4.3658
            3   C1y C     9.5283   -5.4121
            4   C2x C     8.7855   -3.9478
            5   O7x O     8.4400   -4.6141
            6   C1y C    10.0704   -3.5333
            7   C1y C    10.7995   -4.7803
            8   C2y C     8.8510   -5.9066
            9   O2x O    10.3711   -5.5059
            10  C2x C     9.2759   -3.2706
            11  C7x C     8.1772   -5.4086
            12  C2y C    10.7995   -3.1085
            13  O2x O    11.5208   -4.3658
            14  C2b C     8.8475   -6.7426
            15  O7x O     7.3792   -5.6645
            16  C2x C    11.5208   -3.5264
            17  C7a C    10.7995   -2.2691
            18  O7a O    11.5208   -1.8512
            19  O7a O    10.0704   -1.8546
            20  C1a C    12.2464   -2.2691
            21  C1a C     8.1230   -7.1562
BOND        24
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Up
            4     2   6 1
            5     2   7 1
            6     3   8 1
            7     3   9 1
            8     4  10 2
            9     5  11 1
            10    6  12 1
            11    7  13 1
            12    8  14 2
            13   11  15 2
            14   12  16 2
            15   12  17 1
            16   17  18 1
            17   17  19 2
            18   18  20 1
            19    6  10 1
            20    7   9 1
            21    8  11 1
            22   13  16 1
            23    1   2 1
            24   14  21 1


entry: C09788
name: --- - Monotropein
formula: C16H22O11
kcf:
ATOM        27
            1   O2a O     9.2722   -8.4365
            2   C1y C     8.5656   -9.0280
            3   O2x O     7.8528   -8.6261
            4   C1y C     8.5760   -9.8506
            5   C1y C     7.1491   -9.0422
            6   C1y C     7.8676  -10.2680
            7   O1a O     9.2930  -10.2525
            8   C1y C     7.1535   -9.8614
            9   C1b C     6.4291   -8.6385
            10  O1a O     7.8780  -11.0906
            11  O1a O     6.4469  -10.2821
            12  O1a O     5.7274   -9.0544
            13  C1y C     8.5517   -7.1177
            14  C1y C     8.5483   -6.2984
            15  C1y C     9.2648   -7.5307
            16  C1z C     7.7744   -7.3669
            17  C2y C     9.2648   -5.8888
            18  C2x C     7.7738   -6.0509
            19  O2x O     9.9703   -7.1211
            20  C2x C     7.2953   -6.7081
            21  C1b C     7.3488   -8.0644
            22  O1a O     6.9461   -7.4845
            23  C2x C     9.9703   -6.3018
            24  C6a C     9.2648   -5.0695
            25  O1a O     6.5302   -8.0468
            26  O6a O     9.9772   -4.6599
            27  O6a O     8.5517   -4.6599
BOND        29
            1     4   6 1
            2     4   7 1 #Down
            3     5   8 1
            4     5   9 1 #Up
            5     6  10 1 #Up
            6     8  11 1 #Down
            7     6   8 1
            8     9  12 1
            9     2   1 1 #Up
            10    2   3 1
            11    2   4 1
            12    3   5 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   16  22 1 #Down
            22   17  23 2
            23   17  24 1
            24   21  25 1
            25   24  26 1
            26   24  27 2
            27   18  20 2
            28   19  23 1
            29   15   1 1 #Up


entry: C09789
formula: C27H32O14
name:
--- 
- Naringin
- Naringenin 7-O-neohesperidoside
- Naringenin 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]

kcf:
ATOM        41
            1   C8y C     5.8366  -10.3742
            2   C8y C     5.8332  -11.1915
            3   O2x O     6.5470   -9.9708
            4   C8x C     5.1401   -9.9673
            5   C5x C     6.5401  -11.5984
            6   C8y C     5.1401  -11.5949
            7   C1y C     7.2470  -10.3777
            8   C8y C     4.4297  -10.3742
            9   C1x C     7.2435  -11.1949
            10  O5x O     6.5366  -12.4087
            11  C8x C     4.4297  -11.1915
            12  O1a O     5.1401  -12.4053
            13  O2a O     3.7263   -9.9639
            14  C1y C     2.8746  -10.3915
            15  C1y C     2.8746  -11.2018
            16  O2x O     2.1746   -9.9846
            17  O2a O     3.5642  -11.7742
            18  C1y C     2.1746  -11.6122
            19  C1y C     1.4677  -10.3915
            20  C1y C     3.5642  -12.9949
            21  C1y C     1.4677  -11.2018
            22  O1a O     2.1780  -12.4225
            23  C1b C     0.7677   -9.9846
            24  C1y C     4.2677  -13.3984
            25  O2x O     2.8608  -13.3984
            26  O1a O     0.7677  -11.6122
            27  O1a O     0.0608  -10.3880
            28  C1y C     4.2677  -14.2156
            29  O1a O     4.9711  -12.9949
            30  C1y C     2.8608  -14.2156
            31  C1y C     3.5642  -14.6191
            32  O1a O     4.9711  -14.6191
            33  C1a C     2.1573  -14.6191
            34  O1a O     3.5642  -15.4329
            35  C8y C     7.9539   -9.9777
            36  C8x C     8.6504  -10.3880
            37  C8x C     7.9539   -9.1674
            38  C8x C     9.3573   -9.9846
            39  C8x C     8.6608   -8.7639
            40  C8y C     9.3608   -9.1742
            41  O1a O    10.0677   -8.7674
BOND        45
            1     4   8 2
            2     5   9 1
            3     5  10 2
            4     6  11 2
            5     6  12 1
            6     8  13 1
            7    14  13 1 #Up
            8    14  15 1
            9    14  16 1
            10   15  17 1 #Down
            11   15  18 1
            12   16  19 1
            13   20  17 1 #Up
            14   18  21 1
            15   18  22 1 #Up
            16   19  23 1 #Up
            17   20  24 1
            18   20  25 1
            19   21  26 1 #Down
            20   23  27 1
            21   24  28 1
            22   24  29 1 #Down
            23   25  30 1
            24   28  31 1
            25   28  32 1 #Down
            26   30  33 1 #Down
            27   31  34 1 #Up
            28    7   9 1
            29    8  11 1
            30   19  21 1
            31   30  31 1
            32    7  35 1 #Down
            33    1   2 2
            34    1   3 1
            35    1   4 1
            36    2   5 1
            37    2   6 1
            38    3   7 1
            39   35  36 2
            40   35  37 1
            41   36  38 1
            42   37  39 2
            43   38  40 2
            44   40  41 1
            45   39  40 1


entry: C09790
name: --- - (+)-Neomatatabiol
formula: C10H18O2
kcf:
ATOM        12
            1   C1y C    11.6859   -6.3260
            2   C1y C    11.6824   -7.1570
            3   C1x C    10.8962   -6.0708
            4   C1y C    12.4100   -5.9225
            5   C1y C    10.8893   -7.4087
            6   C1y C    12.3962   -7.5777
            7   C1x C    10.4066   -6.7398
            8   C1x C    13.1238   -6.3398
            9   C1a C    12.4135   -5.0949
            10  O2x O    13.1169   -7.1674
            11  O1a O    12.3893   -8.4053
            12  C1a C    10.6304   -8.1921
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 1
            7     4   8 1
            8     4   9 1 #Down
            9     6  10 1
            10    6  11 1 #Down
            11    5   7 1
            12    8  10 1
            13    5  12 1 #Up


entry: C09791
name: --- - Nepetalactone cis-trans-form
formula: C10H14O2
kcf:
ATOM        12
            1   C1y C     9.4776   -9.5344
            2   C1y C     9.4741  -10.3654
            3   C1x C     8.6879   -9.2792
            4   C2y C    10.2017   -9.1309
            5   C1y C     8.6810  -10.6171
            6   C7x C    10.1879  -10.7861
            7   C1x C     8.1983   -9.9482
            8   C2x C    10.9155   -9.5482
            9   C1a C    10.2052   -8.3033
            10  O7x O    10.9086  -10.3758
            11  O7x O    10.1810  -11.6137
            12  C1a C     8.4221  -11.4004
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 1
            7     4   8 2
            8     4   9 1
            9     6  10 1
            10    6  11 2
            11    5   7 1
            12    8  10 1
            13    5  12 1 #Up


entry: C09792
name: --- - Nepetalactone trans-cis-form
formula: C10H14O2
kcf:
ATOM        12
            1   C1y C     9.3074   -7.4094
            2   C1y C     9.3074   -8.2370
            3   C1x C     8.5212   -7.1542
            4   C2y C    10.0316   -7.0059
            5   C1y C     8.5178   -8.4956
            6   C7x C    10.0212   -8.6611
            7   C1x C     8.0316   -7.8232
            8   C2x C    10.7454   -7.4232
            9   C1a C    10.0385   -6.1783
            10  O7x O    10.7419   -8.2508
            11  O7x O    10.0143   -9.4887
            12  C1a C     8.2629   -9.2802
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 1
            7     4   8 2
            8     4   9 1
            9     6  10 1
            10    6  11 2
            11    5   7 1
            12    8  10 1
            13    5  12 1 #Up


entry: C09793
name: --- - Narirutin - Naringenin 7-O-rutinoside
formula: C27H32O14
kcf:
ATOM        41
            1   C8y C     5.5161  -12.5900
            2   C8y C     5.5126  -13.4107
            3   O2x O     6.2299  -12.1831
            4   C8x C     4.8092  -12.1831
            5   C5x C     6.2230  -13.8279
            6   C8y C     4.8092  -13.8245
            7   C1y C     6.9367  -12.5969
            8   C8y C     4.0954  -12.5900
            9   C1x C     6.9333  -13.4176
            10  O5x O     6.2195  -14.6486
            11  C8x C     4.0954  -13.4107
            12  O1a O     4.8092  -14.6451
            13  O2a O     3.3850  -12.1796
            14  C1y C     2.5712  -12.5934
            15  O2x O     1.8643  -12.1865
            16  C1y C     2.5712  -13.4141
            17  C1y C     1.1471  -12.5934
            18  C1y C     1.8643  -13.8279
            19  O1a O     3.2816  -13.8279
            20  C1b C     0.4367  -12.1865
            21  C1y C     1.1471  -13.4141
            22  O1a O     1.8643  -14.6486
            23  O1a O     0.4367  -13.8279
            24  C8y C     7.6533  -12.1880
            25  C8x C     7.6505  -11.3727
            26  C8x C     8.3609  -12.6038
            27  C8x C     8.3678  -10.9624
            28  C8x C     9.0712  -12.2003
            29  C8y C     9.0747  -11.3796
            30  O1a O     9.7885  -10.9693
            31  O2a O    -0.2805  -12.5973
            32  C1y C    -2.5375  -13.1083
            33  C1y C    -2.5375  -13.9333
            34  C1y C    -1.8213  -14.3458
            35  C1y C    -1.1093  -13.9333
            36  C1y C    -1.1093  -13.1083
            37  O2x O    -1.8213  -12.6958
            38  C1a C    -3.2518  -12.6955
            39  O1a O    -3.2518  -14.3462
            40  O1a O    -1.8203  -15.1708
            41  O1a O    -0.3945  -14.3453
BOND        45
            1    16  18 1
            2    16  19 1 #Down
            3    17  20 1 #Up
            4    17  21 1
            5    18  22 1 #Up
            6    21  23 1 #Down
            7     7   9 1
            8     8  11 1
            9    18  21 1
            10    7  24 1 #Down
            11    1   2 2
            12    1   3 1
            13    1   4 1
            14    2   5 1
            15    2   6 1
            16    3   7 1
            17   24  25 1
            18   24  26 2
            19   25  27 2
            20   26  28 1
            21   27  29 1
            22   29  30 1
            23   28  29 2
            24   20  31 1
            25    4   8 2
            26    5   9 1
            27    5  10 2
            28    6  11 2
            29    6  12 1
            30    8  13 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  32 1
            37   36  31 1 #Up
            38   14  13 1 #Up
            39   32  38 1 #Down
            40   14  15 1
            41   33  39 1 #Up
            42   14  16 1
            43   34  40 1 #Down
            44   15  17 1
            45   35  41 1 #Down


entry: C09794
name: --- - Oleuropein
formula: C25H32O13
kcf:
ATOM        38
            1   O2a O     7.1816  -12.6951
            2   C1y C     6.5007  -13.2199
            3   O2x O     5.7990  -12.8070
            4   C1y C     6.4979  -14.0369
            5   C1y C     5.0857  -13.2124
            6   C1y C     5.7894  -14.4426
            7   O1a O     7.2014  -14.4468
            8   C1y C     5.0835  -14.0298
            9   C1b C     4.3823  -12.8025
            10  O1a O     5.7866  -15.2597
            11  O1a O     4.3743  -14.4352
            12  O1a O     3.6748  -13.2086
            13  C1y C     6.4940  -10.4807
            14  C2y C     6.4905  -11.2992
            15  C2y C     7.2022  -10.0753
            16  C1b C     5.7927  -10.0719
            17  C1y C     7.1953  -11.7089
            18  C2b C     5.7927  -11.7055
            19  C2x C     7.9118  -10.4876
            20  C7a C     7.2056   -9.2602
            21  C7a C     5.0345  -10.5057
            22  O2x O     7.9083  -11.3061
            23  C1a C     5.0365  -11.3323
            24  O7a O     7.9186   -8.8540
            25  O7a O     6.5009   -8.8471
            26  O7a O     4.3755  -10.0719
            27  O7a O     4.1678  -10.9201
            28  C1a C     8.6234   -9.2671
            29  C1b C     3.6708  -10.4773
            30  C1b C     2.9661  -10.0684
            31  C8y C     2.2599  -10.4738
            32  C8x C     1.5517  -10.0650
            33  C8x C     2.2599  -11.2924
            34  C8y C     0.8435  -10.4738
            35  C8x C     1.5517  -11.7020
            36  C8y C     0.8435  -11.2924
            37  O1a O     0.1311  -10.0684
            38  O1a O     0.1346  -11.7020
BOND        40
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1 #Up
            10    8  11 1 #Down
            11    6   8 1
            12    9  12 1
            13   13  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   14  18 2
            18   15  19 2
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   24  28 1
            28   26  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 2
            32   31  33 1
            33   32  34 1
            34   33  35 2
            35   34  36 2
            36   34  37 1
            37   36  38 1
            38   19  22 1
            39   35  36 1
            40   17   1 1 #Up


entry: C09795
name: --- - Paederoside
formula: C18H22O11S
kcf:
ATOM        30
            1   O2a O     6.5513  -12.8851
            2   C1y C     5.8724  -13.3940
            3   O2x O     5.1776  -12.9860
            4   C1y C     5.8673  -14.2090
            5   C1y C     4.4795  -13.3858
            6   C1y C     5.1633  -14.6012
            7   O1a O     6.5661  -14.6171
            8   C1y C     4.4685  -14.1932
            9   C1b C     3.7807  -12.9736
            10  O1a O     5.1582  -15.4120
            11  O1a O     3.7663  -14.5888
            12  O1a O     3.0710  -13.3758
            13  C1y C     5.8616  -11.4916
            14  C1y C     5.8651  -10.6904
            15  C1y C     6.5601  -11.8971
            16  C2y C     5.0948  -11.7392
            17  C1y C     5.1017  -10.4359
            18  C2y C     6.5739  -10.2842
            19  O2x O     7.2657  -11.5019
            20  C2x C     4.6307  -11.0821
            21  C1b C     4.6052  -12.3044
            22  O7x O     5.3121   -9.6519
            23  C7x C     6.3568   -9.5043
            24  C2x C     7.2692  -10.6973
            25  O7x O     6.8009   -8.8299
            26  O7a O     3.5603  -12.3000
            27  S2a S     2.1167  -12.3042
            28  C7a C     2.8395  -11.8875
            29  O7a O     2.8395  -11.0542
            30  C1a C     1.3939  -11.8875
BOND        33
            1     9  12 1
            2     2   1 1 #Up
            3     2   3 1
            4     2   4 1
            5    13  14 1
            6    13  15 1
            7    13  16 1
            8    14  17 1
            9    14  18 1
            10   15  19 1
            11   16  20 2
            12   16  21 1
            13   17  22 1
            14   18  23 1
            15   18  24 2
            16   23  25 2
            17   17  20 1
            18   19  24 1
            19   22  23 1
            20    3   5 1
            21   21  26 1
            22   15   1 1 #Up
            23    4   6 1
            24    4   7 1 #Down
            25    5   8 1
            26    5   9 1 #Up
            27    6  10 1 #Up
            28   27  28 1
            29   28  26 1
            30    8  11 1 #Down
            31   28  29 2
            32    6   8 1
            33   27  30 1


entry: C09796
name: --- - Plumericin
formula: C15H14O6
kcf:
ATOM        21
            1   C1z C     5.0599   -7.5717
            2   C1y C     5.8579   -7.3199
            3   C1y C     5.3158   -8.3663
            4   C2x C     4.5730   -6.9020
            5   O7x O     4.2275   -7.5682
            6   C1y C     5.8579   -6.4875
            7   C1y C     6.5870   -7.7345
            8   C2y C     4.6385   -8.8608
            9   O2x O     6.1586   -8.4600
            10  C2x C     5.0634   -6.2247
            11  C7x C     3.9647   -8.3628
            12  C2y C     6.5870   -6.0626
            13  O2x O     7.3083   -7.3199
            14  C2b C     4.6350   -9.6967
            15  O7x O     3.1667   -8.6186
            16  C2x C     7.3083   -6.4806
            17  C7a C     6.5870   -5.2233
            18  C1a C     5.3572  -10.1181
            19  O7a O     7.3083   -4.8053
            20  O7a O     5.8579   -4.8087
            21  C1a C     8.0339   -5.2233
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   11  15 2
            15   12  16 2
            16   12  17 1
            17   14  18 1
            18   17  19 1
            19   17  20 2
            20   19  21 1
            21    6  10 1
            22    7   9 1
            23    8  11 1
            24   13  16 1


entry: C09797
name: --- - Plumieride
formula: C21H26O12
kcf:
ATOM        33
            1   C1z C     7.6418   -7.8836
            2   C1y C     8.4315   -7.6284
            3   C2x C     7.9004   -8.6664
            4   C2x C     7.1556   -7.2147
            5   O7x O     6.8177   -7.8836
            6   C1y C     8.4280   -6.7974
            7   C1y C     9.1487   -8.0422
            8   C2y C     7.2315   -9.1526
            9   C2x C     7.6384   -6.5457
            10  C7x C     6.5625   -8.6664
            11  C2y C     9.1487   -6.3836
            12  O2a O     9.1522   -8.8698
            13  O2x O     9.8659   -7.6284
            14  C1c C     7.2315   -9.9836
            15  O7x O     5.7728   -8.9250
            16  C2x C     9.8659   -6.7974
            17  C7a C     9.1522   -5.5526
            18  C1y C     9.8659   -9.2836
            19  C1a C     7.9522  -10.3940
            20  O1a O     6.5142  -10.3974
            21  O7a O     9.8659   -5.1422
            22  O7a O     8.4349   -5.1422
            23  O2x O     9.8625  -10.1112
            24  C1y C    10.5866   -8.8698
            25  C1a C    10.5832   -5.5526
            26  C1y C    10.5797  -10.5284
            27  C1y C    11.3039   -9.2905
            28  O1a O    10.5935   -8.0388
            29  C1y C    11.3004  -10.1181
            30  C1b C    10.5763  -11.3560
            31  O1a O    12.0246   -8.8767
            32  O1a O    12.0177  -10.5353
            33  O1a O    11.2891  -11.7714
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    7  13 1
            13    8  14 1
            14   10  15 2
            15   11  16 2
            16   11  17 1
            17   18  12 1 #Up
            18   14  19 1 #Down
            19   14  20 1
            20   17  21 1
            21   17  22 2
            22   18  23 1
            23   18  24 1
            24   21  25 1
            25   23  26 1
            26   24  27 1
            27   24  28 1 #Down
            28   26  29 1
            29   26  30 1 #Up
            30   27  31 1 #Up
            31   29  32 1 #Down
            32    6   9 1
            33    8  10 1
            34   13  16 1
            35   27  29 1
            36   30  33 1


entry: C09798
name: --- - Scandoside methyl ester
formula: C17H24O11
kcf:
ATOM        28
            1   C1b C     2.5328  -11.9323
            2   C2y C     3.2389  -11.5240
            3   O1a O     1.8267  -11.5240
            4   C1y C     4.0245  -11.2764
            5   C1y C     4.0245  -10.4538
            6   C1y C     4.7299  -11.6826
            7   C2y C     4.7367  -10.0475
            8   C1y C     3.2389  -10.1951
            9   O2x O     5.4353  -11.2799
            10  C2x C     2.7576  -10.8599
            11  C2x C     5.4388  -10.4607
            12  C7a C     4.7367   -9.2249
            13  O1a O     2.6645   -9.6172
            14  O7a O     5.4422   -8.8186
            15  O7a O     4.0279   -8.8186
            16  C1a C     6.1477   -9.2214
            17  O2a O     4.7201  -12.6367
            18  C1y C     3.8507  -13.1237
            19  O2x O     3.1456  -12.7085
            20  C1y C     3.8458  -13.9464
            21  C1y C     2.4283  -13.1144
            22  C1y C     3.1298  -14.3504
            23  O1a O     4.5540  -14.3632
            24  C1y C     2.4204  -13.9354
            25  C1b C     1.7232  -12.6993
            26  O1a O     3.1249  -15.1731
            27  O1a O     1.7073  -14.3411
            28  O1a O     1.0139  -13.1021
BOND        30
            1     8  13 1 #Up
            2    12  14 1
            3    12  15 2
            4    14  16 1
            5     8  10 1
            6     9  11 1
            7     1   2 1
            8     6  17 1 #Up
            9     1   3 1
            10    4   5 1
            11    4   6 1
            12    4   2 1
            13    5   7 1
            14    5   8 1
            15    6   9 1
            16    2  10 2
            17    7  11 2
            18   18  17 1 #Up
            19   18  19 1
            20   18  20 1
            21   19  21 1
            22   20  22 1
            23   20  23 1 #Down
            24   21  24 1
            25   21  25 1 #Up
            26   22  26 1 #Up
            27   24  27 1 #Down
            28   22  24 1
            29    7  12 1
            30   25  28 1


entry: C09799
name: --- - Specionin
formula: C20H26O9
kcf:
ATOM        29
            1   C1z C    11.1207   -8.5547
            2   C1y C    11.9152   -8.3030
            3   C1y C    10.6751   -7.8436
            4   O2x O    10.2814   -8.5900
            5   C1b C    10.7165   -9.2941
            6   C1z C    11.9186   -7.4671
            7   C1y C    12.6374   -8.7245
            8   C1y C    11.1207   -7.2009
            9   O1a O     9.8806   -9.3182
            10  C1x C    12.6512   -7.0526
            11  O1a O    11.9152   -6.6277
            12  O2x O    13.3664   -8.3134
            13  O2a O    12.6305   -9.5603
            14  C1y C    13.3733   -7.4775
            15  C1b C    13.3560   -9.9887
            16  O2a O    14.0988   -7.0629
            17  C1a C    14.0816   -9.5707
            18  C1b C    14.8168   -7.4913
            19  C1a C    15.5492   -7.0733
            20  O7a O    10.8605   -6.4094
            21  C7a C    10.0272   -6.4171
            22  C8y C     9.6038   -5.7023
            23  O7a O     9.6172   -7.1437
            24  C8x C    10.0161   -4.9806
            25  C8x C     9.5928   -4.2617
            26  C8y C     8.7595   -4.2694
            27  C8x C     8.3495   -4.9960
            28  C8x C     8.7728   -5.7149
            29  O1a O     8.3361   -3.5505
BOND        32
            1     6  11 1 #Up
            2     7  12 1
            3     7  13 1 #Up
            4    10  14 1
            5    13  15 1
            6    14  16 1 #Up
            7    15  17 1
            8    16  18 1
            9    18  19 1
            10    3   4 1
            11    6   8 1
            12   12  14 1
            13    8  20 1 #Up
            14    1   2 1
            15   20  21 1
            16    1   3 1
            17   21  22 1
            18    1   4 1
            19   21  23 2
            20    1   5 1 #Down
            21    2   6 1
            22    2   7 1
            23    3   8 1
            24    5   9 1
            25   22  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  22 1
            31    6  10 1
            32   26  29 1


entry: C09800
name: --- - Swertiamarin
formula: C16H22O10
kcf:
ATOM        26
            1   O2a O     4.6736  -12.5922
            2   C1y C     3.8982  -13.1174
            3   O2x O     3.1917  -12.6979
            4   C1y C     3.8890  -13.9353
            5   C1y C     2.4835  -13.0968
            6   C1y C     3.1744  -14.3385
            7   O1a O     4.5998  -14.3549
            8   C1y C     2.4696  -13.9160
            9   C1b C     1.7769  -12.6773
            10  O1a O     3.1634  -15.1594
            11  O1a O     1.7549  -14.3232
            12  O1a O     1.0619  -13.0816
            13  C1y C     3.9682  -11.2762
            14  C1z C     3.9717  -10.4569
            15  C1y C     4.6772  -11.6858
            16  C2b C     3.2594  -11.6823
            17  C2y C     4.6841  -10.0473
            18  C1x C     3.2628  -10.0473
            19  O1a O     3.9682   -9.6342
            20  O2x O     5.3902  -11.2796
            21  C2a C     2.5504  -11.2727
            22  C2x C     5.3936  -10.4638
            23  C7x C     4.6841   -9.2280
            24  C1x C     3.2628   -9.2280
            25  O7x O     3.9751   -8.8184
            26  O7x O     5.3971   -8.8184
BOND        28
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1 #Down
            6     5   8 1
            7     5   9 1 #Up
            8     6  10 1 #Up
            9     8  11 1 #Down
            10    6   8 1
            11    9  12 1
            12    2   1 1 #Up
            13   13  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   16  21 2
            21   17  22 2
            22   17  23 1
            23   18  24 1
            24   23  25 1
            25   23  26 2
            26   20  22 1
            27   24  25 1
            28   15   1 1 #Up


entry: C09801
name: --- - Valtratum - Valtrate
formula: C22H30O8
kcf:
ATOM        30
            1   C1z C     8.0624  -10.0440
            2   C1y C     8.8589   -9.7991
            3   C1y C     7.5822   -9.3734
            4   C1x C     8.0624  -10.8716
            5   O2x O     7.3417  -10.4578
            6   C2y C     8.8658   -8.9681
            7   C1y C     9.5727  -10.2164
            8   C2x C     8.0762   -8.7095
            9   O7a O     6.7512   -9.3745
            10  C2y C     9.5865   -8.5612
            11  O2x O    10.2934   -9.8095
            12  O7a O     9.5658  -11.0440
            13  C7a C     6.3375   -8.6532
            14  C2x C    10.2969   -8.9819
            15  C1b C     9.5900   -7.7336
            16  C7a C    10.2796  -11.4543
            17  C1b C     5.5109   -8.6608
            18  O7a O     6.7486   -7.9349
            19  O7a O    10.3107   -7.3267
            20  C1b C    10.9934  -11.0371
            21  O7a O    10.2831  -12.2819
            22  C1c C     5.0955   -7.9424
            23  C7a C    11.0176   -7.7440
            24  C1c C    11.7107  -11.4509
            25  C1a C     4.2688   -7.9499
            26  C1a C     5.5066   -7.2241
            27  C1a C    11.7383   -7.3405
            28  O7a O    11.0107   -8.5750
            29  C1a C    12.4245  -11.0336
            30  C1a C    11.7107  -12.2784
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
            7     3   8 1
            8     3   9 1 #Up
            9     6  10 1
            10    7  11 1
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   19  23 1
            23   20  24 1
            24   22  25 1
            25   22  26 1
            26   23  27 1
            27   23  28 2
            28   24  29 1
            29   24  30 1
            30    4   5 1
            31    6   8 2
            32   11  14 1


entry: C09802
name: --- - Verbenalin - Cornin (glycoside)
formula: C17H24O10
kcf:
ATOM        27
            1   O2a O     4.6709  -12.5949
            2   C1y C     3.9001  -13.1744
            3   O2x O     3.1900  -12.7608
            4   C1y C     3.8991  -13.9971
            5   C1y C     2.4819  -13.1718
            6   C1y C     3.1850  -14.4045
            7   O1a O     4.6045  -14.4118
            8   C1y C     2.4749  -13.9911
            9   C1b C     1.7676  -12.7583
            10  O1a O     3.1810  -15.2255
            11  O1a O     1.7626  -14.4020
            12  O1a O     1.0602  -13.1645
            13  C1y C     3.9529  -11.2699
            14  C1y C     3.9564  -10.4473
            15  C1y C     4.6583  -11.6831
            16  C1y C     3.1784  -11.5176
            17  C2y C     4.6721  -10.0445
            18  C5x C     3.1819  -10.1962
            19  O2x O     5.3749  -11.2803
            20  C1x C     2.6930  -10.8534
            21  C1a C     2.5284  -11.9736
            22  C2x C     5.3818  -10.4611
            23  C7a C     4.6790   -9.2253
            24  O5x O     2.5999   -9.6108
            25  O7a O     5.3887   -8.8156
            26  O7a O     3.9701   -8.8156
            27  C1a C     6.0941   -9.2253
BOND        29
            1     4   6 1
            2     4   7 1 #Down
            3     5   8 1
            4     5   9 1 #Up
            5     6  10 1 #Up
            6     8  11 1 #Down
            7     6   8 1
            8     9  12 1
            9     2   1 1 #Up
            10    2   3 1
            11    2   4 1
            12    3   5 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 2
            22   17  23 1
            23   18  24 2
            24   23  25 1
            25   23  26 2
            26   25  27 1
            27   18  20 1
            28   19  22 1
            29   15   1 1 #Up


entry: C09803
name: --- - Neoastilbin - Astilbin - (2S,3S)-Taxifolin 3-rhamnoside
formula: C21H22O11
kcf:
ATOM        32
            1   C1y C     4.3837  -11.3866
            2   C1y C     4.3803  -12.2142
            3   O2x O     3.6734  -10.9728
            4   C5x C     3.6665  -12.6211
            5   O2a O     5.1182  -12.6315
            6   C8y C     2.9561  -11.3832
            7   C8y C     2.9527  -12.2073
            8   O5x O     3.6630  -13.4487
            9   C1y C     5.8906  -13.1280
            10  C8x C     2.2458  -10.9694
            11  C8y C     2.2458  -12.6211
            12  C1y C     6.6079  -12.7177
            13  O2x O     5.8872  -13.9522
            14  C8y C     1.5286  -11.3832
            15  C8x C     1.5286  -12.2073
            16  O1a O     2.2458  -13.4453
            17  C1y C     7.3217  -13.1349
            18  O1a O     6.6113  -11.8935
            19  C1y C     6.6010  -14.3659
            20  O1a O     0.8148  -10.9694
            21  C1y C     7.3148  -13.9556
            22  O1a O     8.0389  -12.7246
            23  C1a C     6.5975  -15.1935
            24  O1a O     8.0286  -14.3728
            25  C8y C     5.0998  -10.9770
            26  C8x C     5.1044  -10.1556
            27  C8x C     5.8113  -11.3970
            28  C8y C     5.8182   -9.7453
            29  C8x C     6.5286  -10.9866
            30  C8y C     6.5320  -10.1625
            31  O1a O     5.8217   -8.9211
            32  O1a O     7.2492   -9.7522
BOND        35
            1    11  16 1
            2    12  17 1
            3    12  18 1 #Down
            4    13  19 1
            5    14  20 1
            6    17  21 1
            7    17  22 1 #Down
            8    19  23 1 #Down
            9    21  24 1 #Up
            10    6   7 2
            11   14  15 1
            12   19  21 1
            13    1   2 1
            14    1   3 1
            15    2   4 1
            16    2   5 1 #Down
            17    3   6 1
            18    4   7 1
            19    4   8 2
            20    1  25 1 #Up
            21    9   5 1 #Up
            22    6  10 1
            23    7  11 1
            24    9  12 1
            25    9  13 1
            26   10  14 2
            27   11  15 2
            28   25  26 1
            29   25  27 2
            30   26  28 2
            31   27  29 1
            32   28  30 1
            33   28  31 1
            34   30  32 1
            35   29  30 2


entry: C09804
name: --- - (+)-Iridodial
formula: C10H16O2
kcf:
ATOM        12
            1   C1y C    11.2707  -10.2642
            2   C1y C    11.2741  -11.0953
            3   C1x C    10.4776  -10.0159
            4   C2y C    12.0017   -9.8608
            5   C1y C    10.4879  -11.3608
            6   C1y C    11.9879  -11.5159
            7   C1x C     9.9914  -10.6918
            8   C2x C    12.7155  -10.2780
            9   C1a C    12.0086   -9.0332
            10  O2x O    12.7086  -11.1056
            11  O1a O    11.9810  -12.3435
            12  C1a C    10.2415  -12.1481
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 1
            7     4   8 2
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    5   7 1
            12    8  10 1
            13    5  12 1 #Up


entry: C09805
name: --- - Neoeriocitrin - Eriodictyol 7-O-neohesperidoside
formula: C27H32O15
kcf:
ATOM        42
            1   C8y C     5.8388  -10.7418
            2   C8y C     5.8353  -11.5487
            3   O2x O     6.5422  -10.3384
            4   C8x C     5.1422  -10.3384
            5   C5x C     6.5353  -11.9556
            6   C8y C     5.1422  -11.9522
            7   C1y C     7.2388  -10.7487
            8   C8y C     4.4388  -10.7418
            9   C1x C     7.2353  -11.5556
            10  O5x O     6.5319  -12.7660
            11  C8x C     4.4388  -11.5487
            12  O1a O     5.1457  -12.7625
            13  O2a O     3.7353  -10.3315
            14  C1y C     2.8871  -10.7246
            15  C1y C     2.8871  -11.5315
            16  O2x O     2.1905  -10.3211
            17  O2a O     3.6250  -12.0866
            18  C1y C     2.1905  -11.9384
            19  C1y C     1.4836  -10.7246
            20  C1y C     3.6319  -13.4453
            21  C1y C     1.4836  -11.5315
            22  O1a O     2.1905  -12.7453
            23  C1b C     0.7871  -10.3211
            24  C1y C     4.3319  -13.8487
            25  O2x O     2.9284  -13.8487
            26  O1a O     0.7871  -11.9384
            27  O1a O     0.0871  -10.7246
            28  C1y C     4.3319  -14.6591
            29  O1a O     5.0284  -13.4453
            30  C1y C     2.9284  -14.6591
            31  C1y C     3.6319  -15.0625
            32  O1a O     5.0284  -15.0625
            33  C1a C     2.2284  -15.0625
            34  O1a O     3.6319  -15.8694
            35  C8y C     7.9422  -10.3453
            36  C8x C     7.9422   -9.5384
            37  C8x C     8.6388  -10.7556
            38  C8y C     8.6457   -9.1384
            39  C8x C     9.3388  -10.3556
            40  C8y C     9.3422   -9.5453
            41  O1a O     8.6491   -8.3315
            42  O1a O    10.0457   -9.1453
BOND        46
            1     5   9 1
            2     5  10 2
            3     6  11 2
            4     6  12 1
            5     8  13 1
            6    14  13 1 #Up
            7    14  15 1
            8    14  16 1
            9    15  17 1 #Down
            10   15  18 1
            11   16  19 1
            12   20  17 1 #Up
            13   18  21 1
            14   18  22 1 #Up
            15   19  23 1 #Up
            16   20  24 1
            17   20  25 1
            18   21  26 1 #Down
            19   23  27 1
            20   24  28 1
            21   24  29 1 #Down
            22   25  30 1
            23   28  31 1
            24   28  32 1 #Down
            25   30  33 1 #Down
            26   31  34 1 #Up
            27    7   9 1
            28    8  11 1
            29   19  21 1
            30   30  31 1
            31    7  35 1 #Down
            32    1   2 2
            33    1   3 1
            34    1   4 1
            35    2   5 1
            36    2   6 1
            37    3   7 1
            38    4   8 2
            39   35  36 1
            40   35  37 2
            41   36  38 2
            42   37  39 1
            43   38  40 1
            44   38  41 1
            45   40  42 1
            46   39  40 2


entry: C09806
name: --- - Neohesperidin - Hesperetin 7-O-neohesperidoside
formula: C28H34O15
kcf:
ATOM        43
            1   C8y C     5.4092  -10.7435
            2   C8y C     5.4057  -11.5504
            3   O2x O     6.1126  -10.3401
            4   C8x C     4.7126  -10.3401
            5   C5x C     6.1057  -11.9573
            6   C8y C     4.7126  -11.9539
            7   C1y C     6.8092  -10.7504
            8   C8y C     4.0092  -10.7435
            9   C1x C     6.8057  -11.5573
            10  O5x O     6.1023  -12.7677
            11  C8x C     4.0092  -11.5504
            12  O1a O     4.7161  -12.7642
            13  O2a O     3.3057  -10.3332
            14  C1y C     2.4574  -10.7263
            15  C1y C     2.4574  -11.5332
            16  O2x O     1.7609  -10.3228
            17  O2a O     3.1954  -12.0884
            18  C1y C     1.7609  -11.9401
            19  C1y C     1.0540  -10.7263
            20  C1y C     3.2023  -13.4470
            21  C1y C     1.0540  -11.5332
            22  O1a O     1.7609  -12.7470
            23  C1b C     0.3574  -10.3228
            24  C1y C     3.9023  -13.8504
            25  O2x O     2.4988  -13.8504
            26  O1a O     0.3574  -11.9401
            27  O1a O    -0.3426  -10.7263
            28  C1y C     3.9023  -14.6608
            29  O1a O     4.5988  -13.4470
            30  C1y C     2.4988  -14.6608
            31  C1y C     3.2023  -15.0642
            32  O1a O     4.5988  -15.0642
            33  C1a C     1.7988  -15.0642
            34  O1a O     3.2023  -15.8711
            35  C8y C     7.5126  -10.3470
            36  C8x C     7.5126   -9.5401
            37  C8x C     8.2092  -10.7573
            38  C8y C     8.2161   -9.1401
            39  C8x C     8.9092  -10.3573
            40  C8y C     8.9126   -9.5470
            41  O1a O     8.2195   -8.3332
            42  O2a O     9.6161   -9.1470
            43  C1a C    10.3264   -9.5642
BOND        47
            1     5  10 2
            2     6  11 2
            3     6  12 1
            4     8  13 1
            5    14  13 1 #Up
            6    14  15 1
            7    14  16 1
            8    15  17 1 #Down
            9    15  18 1
            10   16  19 1
            11   20  17 1 #Up
            12   18  21 1
            13   18  22 1 #Up
            14   19  23 1 #Up
            15   20  24 1
            16   20  25 1
            17   21  26 1 #Down
            18   23  27 1
            19   24  28 1
            20   24  29 1 #Down
            21   25  30 1
            22   28  31 1
            23   28  32 1 #Down
            24   30  33 1 #Down
            25   31  34 1 #Up
            26    7   9 1
            27    8  11 1
            28   19  21 1
            29   30  31 1
            30    7  35 1 #Down
            31    1   2 2
            32    1   3 1
            33    1   4 1
            34    2   5 1
            35    2   6 1
            36    3   7 1
            37    4   8 2
            38    5   9 1
            39   35  36 1
            40   35  37 2
            41   36  38 2
            42   37  39 1
            43   38  40 1
            44   38  41 1
            45   40  42 1
            46   42  43 1
            47   39  40 2


entry: C09807
name: --- - Odoratol
formula: C17H18O5
kcf:
ATOM        22
            1   C8y C    -1.1035   -0.8621
            2   C8y C    -1.1035   -0.0345
            3   C8x C    -1.8172   -1.2759
            4   C5a C    -0.3897   -1.2759
            5   C8x C    -1.8172    0.3828
            6   O1a O    -0.3828    0.3828
            7   C8x C    -2.5379   -0.8621
            8   C1c C     0.3276   -0.8621
            9   O5a O    -0.3897   -2.1000
            10  C8y C    -2.5379   -0.0345
            11  C1b C     0.3276   -0.0379
            12  O1a O     1.0414   -1.2759
            13  O2a O    -3.2552    0.3793
            14  C8y C     1.0414    0.3724
            15  C1a C    -3.9690   -0.0345
            16  C8x C     1.7552   -0.0414
            17  C8x C     1.0414    1.1966
            18  C8x C     2.4690    0.3724
            19  C8x C     1.7552    1.6103
            20  C8y C     2.4690    1.1966
            21  O2a O     3.1828    1.6103
            22  C1a C     3.8966    1.1966
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    8  11 1
            11    8  12 1 #Either
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22    7  10 1
            23   19  20 1


entry: C09808
name: --- - Phellamurin - 8-Prenyldihydrokaempferol 7-glucoside
formula: C26H30O11
kcf:
ATOM        37
            1   C8y C     5.8650  -12.5066
            2   C8y C     5.1581  -12.0928
            3   C8y C     5.8615  -13.3273
            4   O2x O     6.5788  -12.0962
            5   C8y C     4.4477  -12.5066
            6   C1b C     5.1615  -11.2721
            7   C5x C     6.5719  -13.7376
            8   C8y C     5.1581  -13.7342
            9   C1y C     7.2857  -12.5135
            10  O2a O     3.7339  -12.0893
            11  C8x C     4.4477  -13.3273
            12  C2b C     5.8719  -10.8652
            13  C1y C     7.2822  -13.3342
            14  O5x O     6.5684  -14.5583
            15  O1a O     5.1615  -14.5549
            16  C1y C     2.8374  -12.5238
            17  C2c C     5.8719  -10.0445
            18  O1a O     7.9926  -13.7445
            19  O2x O     2.1305  -12.1100
            20  C1y C     2.8374  -13.3445
            21  C1a C     6.5822   -9.6342
            22  C1a C     5.1615   -9.6307
            23  C1y C     1.4133  -12.5238
            24  C1y C     2.1305  -13.7514
            25  O1a O     3.5477  -13.7514
            26  C1y C     1.4133  -13.3445
            27  C1b C     0.7029  -12.1100
            28  O1a O     2.1305  -14.5721
            29  O1a O     0.7029  -13.7514
            30  O1a O    -0.0074  -12.5238
            31  C8y C     8.0030  -12.1060
            32  C8x C     8.7098  -12.5204
            33  C8x C     7.9995  -11.2859
            34  C8x C     9.4236  -12.1100
            35  C8x C     8.7167  -10.8790
            36  C8y C     9.4270  -11.2893
            37  O1a O    10.1374  -10.8859
BOND        40
            1     3   8 1
            2     4   9 1
            3     5  10 1
            4     5  11 1
            5     6  12 1
            6     7  13 1
            7     7  14 2
            8     8  15 1
            9    16  10 1 #Up
            10   12  17 2
            11   13  18 1 #Up
            12   16  19 1
            13   16  20 1
            14   17  21 1
            15   17  22 1
            16   19  23 1
            17   20  24 1
            18   20  25 1 #Down
            19   23  26 1
            20   23  27 1 #Up
            21   24  28 1 #Up
            22   26  29 1 #Down
            23   27  30 1
            24    8  11 2
            25    9  13 1
            26   24  26 1
            27    9  31 1 #Down
            28    1   2 1
            29    1   3 2
            30    1   4 1
            31    2   5 2
            32    2   6 1
            33    3   7 1
            34   31  32 2
            35   31  33 1
            36   32  34 1
            37   33  35 2
            38   34  36 2
            39   36  37 1
            40   35  36 1


entry: C09809
name: --- - Cyclohex-2,5-diene-1-carboxyl-CoA
formula: C28H42N7O17P3S
kcf:
ATOM        56
            1   N4y N     0.4897    2.9138
            2   C1y C     0.1759    1.6035
            3   C8y C    -0.8310    2.9138
            4   C8x C     0.4897    3.6793
            5   O2x O    -0.4552    2.0586
            6   C1y C    -0.0517    0.8862
            7   C8y C    -0.8310    3.6793
            8   N5x N    -1.5000    2.5310
            9   N5x N    -0.1724    4.0621
            10  C1y C    -1.0690    1.6103
            11  C1y C    -0.8276    0.8862
            12  O1a O     0.3862    0.2759
            13  C8y C    -1.5000    4.0586
            14  C8x C    -2.1552    2.9138
            15  C1b C    -1.7724    1.8310
            16  O2b O    -1.2103    0.3483
            17  N5x N    -2.1552    3.6793
            18  N1a N    -1.5035    4.8103
            19  O2b O    -2.8069    1.3448
            20  P1b P    -2.0207    0.3517
            21  P1b P    -4.0207    1.3276
            22  O1c O    -1.9621    1.0759
            23  O1c O    -2.7586    0.3310
            24  O3b O    -2.0241   -0.4069
            25  O2c O    -4.0207   -0.2724
            26  O1c O    -4.0138    2.1000
            27  O3b O    -4.7724    1.3448
            28  P1b P    -4.0138   -1.8103
            29  O2b O    -3.2241   -1.7966
            30  O1c O    -4.0276   -2.7069
            31  O3b O    -4.7690   -1.7966
            32  C1b C    -2.5724   -1.4207
            33  C1d C    -1.9172   -1.7966
            34  C1c C    -1.2621   -1.4207
            35  C1a C    -1.9103   -2.5000
            36  C1a C    -1.9310   -1.0172
            37  C5a C    -0.6103   -1.7966
            38  O1a O    -1.2621   -0.6586
            39  N1b N     0.0517   -1.4207
            40  O5a O    -0.6103   -2.5517
            41  C1b C     0.7000   -1.7966
            42  C1b C     1.3586   -1.4207
            43  C5a C     2.0103   -1.7966
            44  N1b N     2.6690   -1.4207
            45  O5a O     2.0103   -2.5517
            46  C1b C     3.3207   -1.7966
            47  C1b C     3.9828   -1.4207
            48  S2a S     4.6345   -1.8035
            49  C5a C     5.2966   -1.4276
            50  C1y C     5.9517   -1.8103
            51  O5a O     5.3000   -0.6655
            52  C2x C     5.9483   -2.5690
            53  C2x C     6.6138   -1.4310
            54  C2x C     6.6069   -2.9448
            55  C2x C     7.2690   -1.8172
            56  C1x C     7.2655   -2.5724
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 2
            54   53  55 2
            55   54  56 1
            56    7   9 1
            57   10  11 1
            58   14  17 1
            59   55  56 1


entry: C09810
name: --- - Cyclohex-1,4-diene-1-carboxyl-CoA
formula: C28H42N7O17P3S
kcf:
ATOM        56
            1   N4y N     0.4897    2.9138
            2   C1y C     0.1759    1.6035
            3   C8y C    -0.8310    2.9138
            4   C8x C     0.4897    3.6793
            5   O2x O    -0.4552    2.0586
            6   C1y C    -0.0517    0.8862
            7   C8y C    -0.8310    3.6793
            8   N5x N    -1.5000    2.5310
            9   N5x N    -0.1724    4.0621
            10  C1y C    -1.0690    1.6103
            11  C1y C    -0.8276    0.8862
            12  O1a O     0.3862    0.2759
            13  C8y C    -1.5000    4.0586
            14  C8x C    -2.1552    2.9138
            15  C1b C    -1.7724    1.8310
            16  O2b O    -1.2103    0.3483
            17  N5x N    -2.1552    3.6793
            18  N1a N    -1.5035    4.8103
            19  O2b O    -2.8069    1.3448
            20  P1b P    -2.0207    0.3517
            21  P1b P    -4.0207    1.3276
            22  O1c O    -1.9621    1.0759
            23  O1c O    -2.7586    0.3310
            24  O3b O    -2.0241   -0.4069
            25  O2c O    -4.0207   -0.2724
            26  O1c O    -4.0138    2.1000
            27  O3b O    -4.7724    1.3448
            28  P1b P    -4.0138   -1.8103
            29  O2b O    -3.2241   -1.7966
            30  O1c O    -4.0276   -2.7069
            31  O3b O    -4.7690   -1.7966
            32  C1b C    -2.5724   -1.4207
            33  C1d C    -1.9172   -1.7966
            34  C1c C    -1.2621   -1.4207
            35  C1a C    -1.9103   -2.5000
            36  C1a C    -1.9310   -1.0172
            37  C5a C    -0.6103   -1.7966
            38  O1a O    -1.2621   -0.6586
            39  N1b N     0.0517   -1.4207
            40  O5a O    -0.6103   -2.5517
            41  C1b C     0.7000   -1.7966
            42  C1b C     1.3586   -1.4207
            43  C5a C     2.0103   -1.7966
            44  N1b N     2.6690   -1.4207
            45  O5a O     2.0103   -2.5517
            46  C1b C     3.3207   -1.7966
            47  C1b C     3.9828   -1.4207
            48  S2a S     4.6345   -1.8035
            49  C5a C     5.2966   -1.4276
            50  C2y C     5.9517   -1.8103
            51  O5a O     5.3000   -0.6655
            52  C1x C     5.9483   -2.5690
            53  C2x C     6.6138   -1.4310
            54  C2x C     6.6069   -2.9448
            55  C1x C     7.2690   -1.8172
            56  C2x C     7.2655   -2.5724
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 1
            54   53  55 1
            55   54  56 2
            56    7   9 1
            57   10  11 1
            58   14  17 1
            59   55  56 1


entry: C09811
name: --- - Cyclohex-1-ene-1-carboxyl-CoA
formula: C28H44N7O17P3S
kcf:
ATOM        56
            1   N4y N     0.4897    2.9138
            2   C1y C     0.1759    1.6035
            3   C8y C    -0.8310    2.9138
            4   C8x C     0.4897    3.6793
            5   O2x O    -0.4552    2.0586
            6   C1y C    -0.0517    0.8862
            7   C8y C    -0.8310    3.6793
            8   N5x N    -1.5000    2.5310
            9   N5x N    -0.1724    4.0621
            10  C1y C    -1.0690    1.6103
            11  C1y C    -0.8276    0.8862
            12  O1a O     0.3862    0.2759
            13  C8y C    -1.5000    4.0586
            14  C8x C    -2.1552    2.9138
            15  C1b C    -1.7724    1.8310
            16  O2b O    -1.2103    0.3483
            17  N5x N    -2.1552    3.6793
            18  N1a N    -1.5035    4.8103
            19  O2b O    -2.8069    1.3448
            20  P1b P    -2.0207    0.3517
            21  P1b P    -4.0207    1.3276
            22  O1c O    -1.9621    1.0759
            23  O1c O    -2.7586    0.3310
            24  O3b O    -2.0241   -0.4069
            25  O2c O    -4.0207   -0.2724
            26  O1c O    -4.0138    2.1000
            27  O3b O    -4.7724    1.3448
            28  P1b P    -4.0138   -1.8103
            29  O2b O    -3.2241   -1.7966
            30  O1c O    -4.0276   -2.7069
            31  O3b O    -4.7690   -1.7966
            32  C1b C    -2.5724   -1.4207
            33  C1d C    -1.9172   -1.7966
            34  C1c C    -1.2621   -1.4207
            35  C1a C    -1.9103   -2.5000
            36  C1a C    -1.9310   -1.0172
            37  C5a C    -0.6103   -1.7966
            38  O1a O    -1.2621   -0.6586
            39  N1b N     0.0517   -1.4207
            40  O5a O    -0.6103   -2.5517
            41  C1b C     0.7000   -1.7966
            42  C1b C     1.3586   -1.4207
            43  C5a C     2.0103   -1.7966
            44  N1b N     2.6690   -1.4207
            45  O5a O     2.0103   -2.5517
            46  C1b C     3.3207   -1.7966
            47  C1b C     3.9828   -1.4207
            48  S2a S     4.6345   -1.8035
            49  C5a C     5.2966   -1.4276
            50  C2y C     5.9517   -1.8103
            51  O5a O     5.3000   -0.6690
            52  C1x C     5.9483   -2.5655
            53  C2x C     6.6103   -1.4276
            54  C1x C     6.6035   -2.9483
            55  C1x C     7.2690   -1.8138
            56  C1x C     7.2655   -2.5724
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 1
            54   53  55 1
            55   54  56 1
            56    7   9 1
            57   10  11 1
            58   14  17 1
            59   55  56 1


entry: C09812
name: --- - 2-Hydroxycyclohexane-1-carboxyl-CoA
formula: C28H46N7O18P3S
kcf:
ATOM        57
            1   N4y N     0.3828    2.9690
            2   C1y C     0.0655    1.6448
            3   C8y C    -0.9586    2.9690
            4   C8x C     0.3828    3.7379
            5   C1y C    -0.1690    0.9103
            6   O2x O    -0.5828    2.0897
            7   C8y C    -0.9586    3.7379
            8   N5x N    -1.6345    2.5724
            9   N5x N    -0.2931    4.1207
            10  C1y C    -0.9517    0.9103
            11  O1a O     0.2759    0.2862
            12  C1y C    -1.2000    1.6448
            13  C8y C    -1.6345    4.1241
            14  C8x C    -2.3000    2.9690
            15  O2b O    -1.3448    0.3586
            16  C1b C    -1.9069    1.8621
            17  N5x N    -2.3000    3.7379
            18  N1a N    -1.6345    4.8828
            19  P1b P    -2.1586    0.3621
            20  O2b O    -2.9552    1.3724
            21  O1c O    -2.1000    1.0931
            22  O1c O    -2.9069    0.3483
            23  O3b O    -2.1621   -0.4000
            24  P1b P    -4.1931    1.3483
            25  O2c O    -4.1931   -0.2655
            26  O1c O    -4.1759    2.1345
            27  O3b O    -4.9483    1.3724
            28  P1b P    -4.1759   -1.8172
            29  O2b O    -3.3793   -1.8069
            30  O1c O    -4.1966   -2.7310
            31  O3b O    -4.9448   -1.8069
            32  C1b C    -2.7172   -1.4276
            33  C1d C    -2.0517   -1.8069
            34  C1c C    -1.4000   -1.4276
            35  C1a C    -2.0448   -2.5241
            36  C1a C    -2.0724   -1.0207
            37  C5a C    -0.7379   -1.8069
            38  O1a O    -1.4000   -0.6552
            39  N1b N    -0.0690   -1.4276
            40  O5a O    -0.7379   -2.5759
            41  C1b C     0.5931   -1.8069
            42  C1b C     1.2552   -1.4276
            43  C5a C     1.9172   -1.8069
            44  N1b N     2.5828   -1.4276
            45  O5a O     1.9172   -2.5759
            46  C1b C     3.2448   -1.8069
            47  C1b C     3.9138   -1.4276
            48  S2a S     4.5759   -1.8069
            49  C5a C     5.2448   -1.4379
            50  C1y C     5.9035   -1.8207
            51  O5a O     5.2483   -0.6655
            52  C1y C     6.5759   -1.4345
            53  C1x C     5.9035   -2.5862
            54  C1x C     7.2414   -1.8172
            55  O1a O     6.5759   -0.6655
            56  C1x C     6.5690   -2.9759
            57  C1x C     7.2379   -2.5897
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   56  57 1


entry: C09813
name: --- - 2-Ketocyclohexane-1-carboxyl-CoA - 2-Oxocyclohexane-1-carbonyl-CoA
formula: C28H44N7O18P3S
kcf:
ATOM        57
            1   N4y N     0.3828    2.9690
            2   C1y C     0.0655    1.6448
            3   C8y C    -0.9586    2.9690
            4   C8x C     0.3828    3.7379
            5   C1y C    -0.1690    0.9103
            6   O2x O    -0.5828    2.0897
            7   C8y C    -0.9586    3.7379
            8   N5x N    -1.6345    2.5724
            9   N5x N    -0.2931    4.1207
            10  C1y C    -0.9517    0.9103
            11  O1a O     0.2759    0.2862
            12  C1y C    -1.2000    1.6448
            13  C8y C    -1.6345    4.1241
            14  C8x C    -2.3000    2.9690
            15  O2b O    -1.3448    0.3586
            16  C1b C    -1.9069    1.8621
            17  N5x N    -2.3000    3.7379
            18  N1a N    -1.6345    4.8828
            19  P1b P    -2.1586    0.3621
            20  O2b O    -2.9552    1.3724
            21  O1c O    -2.1000    1.0931
            22  O1c O    -2.9069    0.3483
            23  O3b O    -2.1621   -0.4000
            24  P1b P    -4.1931    1.3483
            25  O2c O    -4.1931   -0.2655
            26  O1c O    -4.1759    2.1345
            27  O3b O    -4.9483    1.3724
            28  P1b P    -4.1759   -1.8172
            29  O2b O    -3.3793   -1.8069
            30  O1c O    -4.1966   -2.7310
            31  O3b O    -4.9448   -1.8069
            32  C1b C    -2.7172   -1.4276
            33  C1d C    -2.0517   -1.8069
            34  C1c C    -1.4000   -1.4276
            35  C1a C    -2.0448   -2.5241
            36  C1a C    -2.0724   -1.0207
            37  C5a C    -0.7379   -1.8069
            38  O1a O    -1.4000   -0.6552
            39  N1b N    -0.0690   -1.4276
            40  O5a O    -0.7379   -2.5759
            41  C1b C     0.5931   -1.8069
            42  C1b C     1.2552   -1.4276
            43  C5a C     1.9172   -1.8069
            44  N1b N     2.5828   -1.4276
            45  O5a O     1.9172   -2.5759
            46  C1b C     3.2448   -1.8069
            47  C1b C     3.9138   -1.4276
            48  S2a S     4.5759   -1.8069
            49  C5a C     5.2448   -1.4379
            50  C1y C     5.9035   -1.8207
            51  O5a O     5.2483   -0.6655
            52  C5x C     6.5759   -1.4345
            53  C1x C     5.9035   -2.5862
            54  C1x C     7.2414   -1.8172
            55  O5x O     6.5759   -0.6655
            56  C1x C     6.5690   -2.9759
            57  C1x C     7.2379   -2.5897
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 2
            55   53  56 1
            56   54  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   56  57 1


entry: C09814
name: --- - Benzonitrile - Phenyl cyanide - Cyanobenzene
formula: C7H5N
kcf:
ATOM        8
            1   C8y C    -0.0897    0.3621
            2   C8x C    -0.8034   -0.0517
            3   C8x C     0.6241   -0.0517
            4   C3b C    -0.0862    1.1862
            5   C8x C    -0.8034   -0.8759
            6   C8x C     0.6241   -0.8759
            7   N3a N     0.6276    1.5966
            8   C8x C    -0.0897   -1.2897
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 3
            7     5   8 1
            8     6   8 2


entry: C09815
name: --- - Benzamide
formula: C7H7NO
kcf:
ATOM        9
            1   C8y C     0.0000    0.1828
            2   C8x C    -0.7172   -0.2276
            3   C8x C     0.7138   -0.2276
            4   C5a C     0.0000    1.0069
            5   C8x C    -0.7172   -1.0552
            6   C8x C     0.7138   -1.0552
            7   N1a N     0.7172    1.4207
            8   O5a O    -0.7138    1.4207
            9   C8x C     0.0000   -1.4655
BOND        9
            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     4   8 2
            8     5   9 1
            9     6   9 2


entry: C09816
name: --- - Benzylsuccinate - (R)-2-Benzylsuccinate
formula: C11H12O4
kcf:
ATOM        15
            1   C1c C    25.9078  -19.2990
            2   C1b C    24.6962  -19.9954
            3   C1b C    25.9078  -17.8943
            4   C6a C    27.1193  -20.0013
            5   C8y C    24.6903  -21.3942
            6   C6a C    24.6962  -17.1977
            7   O6a O    27.1193  -21.4001
            8   O6a O    28.3309  -19.2990
            9   C8x C    23.4787  -22.0965
            10  C8x C    25.9018  -22.0965
            11  O6a O    23.4846  -17.8943
            12  O6a O    24.6962  -15.7929
            13  C8x C    23.4787  -23.4955
            14  C8x C    25.9018  -23.4955
            15  C8x C    24.6903  -24.1978
BOND        15
            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    9  13 2
            13   10  14 1
            14   13  15 1
            15   14  15 2


entry: C09817
name: --- - Benzylsuccinyl-CoA - (R)-2-Benzylsuccinyl-CoA
formula: C32H46N7O19P3S
kcf:
ATOM        62
            1   N4y N    26.9228  -15.8191
            2   C1y C    26.3839  -18.0670
            3   C8y C    24.6444  -15.8191
            4   C8x C    26.9228  -14.5085
            5   C1y C    25.9858  -19.3166
            6   O2x O    25.2814  -17.3137
            7   C8y C    24.6444  -14.5085
            8   N5x N    23.4929  -16.4868
            9   N5x N    25.7714  -13.8592
            10  C1y C    24.6505  -19.3166
            11  O1a O    26.7391  -20.3761
            12  C1y C    24.2339  -18.0609
            13  C8y C    23.4929  -13.8530
            14  C8x C    22.3659  -15.8191
            15  O2b O    23.9890  -20.2537
            16  C1b C    23.0273  -17.6934
            17  N5x N    22.3659  -14.5085
            18  N1a N    23.4929  -12.5669
            19  P1b P    22.5987  -20.2414
            20  O2b O    21.2511  -18.5325
            21  O1c O    22.6966  -18.9981
            22  O1c O    21.3309  -20.2660
            23  O3b O    22.5925  -21.5399
            24  P1b P    19.1441  -18.5693
            25  O2c O    19.1441  -21.3132
            26  O1c O    19.1809  -17.2341
            27  O3b O    17.8702  -18.5325
            28  P1b P    19.1809  -23.9470
            29  O2b O    20.5283  -23.9286
            30  O1c O    19.1381  -25.5027
            31  O3b O    17.8702  -23.9286
            32  C1b C    21.6554  -23.2856
            33  C1d C    22.7824  -23.9286
            34  C1c C    23.8909  -23.2856
            35  C1a C    22.7947  -25.1474
            36  C1a C    22.7518  -22.5934
            37  C5a C    25.0180  -23.9286
            38  O1a O    23.8909  -21.9747
            39  N1b N    26.1572  -23.2856
            40  O5a O    25.0180  -25.2394
            41  C1b C    27.2781  -23.9286
            42  C1b C    28.3990  -23.2856
            43  C5a C    29.5261  -23.9286
            44  N1b N    30.6591  -23.2856
            45  O5a O    29.5261  -25.2394
            46  C1b C    31.7799  -23.9286
            47  C1b C    32.9192  -23.2856
            48  S2a S    34.0400  -23.9348
            49  C5a C    35.1793  -23.3039
            50  C1c C    36.3003  -23.9531
            51  O5a O    35.1855  -21.9932
            52  C1b C    36.3063  -25.2455
            53  C1b C    37.4271  -23.3039
            54  C8y C    35.1793  -25.8947
            55  C6a C    38.5481  -23.9531
            56  C8x C    34.0645  -25.2394
            57  C8x C    35.1855  -27.1871
            58  O6a O    38.5481  -25.2455
            59  O6a O    39.6751  -23.3039
            60  C8x C    32.9375  -25.8886
            61  C8x C    34.0645  -27.8363
            62  C8x C    32.9375  -27.1871
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   50  49 1
            50   49  51 2
            51   50  52 1 #Up
            52   50  53 1
            53   52  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   55  59 2
            59   56  60 2
            60   57  61 1
            61   60  62 1
            62    7   9 1
            63   10  12 1
            64   14  17 1
            65   61  62 2


entry: C09818
name: --- - E-Phenylitaconyl-CoA - (E)-2-Benzylidenesuccinyl-CoA
formula: C32H44N7O19P3S
kcf:
ATOM        62
            1   N4y N    17.1695  -12.5758
            2   C1y C    16.6306  -14.8236
            3   C8y C    14.8911  -12.5758
            4   C8x C    17.1695  -11.2651
            5   C1y C    16.2325  -16.0732
            6   O2x O    15.5281  -14.0703
            7   C8y C    14.8911  -11.2651
            8   N5x N    13.7396  -13.2435
            9   N5x N    16.0181  -10.6159
            10  C1y C    14.8971  -16.0732
            11  O1a O    16.9858  -17.1328
            12  C1y C    14.4806  -14.8176
            13  C8y C    13.7396  -10.6097
            14  C8x C    12.6125  -12.5758
            15  O2b O    14.2357  -17.0104
            16  C1b C    13.2740  -14.4501
            17  N5x N    12.6125  -11.2651
            18  N1a N    13.7396   -9.3235
            19  P1b P    12.8454  -17.0448
            20  O2b O    11.4978  -15.2892
            21  O1c O    12.8500  -15.8014
            22  O1c O    11.5775  -17.0226
            23  O3b O    12.8392  -18.3432
            24  P1b P     9.3908  -15.3260
            25  O2c O     9.3908  -18.0699
            26  O1c O     9.3809  -13.9908
            27  O3b O     8.1169  -15.2892
            28  P1b P     9.3809  -20.6570
            29  O2b O    10.7750  -20.6852
            30  O1c O     9.3848  -22.2126
            31  O3b O     8.0702  -20.6385
            32  C1b C    11.9020  -20.0422
            33  C1d C    13.0291  -20.6852
            34  C1c C    14.1376  -20.0422
            35  C1a C    13.0413  -21.9041
            36  C1a C    12.9985  -19.3500
            37  C5a C    15.2646  -20.6852
            38  O1a O    14.1376  -18.7314
            39  N1b N    16.4039  -20.0422
            40  O5a O    15.2646  -21.9961
            41  C1b C    17.5247  -20.6852
            42  C1b C    18.6457  -20.0422
            43  C5a C    19.7727  -20.6852
            44  N1b N    20.9058  -20.0422
            45  O5a O    19.7727  -21.9961
            46  C1b C    22.0266  -20.6852
            47  C1b C    23.1659  -20.0422
            48  S2a S    24.2867  -20.6914
            49  C5a C    25.4260  -20.0605
            50  C2c C    26.5470  -20.7097
            51  O5a O    25.4322  -18.7498
            52  C2b C    26.5530  -22.3754
            53  C1b C    27.6738  -20.0605
            54  C6a C    28.7948  -20.7097
            55  O6a O    28.7948  -21.9088
            56  O6a O    29.9218  -20.0605
            57  C8y C    27.7594  -23.0643
            58  C8x C    27.7660  -24.4533
            59  C8x C    28.9818  -25.1475
            60  C8x C    30.1909  -24.4417
            61  C8x C    30.1842  -23.0527
            62  C8x C    28.9684  -22.3585
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   53  54 1
            54   54  55 2
            55   54  56 1
            56    7   9 1
            57   10  12 1
            58   14  17 1
            59   52  57 1
            60   57  58 2
            61   58  59 1
            62   59  60 2
            63   60  61 1
            64   61  62 2
            65   57  62 1


entry: C09819
name: --- - (Hydroxymethylphenyl)succinyl-CoA
formula: C32H46N7O20P3S
kcf:
ATOM        63
            1   N4y N    -0.0724    3.1552
            2   C1y C    -0.3759    1.8862
            3   C8y C    -1.3552    3.1552
            4   C8x C    -0.0724    3.8897
            5   C1y C    -0.5966    1.1862
            6   O2x O    -0.9931    2.3138
            7   C8y C    -1.3552    3.8897
            8   N5x N    -2.0000    2.7759
            9   N5x N    -0.7172    4.2586
            10  C1y C    -1.3483    1.1862
            11  O1a O    -0.1759    0.5897
            12  C1y C    -1.5828    1.8931
            13  C8y C    -2.0000    4.2586
            14  C8x C    -2.6379    3.1552
            15  O2b O    -1.7207    0.6586
            16  C1b C    -2.2621    2.0966
            17  N5x N    -2.6379    3.8897
            18  N1a N    -2.0000    4.9862
            19  P1b P    -2.5035    0.6621
            20  O2b O    -3.2621    1.6276
            21  O1c O    -2.4448    1.3621
            22  O1c O    -3.2172    0.6517
            23  O3b O    -2.5069   -0.0690
            24  P1b P    -4.4483    1.6069
            25  O2c O    -4.4483    0.0621
            26  O1c O    -4.4310    2.3552
            27  O3b O    -5.1690    1.6276
            28  P1b P    -4.4310   -1.4207
            29  O2b O    -3.6690   -1.4103
            30  O1c O    -4.4517   -2.2966
            31  O3b O    -5.1655   -1.4103
            32  C1b C    -3.0345   -1.0483
            33  C1d C    -2.4000   -1.4103
            34  C1c C    -1.7759   -1.0483
            35  C1a C    -2.3931   -2.1000
            36  C1a C    -2.4172   -0.6586
            37  C5a C    -1.1414   -1.4103
            38  O1a O    -1.7759   -0.3103
            39  N1b N    -0.5000   -1.0483
            40  O5a O    -1.1414   -2.1483
            41  C1b C     0.1310   -1.4103
            42  C1b C     0.7621   -1.0483
            43  C5a C     1.3966   -1.4103
            44  N1b N     2.0310   -1.0483
            45  O5a O     1.3966   -2.1483
            46  C1b C     2.6655   -1.4103
            47  C1b C     3.3034   -1.0483
            48  S2a S     3.9379   -1.4138
            49  C5a C     4.5759   -1.0586
            50  C1c C     5.2103   -1.4241
            51  O5a O     4.5793   -0.3207
            52  C1c C     5.2103   -2.1517
            53  C1b C     5.8414   -1.0586
            54  C8y C     4.5793   -2.5172
            55  O1a O     5.8448   -2.5172
            56  C6a C     6.4759   -1.4241
            57  C8x C     3.9483   -2.1517
            58  C8x C     4.5793   -3.2448
            59  O6a O     7.1069   -1.0586
            60  O6a O     6.4759   -2.1517
            61  C8x C     3.3172   -2.5138
            62  C8x C     3.9483   -3.6103
            63  C8x C     3.3172   -3.2448
BOND        66
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   50  49 1 #Down
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 1 #Up
            55   53  56 1
            56   54  57 1
            57   54  58 2
            58   56  59 1
            59   56  60 2
            60   57  61 2
            61   58  62 1
            62   61  63 1
            63    7   9 1
            64   10  12 1
            65   14  17 1
            66   62  63 2


entry: C09820
name: --- - Benzoylsuccinyl-CoA - 2-Benzoylsuccinyl-CoA
formula: C32H44N7O20P3S
kcf:
ATOM        63
            1   N4y N    -0.0724    3.1552
            2   C1y C    -0.3759    1.8862
            3   C8y C    -1.3552    3.1552
            4   C8x C    -0.0724    3.8897
            5   C1y C    -0.5966    1.1862
            6   O2x O    -0.9931    2.3138
            7   C8y C    -1.3552    3.8897
            8   N5x N    -2.0000    2.7759
            9   N5x N    -0.7172    4.2586
            10  C1y C    -1.3483    1.1862
            11  O1a O    -0.1759    0.5897
            12  C1y C    -1.5828    1.8931
            13  C8y C    -2.0000    4.2586
            14  C8x C    -2.6379    3.1552
            15  O2b O    -1.7207    0.6586
            16  C1b C    -2.2621    2.0966
            17  N5x N    -2.6379    3.8897
            18  N1a N    -2.0000    4.9862
            19  P1b P    -2.5035    0.6621
            20  O2b O    -3.2621    1.6276
            21  O1c O    -2.4448    1.3621
            22  O1c O    -3.2172    0.6517
            23  O3b O    -2.5069   -0.0690
            24  P1b P    -4.4483    1.6069
            25  O2c O    -4.4483    0.0621
            26  O1c O    -4.4310    2.3552
            27  O3b O    -5.1690    1.6276
            28  P1b P    -4.4310   -1.4207
            29  O2b O    -3.6690   -1.4103
            30  O1c O    -4.4517   -2.2966
            31  O3b O    -5.1655   -1.4103
            32  C1b C    -3.0345   -1.0483
            33  C1d C    -2.4000   -1.4103
            34  C1c C    -1.7759   -1.0483
            35  C1a C    -2.3931   -2.1000
            36  C1a C    -2.4172   -0.6586
            37  C5a C    -1.1414   -1.4103
            38  O1a O    -1.7759   -0.3103
            39  N1b N    -0.5000   -1.0483
            40  O5a O    -1.1414   -2.1483
            41  C1b C     0.1310   -1.4103
            42  C1b C     0.7621   -1.0483
            43  C5a C     1.3966   -1.4103
            44  N1b N     2.0310   -1.0483
            45  O5a O     1.3966   -2.1483
            46  C1b C     2.6655   -1.4103
            47  C1b C     3.3034   -1.0483
            48  S2a S     3.9379   -1.4138
            49  C5a C     4.5759   -1.0586
            50  C1c C     5.2103   -1.4241
            51  O5a O     4.5793   -0.3207
            52  C5a C     5.2103   -2.1517
            53  C1b C     5.8414   -1.0586
            54  C8y C     4.5793   -2.5172
            55  O5a O     5.8448   -2.5172
            56  C6a C     6.4759   -1.4241
            57  C8x C     3.9483   -2.1517
            58  C8x C     4.5793   -3.2448
            59  O6a O     7.1069   -1.0586
            60  O6a O     6.4759   -2.1517
            61  C8x C     3.3172   -2.5138
            62  C8x C     3.9483   -3.6103
            63  C8x C     3.3172   -3.2448
BOND        66
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   50  49 1 #Down
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 2
            55   53  56 1
            56   54  57 1
            57   54  58 2
            58   56  59 1
            59   56  60 2
            60   57  61 2
            61   58  62 1
            62   61  63 1
            63    7   9 1
            64   10  12 1
            65   14  17 1
            66   62  63 2


entry: C09821
name: --- - 6-Ketoxycyclohex-1-ene-1-carboxyl-CoA
formula: C28H42N7O18P3S
kcf:
ATOM        57
            1   N4y N     0.3966    2.9655
            2   C1y C     0.0828    1.6552
            3   C8y C    -0.9241    2.9655
            4   C8x C     0.3966    3.7310
            5   C1y C    -0.1448    0.9379
            6   O2x O    -0.5483    2.1103
            7   C8y C    -0.9241    3.7310
            8   N5x N    -1.5931    2.5828
            9   N5x N    -0.2655    4.1138
            10  C1y C    -0.9207    0.9379
            11  O1a O     0.2931    0.3276
            12  C1y C    -1.1586    1.6621
            13  C8y C    -1.5931    4.1103
            14  C8x C    -2.2483    2.9655
            15  O2b O    -1.3035    0.4000
            16  C1b C    -1.8655    1.8828
            17  N5x N    -2.2483    3.7310
            18  N1a N    -1.5966    4.8621
            19  P1b P    -2.1138    0.4034
            20  O2b O    -2.9000    1.3966
            21  O1c O    -2.0517    1.1276
            22  O1c O    -2.8517    0.3828
            23  O3b O    -2.1172   -0.3552
            24  P1b P    -4.1138    1.3793
            25  O2c O    -4.1138   -0.2207
            26  O1c O    -4.1069    2.1517
            27  O3b O    -4.8655    1.3966
            28  P1b P    -4.1069   -1.7586
            29  O2b O    -3.3138   -1.7448
            30  O1c O    -4.1207   -2.6552
            31  O3b O    -4.8621   -1.7448
            32  C1b C    -2.6655   -1.3690
            33  C1d C    -2.0103   -1.7448
            34  C1c C    -1.3552   -1.3690
            35  C1a C    -2.0000   -2.4483
            36  C1a C    -2.0241   -0.9655
            37  C5a C    -0.7034   -1.7448
            38  O1a O    -1.3552   -0.6069
            39  N1b N    -0.0414   -1.3690
            40  O5a O    -0.7034   -2.5000
            41  C1b C     0.6069   -1.7448
            42  C1b C     1.2655   -1.3690
            43  C5a C     1.9172   -1.7448
            44  N1b N     2.5759   -1.3690
            45  O5a O     1.9172   -2.5000
            46  C1b C     3.2276   -1.7448
            47  C1b C     3.8897   -1.3690
            48  S2a S     4.5414   -1.7517
            49  C5a C     5.2035   -1.3759
            50  C2y C     5.8621   -1.7586
            51  O5a O     5.2069   -0.6172
            52  C5x C     5.8552   -2.5138
            53  C2x C     6.5172   -1.3793
            54  C1x C     6.5103   -2.8966
            55  O5x O     5.1966   -2.8897
            56  C1x C     7.1759   -1.7621
            57  C1x C     7.1724   -2.5207
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 1
            54   52  55 2
            55   53  56 1
            56   54  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   56  57 1


entry: C09822
name: --- - Cyclohexane-1-carboxylate - Hexahydrobenzoic acid
formula: C7H12O2
kcf:
ATOM        9
            1   C1y C     0.0000    0.1828
            2   C1x C    -0.7172   -0.2276
            3   C1x C     0.7138   -0.2276
            4   C6a C     0.0000    1.0069
            5   C1x C    -0.7172   -1.0552
            6   C1x C     0.7138   -1.0552
            7   O6a O     0.7172    1.4207
            8   O6a O    -0.7138    1.4207
            9   C1x C     0.0000   -1.4655
BOND        9
            1     1   2 1
            2     1   3 1
            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     6   9 1


entry: C09823
name: --- - Cyclohexane-1-carboxyl-CoA
formula: C28H46N7O17P3S
kcf:
ATOM        56
            1   N4y N     0.4828    2.9172
            2   C1y C     0.1690    1.6069
            3   C8y C    -0.8379    2.9172
            4   C8x C     0.4828    3.6828
            5   O2x O    -0.4621    2.0621
            6   C1y C    -0.0586    0.8897
            7   C8y C    -0.8379    3.6828
            8   N5x N    -1.5069    2.5345
            9   N5x N    -0.1793    4.0655
            10  C1y C    -1.0724    1.6138
            11  C1y C    -0.8345    0.8897
            12  O1a O     0.3793    0.2793
            13  C8y C    -1.5069    4.0621
            14  C8x C    -2.1621    2.9172
            15  C1b C    -1.7793    1.8345
            16  O2b O    -1.2172    0.3517
            17  N5x N    -2.1621    3.6828
            18  N1a N    -1.5103    4.8138
            19  O2b O    -2.8103    1.3483
            20  P1b P    -2.0241    0.3552
            21  P1b P    -4.0276    1.3310
            22  O1c O    -1.9655    1.0793
            23  O1c O    -2.7655    0.3345
            24  O3b O    -2.0276   -0.4034
            25  O2c O    -4.0276   -0.2690
            26  O1c O    -4.0207    2.1034
            27  O3b O    -4.7793    1.3483
            28  P1b P    -4.0207   -1.8069
            29  O2b O    -3.2276   -1.7931
            30  O1c O    -4.0345   -2.7034
            31  O3b O    -4.7759   -1.7931
            32  C1b C    -2.5793   -1.4172
            33  C1d C    -1.9241   -1.7931
            34  C1c C    -1.2690   -1.4172
            35  C1a C    -1.9138   -2.4966
            36  C1a C    -1.9379   -1.0138
            37  C5a C    -0.6172   -1.7931
            38  O1a O    -1.2690   -0.6552
            39  N1b N     0.0448   -1.4172
            40  O5a O    -0.6172   -2.5483
            41  C1b C     0.6931   -1.7931
            42  C1b C     1.3517   -1.4172
            43  C5a C     2.0035   -1.7931
            44  N1b N     2.6621   -1.4172
            45  O5a O     2.0035   -2.5483
            46  C1b C     3.3138   -1.7931
            47  C1b C     3.9759   -1.4172
            48  S2a S     4.6310   -1.8000
            49  C5a C     5.2897   -1.4241
            50  C1y C     5.9448   -1.8069
            51  O5a O     5.2931   -0.6655
            52  C1x C     5.9448   -2.6310
            53  C1x C     6.6621   -1.3931
            54  C1x C     6.6621   -3.0448
            55  C1x C     7.3724   -1.8069
            56  C1x C     7.3724   -2.6310
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   53  55 1
            55   54  56 1
            56    7   9 1
            57   10  11 1
            58   14  17 1
            59   55  56 1


entry: C09824
name: --- - 2,6-Dihydroxycyclohexane-1-carboxyl-CoA
formula: C28H46N7O19P3S
kcf:
ATOM        58
            1   N4y N     0.2793    2.9793
            2   C1y C    -0.0345    1.6690
            3   C8y C    -1.0414    2.9793
            4   C8x C     0.2793    3.7448
            5   C1y C    -0.2621    0.9517
            6   O2x O    -0.6655    2.1241
            7   C8y C    -1.0414    3.7448
            8   N5x N    -1.7103    2.5966
            9   N5x N    -0.3862    4.1276
            10  C1y C    -1.0379    0.9517
            11  O1a O     0.1759    0.3414
            12  C1y C    -1.2793    1.6759
            13  C8y C    -1.7103    4.1241
            14  C8x C    -2.3690    2.9793
            15  O2b O    -1.4207    0.4138
            16  C1b C    -1.9828    1.8966
            17  N5x N    -2.3690    3.7448
            18  N1a N    -1.7138    4.8759
            19  P1b P    -2.2310    0.4172
            20  O2b O    -3.0172    1.4103
            21  O1c O    -2.1724    1.1414
            22  O1c O    -2.9690    0.3966
            23  O3b O    -2.2345   -0.3414
            24  P1b P    -4.2310    1.3931
            25  O2c O    -4.2310   -0.2069
            26  O1c O    -4.2241    2.1655
            27  O3b O    -4.9828    1.4103
            28  P1b P    -4.2241   -1.7448
            29  O2b O    -3.4345   -1.7310
            30  O1c O    -4.2379   -2.6414
            31  O3b O    -4.9793   -1.7310
            32  C1b C    -2.7862   -1.3552
            33  C1d C    -2.1276   -1.7310
            34  C1c C    -1.4759   -1.3552
            35  C1a C    -2.1207   -2.4345
            36  C1a C    -2.1414   -0.9517
            37  C5a C    -0.8207   -1.7310
            38  O1a O    -1.4759   -0.5931
            39  N1b N    -0.1586   -1.3552
            40  O5a O    -0.8207   -2.4862
            41  C1b C     0.4897   -1.7310
            42  C1b C     1.1448   -1.3552
            43  C5a C     1.8000   -1.7310
            44  N1b N     2.4552   -1.3552
            45  O5a O     1.8000   -2.4862
            46  C1b C     3.1103   -1.7310
            47  C1b C     3.7724   -1.3552
            48  S2a S     4.4241   -1.7379
            49  C5a C     5.0862   -1.3621
            50  C1y C     5.7414   -1.7448
            51  O5a O     5.0897   -0.6000
            52  C1y C     5.7414   -2.5690
            53  C1y C     6.4552   -1.3310
            54  C1x C     6.4552   -2.9828
            55  O1a O     5.0276   -2.9828
            56  C1x C     7.1690   -1.7448
            57  O1a O     6.4586   -0.5069
            58  C1x C     7.1690   -2.5690
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 1
            57   54  58 1
            58    7   9 1
            59   10  12 1
            60   14  17 1
            61   56  58 1


entry: C09825
name: --- - 6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA
formula: C28H44N7O19P3S
kcf:
ATOM        58
            1   N4y N     0.2793    2.9793
            2   C1y C    -0.0345    1.6690
            3   C8y C    -1.0414    2.9793
            4   C8x C     0.2793    3.7448
            5   C1y C    -0.2621    0.9517
            6   O2x O    -0.6655    2.1241
            7   C8y C    -1.0414    3.7448
            8   N5x N    -1.7103    2.5966
            9   N5x N    -0.3862    4.1276
            10  C1y C    -1.0379    0.9517
            11  O1a O     0.1759    0.3414
            12  C1y C    -1.2793    1.6759
            13  C8y C    -1.7103    4.1241
            14  C8x C    -2.3690    2.9793
            15  O2b O    -1.4207    0.4138
            16  C1b C    -1.9828    1.8966
            17  N5x N    -2.3690    3.7448
            18  N1a N    -1.7138    4.8759
            19  P1b P    -2.2310    0.4172
            20  O2b O    -3.0172    1.4103
            21  O1c O    -2.1724    1.1414
            22  O1c O    -2.9690    0.3966
            23  O3b O    -2.2345   -0.3414
            24  P1b P    -4.2310    1.3931
            25  O2c O    -4.2310   -0.2069
            26  O1c O    -4.2241    2.1655
            27  O3b O    -4.9828    1.4103
            28  P1b P    -4.2241   -1.7448
            29  O2b O    -3.4345   -1.7310
            30  O1c O    -4.2379   -2.6414
            31  O3b O    -4.9793   -1.7310
            32  C1b C    -2.7862   -1.3552
            33  C1d C    -2.1276   -1.7310
            34  C1c C    -1.4759   -1.3552
            35  C1a C    -2.1207   -2.4345
            36  C1a C    -2.1414   -0.9517
            37  C5a C    -0.8207   -1.7310
            38  O1a O    -1.4759   -0.5931
            39  N1b N    -0.1586   -1.3552
            40  O5a O    -0.8207   -2.4862
            41  C1b C     0.4897   -1.7310
            42  C1b C     1.1448   -1.3552
            43  C5a C     1.8000   -1.7310
            44  N1b N     2.4552   -1.3552
            45  O5a O     1.8000   -2.4862
            46  C1b C     3.1103   -1.7310
            47  C1b C     3.7724   -1.3552
            48  S2a S     4.4241   -1.7379
            49  C5a C     5.0862   -1.3621
            50  C1y C     5.7414   -1.7448
            51  O5a O     5.0897   -0.6000
            52  C1y C     5.7414   -2.5690
            53  C5x C     6.4552   -1.3310
            54  C1x C     6.4552   -2.9828
            55  O1a O     5.0276   -2.9828
            56  C1x C     7.1690   -1.7448
            57  O5x O     6.4586   -0.5069
            58  C1x C     7.1690   -2.5690
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 2
            57   54  58 1
            58    7   9 1
            59   10  12 1
            60   14  17 1
            61   56  58 1


entry: C09826
name: --- - Pinobanksin - 3,5,7-Trihydroxyflavanone
formula: C15H12O5
kcf:
ATOM        20
            1   C8y C     4.5178  -12.6964
            2   C8y C     4.5212  -11.8689
            3   C5x C     5.2350  -13.1137
            4   C8y C     3.8040  -13.1102
            5   O2x O     5.2419  -11.4551
            6   C8x C     3.8040  -11.4516
            7   C1y C     5.9557  -12.7033
            8   O5x O     5.2316  -13.9413
            9   C8x C     3.0833  -12.6964
            10  O1a O     3.8074  -13.9378
            11  C1y C     5.9592  -11.8723
            12  C8y C     3.0833  -11.8689
            13  O1a O     6.6730  -13.1171
            14  O1a O     2.3695  -11.4516
            15  C8y C     6.6799  -11.4585
            16  C8x C     7.3936  -11.8826
            17  C8x C     6.6799  -10.6344
            18  C8x C     8.1109  -11.4689
            19  C8x C     7.4005  -10.2240
            20  C8x C     8.1143  -10.6378
BOND        22
            1     3   7 1
            2     3   8 2
            3     4   9 2
            4     4  10 1
            5     5  11 1
            6     6  12 2
            7     7  13 1 #Up
            8    12  14 1
            9     7  11 1
            10    9  12 1
            11   11  15 1 #Down
            12    1   2 2
            13    1   3 1
            14    1   4 1
            15    2   5 1
            16    2   6 1
            17   15  16 2
            18   15  17 1
            19   16  18 1
            20   17  19 2
            21   18  20 2
            22   19  20 1


entry: C09827
name: --- - Pinocembrin - 5,7-Dihydroxyflavanone
formula: C15H12O4
kcf:
ATOM        19
            1   C8y C     4.5159  -12.6932
            2   C8y C     4.5194  -11.8622
            3   C5x C     5.2332  -13.1070
            4   C8y C     3.8022  -13.1070
            5   O2x O     5.2401  -11.4518
            6   C8x C     3.8022  -11.4484
            7   C1x C     5.9504  -12.7001
            8   O5x O     5.2297  -13.9380
            9   C8x C     3.0815  -12.6932
            10  O1a O     3.8056  -13.9346
            11  C1y C     5.9539  -11.8691
            12  C8y C     3.0815  -11.8622
            13  O1a O     2.3677  -11.4484
            14  C8y C     6.6746  -11.4553
            15  C8x C     7.3918  -11.8794
            16  C8x C     6.6780  -10.6277
            17  C8x C     8.1056  -11.4656
            18  C8x C     7.3987  -10.2208
            19  C8x C     8.1091  -10.6346
BOND        21
            1     3   7 1
            2     3   8 2
            3     4   9 2
            4     4  10 1
            5     5  11 1
            6     6  12 2
            7    12  13 1
            8     7  11 1
            9     9  12 1
            10   11  14 1 #Down
            11    1   2 2
            12    1   3 1
            13    1   4 1
            14    2   5 1
            15    2   6 1
            16   14  15 2
            17   14  16 1
            18   15  17 1
            19   16  18 2
            20   17  19 2
            21   18  19 1


entry: C09828
name: --- - Pinocembrin 7-rhamnosylglucoside
formula: C27H32O13
kcf:
ATOM        40
            1   C8y C     6.3621  -10.3116
            2   C8y C     6.3586  -11.1185
            3   O2x O     7.0655   -9.9082
            4   C8x C     5.6621   -9.9047
            5   C5x C     7.0586  -11.5254
            6   C8y C     5.6621  -11.5220
            7   C1y C     7.7655  -10.3151
            8   C8y C     4.9655  -10.3116
            9   C1x C     7.7621  -11.1254
            10  O5x O     7.0552  -12.3289
            11  C8x C     4.9655  -11.1185
            12  O1a O     5.6621  -12.3254
            13  O2a O     4.2000   -9.8220
            14  C1y C     3.3965  -10.3116
            15  C1y C     3.3965  -11.1151
            16  O2x O     2.7000   -9.9116
            17  O2a O     4.0793  -11.5737
            18  C1y C     2.7000  -11.5185
            19  C1y C     2.0034  -10.3116
            20  C1y C     4.0862  -13.0427
            21  C1y C     2.0034  -11.1151
            22  O1a O     2.7000  -12.3220
            23  C1b C     1.3069   -9.9082
            24  C1y C     4.7828  -13.4427
            25  O2x O     3.3862  -13.4427
            26  O1a O     1.3069  -11.5185
            27  O1a O     0.6103  -10.3082
            28  C1y C     4.7828  -14.2461
            29  O1a O     5.4759  -13.0427
            30  C1y C     3.3862  -14.2461
            31  C1y C     4.0862  -14.6530
            32  O1a O     5.4759  -14.6496
            33  C1a C     2.6897  -14.6530
            34  O1a O     4.0897  -15.4565
            35  C8y C     8.4655   -9.9151
            36  C8x C     9.1655  -10.3220
            37  C8x C     8.4655   -9.1082
            38  C8x C     9.8690   -9.9220
            39  C8x C     9.1690   -8.7013
            40  C8x C     9.8690   -9.1047
BOND        44
            1     3   7 1
            2     4   8 2
            3     5   9 1
            4     5  10 2
            5     6  11 2
            6     6  12 1
            7     8  13 1
            8    14  13 1 #Up
            9    14  15 1
            10   14  16 1
            11   15  17 1 #Down
            12   15  18 1
            13   16  19 1
            14   20  17 1 #Up
            15   18  21 1
            16   18  22 1 #Up
            17   19  23 1 #Up
            18   20  24 1
            19   20  25 1
            20   21  26 1 #Down
            21   23  27 1
            22   24  28 1
            23   24  29 1 #Down
            24   25  30 1
            25   28  31 1
            26   28  32 1 #Down
            27   30  33 1 #Down
            28   31  34 1 #Up
            29    7   9 1
            30    8  11 1
            31   19  21 1
            32   30  31 1
            33    7  35 1 #Down
            34    1   2 2
            35    1   3 1
            36    1   4 1
            37    2   5 1
            38    2   6 1
            39   35  36 2
            40   35  37 1
            41   36  38 1
            42   37  39 2
            43   38  40 2
            44   39  40 1


entry: C09829
name: --- - Piperaduncin B
formula: C29H30O8
kcf:
ATOM        37
            1   C8y C     5.2199  -12.0905
            2   C1y C     5.3992  -11.2802
            3   C8y C     5.9372  -12.5112
            4   C8y C     4.4992  -12.5078
            5   C1y C     6.2268  -11.1974
            6   C8y C     5.9372  -13.3353
            7   O2x O     6.5579  -11.9595
            8   C8x C     4.4992  -13.3353
            9   O2a O     3.7820  -12.0905
            10  C1d C     6.6441  -10.4871
            11  C8y C     5.2199  -13.7491
            12  C5a C     6.6510  -13.7491
            13  C1a C     3.0648  -12.5009
            14  C1a C     7.4682  -10.4940
            15  C1a C     6.2372   -9.7698
            16  O1a O     7.0924   -9.7595
            17  O1a O     5.2199  -14.5733
            18  C1b C     7.3648  -13.3353
            19  O5a O     6.6510  -14.5733
            20  C1b C     7.3648  -12.5112
            21  C8y C     8.0820  -12.1009
            22  C8x C     8.7924  -12.5147
            23  C8x C     8.0786  -11.2767
            24  C8x C     9.5061  -12.1009
            25  C8x C     8.7924  -10.8629
            26  C8x C     9.5096  -11.2767
            27  C8y C     4.6846  -10.8634
            28  C8x C     3.9717  -11.2802
            29  C8y C     4.6855  -10.0422
            30  C8y C     3.2544  -10.8664
            31  C8x C     3.9717   -9.6284
            32  O1a O     5.3992   -9.6284
            33  C8x C     3.2544  -10.0422
            34  C7a C     2.5406  -11.2802
            35  O7a O     1.8268  -10.8664
            36  O7a O     2.5406  -12.1043
            37  C1a C     1.1130  -11.2802
BOND        40
            1     6  12 1
            2     9  13 1
            3    10  14 1
            4    10  15 1
            5    10  16 1
            6    11  17 1
            7    12  18 1
            8    12  19 2
            9    18  20 1
            10   20  21 1
            11   21  22 2
            12   21  23 1
            13   22  24 1
            14   23  25 2
            15   24  26 2
            16    5   7 1
            17    8  11 2
            18   25  26 1
            19    2  27 1 #Down
            20    1   2 1
            21    1   3 1
            22    1   4 2
            23    2   5 1
            24    3   6 2
            25    3   7 1
            26    4   8 1
            27    4   9 1
            28    5  10 1 #Up
            29    6  11 1
            30   27  28 1
            31   27  29 2
            32   28  30 2
            33   29  31 1
            34   29  32 1
            35   30  33 1
            36   30  34 1
            37   34  35 1
            38   34  36 2
            39   35  37 1
            40   31  33 2


entry: C09830
name: --- - Poncirin - Isosakuranetin 7-O-neohesperidoside
formula: C28H34O14
kcf:
ATOM        42
            1   C8y C     5.4079  -10.3358
            2   C8y C     5.4044  -11.1427
            3   O2x O     6.1113   -9.9323
            4   C8x C     4.7113   -9.9323
            5   C5x C     6.1044  -11.5496
            6   C8y C     4.7113  -11.5461
            7   C1y C     6.8079  -10.3427
            8   C8y C     4.0079  -10.3358
            9   C1x C     6.8044  -11.1496
            10  O5x O     6.1010  -12.3599
            11  C8x C     4.0079  -11.1427
            12  O1a O     4.7148  -12.3565
            13  O2a O     3.3044   -9.9254
            14  C1y C     2.4561  -10.3185
            15  C1y C     2.4561  -11.1254
            16  O2x O     1.7596   -9.9151
            17  O2a O     3.1941  -11.6806
            18  C1y C     1.7596  -11.5323
            19  C1y C     1.0527  -10.3185
            20  C1y C     3.2010  -13.0392
            21  C1y C     1.0527  -11.1254
            22  O1a O     1.7596  -12.3392
            23  C1b C     0.3561   -9.9151
            24  C1y C     3.9010  -13.4427
            25  O2x O     2.4975  -13.4427
            26  O1a O     0.3561  -11.5323
            27  O1a O    -0.3439  -10.3185
            28  C1y C     3.9010  -14.2530
            29  O1a O     4.5975  -13.0392
            30  C1y C     2.4975  -14.2530
            31  C1y C     3.2010  -14.6565
            32  O1a O     4.5975  -14.6565
            33  C1a C     1.7975  -14.6565
            34  O1a O     3.2010  -15.4634
            35  C8y C     7.5113   -9.9392
            36  C8x C     7.5113   -9.1323
            37  C8x C     8.2079  -10.3496
            38  C8x C     8.2148   -8.7323
            39  C8x C     8.9079   -9.9496
            40  C8y C     8.9113   -9.1392
            41  O2a O     9.6148   -8.7392
            42  C1a C    10.3251   -9.1565
BOND        46
            1     5   9 1
            2     5  10 2
            3     6  11 2
            4     6  12 1
            5     8  13 1
            6    14  13 1 #Up
            7    14  15 1
            8    14  16 1
            9    15  17 1 #Down
            10   15  18 1
            11   16  19 1
            12   20  17 1 #Up
            13   18  21 1
            14   18  22 1 #Up
            15   19  23 1 #Up
            16   20  24 1
            17   20  25 1
            18   21  26 1 #Down
            19   23  27 1
            20   24  28 1
            21   24  29 1 #Down
            22   25  30 1
            23   28  31 1
            24   28  32 1 #Down
            25   30  33 1 #Down
            26   31  34 1 #Up
            27    7   9 1
            28    8  11 1
            29   19  21 1
            30   30  31 1
            31    7  35 1 #Down
            32    1   2 2
            33    1   3 1
            34    1   4 1
            35    2   5 1
            36    2   6 1
            37    3   7 1
            38    4   8 2
            39   35  36 1
            40   35  37 2
            41   36  38 2
            42   37  39 1
            43   38  40 1
            44   40  41 1
            45   41  42 1
            46   39  40 2


entry: C09831
name: --- - 5'-Prenylhomoeriodictyol - Sigmoidin B 3'-methyl ether
formula: C21H22O6
kcf:
ATOM        27
            1   C8y C     2.8318  -13.3349
            2   C8y C     2.8352  -12.5039
            3   C5x C     3.5456  -13.7522
            4   C8y C     2.1214  -13.7487
            5   O2x O     3.5525  -12.0935
            6   C8x C     2.1214  -12.0935
            7   C1x C     4.2663  -13.3384
            8   O5x O     3.5421  -14.5832
            9   C8x C     1.4008  -13.3349
            10  O1a O     2.1249  -14.5797
            11  C1y C     4.2697  -12.5108
            12  C8y C     1.4008  -12.5039
            13  O1a O     0.6835  -12.0901
            14  C8y C     4.9904  -12.1004
            15  C8x C     5.7076  -12.5177
            16  C8x C     4.9939  -11.2728
            17  C8y C     6.4249  -12.1108
            18  C8y C     5.7145  -10.8590
            19  C8y C     6.4318  -11.2797
            20  C1b C     7.1421  -12.5246
            21  O2a O     5.7180  -10.0315
            22  O1a O     7.1490  -10.8659
            23  C2b C     7.8594  -12.1142
            24  C1a C     6.4387   -9.6211
            25  C2c C     8.5766  -12.5315
            26  C1a C     9.2973  -12.1211
            27  C1a C     8.5732  -13.3591
BOND        29
            1     9  12 1
            2    11  14 1 #Down
            3     1   2 2
            4     1   3 1
            5     1   4 1
            6     2   5 1
            7     2   6 1
            8     3   7 1
            9     3   8 2
            10    4   9 2
            11    4  10 1
            12    5  11 1
            13    6  12 2
            14   12  13 1
            15    7  11 1
            16   14  15 2
            17   14  16 1
            18   15  17 1
            19   16  18 2
            20   17  19 2
            21   17  20 1
            22   18  21 1
            23   19  22 1
            24   20  23 1
            25   21  24 1
            26   23  25 2
            27   25  26 1
            28   25  27 1
            29   18  19 1


entry: C09832
name: --- - 6-Prenylnaringenin - 5,7,4'-Trihydroxy-6-prenylflavanone
formula: C20H20O5
kcf:
ATOM        25
            1   C8y C     5.1286  -12.6526
            2   C8y C     5.1320  -11.8216
            3   C8y C     4.4148  -13.0629
            4   C5x C     5.8424  -13.0664
            5   O2x O     5.8492  -11.4078
            6   C8x C     4.4148  -11.4043
            7   C8y C     3.6941  -12.6526
            8   O1a O     4.4148  -13.8940
            9   C1x C     6.5630  -12.6560
            10  O5x O     5.8389  -13.8974
            11  C1y C     6.5665  -11.8284
            12  C8y C     3.6941  -11.8216
            13  C1b C     2.9768  -13.0629
            14  O1a O     2.9768  -11.4043
            15  C2b C     2.2596  -12.6526
            16  C2c C     1.5424  -13.0664
            17  C1a C     0.8251  -12.6526
            18  C1a C     1.5424  -13.8940
            19  C8y C     7.2872  -11.4147
            20  C8x C     7.9975  -11.8353
            21  C8x C     7.2906  -10.5871
            22  C8x C     8.7182  -11.4216
            23  C8x C     8.0044  -10.1767
            24  C8y C     8.7217  -10.5940
            25  O1a O     9.4424  -10.1836
BOND        27
            1     3   8 1
            2     4   9 1
            3     4  10 2
            4     5  11 1
            5     6  12 2
            6     7  13 1
            7    12  14 1
            8    13  15 1
            9    15  16 2
            10   16  17 1
            11   16  18 1
            12    7  12 1
            13    9  11 1
            14   11  19 1 #Down
            15    1   2 2
            16    1   3 1
            17    1   4 1
            18    2   5 1
            19    2   6 1
            20    3   7 2
            21   19  20 2
            22   19  21 1
            23   20  22 1
            24   21  23 2
            25   22  24 2
            26   24  25 1
            27   23  24 1


entry: C09833
name: --- - Sakuranetin - Naringenin 7-methyl ether
formula: C16H14O5
kcf:
ATOM        21
            1   C8y C     4.4145  -12.7113
            2   C8y C     4.4180  -11.8803
            3   C5x C     5.1318  -13.1251
            4   C8y C     3.7007  -13.1251
            5   O2x O     5.1387  -11.4699
            6   C8x C     3.7007  -11.4665
            7   C1x C     5.8490  -12.7182
            8   O5x O     5.1283  -13.9561
            9   C8x C     2.9801  -12.7113
            10  O1a O     3.7042  -13.9527
            11  C1y C     5.8525  -11.8872
            12  C8y C     2.9801  -11.8803
            13  O2a O     2.2663  -11.4630
            14  C1a C     1.5456  -11.8803
            15  C8y C     6.5732  -11.4734
            16  C8x C     7.2904  -11.8975
            17  C8x C     6.5766  -10.6458
            18  C8x C     8.0042  -11.4837
            19  C8x C     7.2973  -10.2389
            20  C8y C     8.0076  -10.6527
            21  O1a O     8.7283  -10.2423
BOND        23
            1     3   8 2
            2     4   9 2
            3     4  10 1
            4     5  11 1
            5     6  12 2
            6    12  13 1
            7    13  14 1
            8     7  11 1
            9     9  12 1
            10   11  15 1 #Down
            11    1   2 2
            12    1   3 1
            13    1   4 1
            14    2   5 1
            15    2   6 1
            16    3   7 1
            17   15  16 2
            18   15  17 1
            19   16  18 1
            20   17  19 2
            21   18  20 2
            22   20  21 1
            23   19  20 1


entry: C09834
name: --- - Sanggenon C
formula: C40H36O12
kcf:
ATOM        52
            1   C1y C     2.8158  -11.4855
            2   C1y C     2.8158  -12.3027
            3   C2x C     2.1089  -11.0786
            4   C1y C     2.1089  -12.7096
            5   C5a C     4.0607  -13.1579
            6   C2y C     1.4020  -11.4855
            7   C8y C     2.1227  -13.4579
            8   C1x C     1.4020  -12.3027
            9   C8y C     4.0607  -13.9717
            10  O5a O     4.7641  -12.7475
            11  C1a C     0.6951  -11.0786
            12  C8y C     1.4124  -13.8648
            13  C8x C     2.8296  -13.8648
            14  C8y C     4.7710  -14.3786
            15  C8x C     3.3538  -14.3786
            16  C8x C     1.4124  -14.6820
            17  O1a O     0.7089  -13.4579
            18  C8x C     2.8296  -14.6820
            19  C8x C     4.7710  -15.1924
            20  O1a O     5.4745  -13.9648
            21  C8x C     3.3538  -15.1958
            22  C8y C     2.1227  -15.0889
            23  C8y C     4.0641  -15.6027
            24  O1a O     2.1227  -15.9061
            25  O1a O     4.0676  -16.4199
            26  C8y C     3.5227  -11.0786
            27  C1z C     6.3503  -10.2682
            28  C1z C     6.3434  -11.0889
            29  C8y C     7.1331  -10.0165
            30  O2x O     5.6469   -9.8544
            31  C1b C     6.3296   -9.4406
            32  C5x C     5.6400  -11.4889
            33  O2x O     7.1227  -11.3441
            34  O1a O     6.3331  -11.9579
            35  C8y C     7.6089  -10.6855
            36  C8x C     7.4710   -9.2717
            37  C8y C     4.9365  -10.2613
            38  C2b C     7.0262   -9.0165
            39  C8y C     4.9331  -11.0786
            40  O5x O     5.6331  -12.3061
            41  C8x C     8.4262  -10.6061
            42  C8x C     8.2848   -9.1889
            43  C8x C     4.2296   -9.8510
            44  C2c C     7.0089   -8.1992
            45  C8y C     4.2296  -11.4855
            46  C8y C     8.7641   -9.8613
            47  C8y C     3.5227  -10.2613
            48  C1a C     7.7089   -7.7846
            49  C1a C     6.2917   -7.8154
            50  O1a O     4.2331  -12.3027
            51  O1a O     9.5779   -9.7820
            52  O1a O     2.8158   -9.8510
BOND        58
            1    21  23 2
            2     1  26 1 #Down
            3     1   2 1
            4     1   3 1
            5     2   4 1
            6     2   5 1 #Down
            7     3   6 2
            8     4   7 1 #Up
            9     4   8 1
            10    5   9 1
            11    5  10 2
            12    6  11 1
            13    7  12 2
            14    7  13 1
            15    9  14 1
            16    9  15 2
            17   12  16 1
            18   12  17 1
            19   13  18 2
            20   14  19 2
            21   14  20 1
            22   15  21 1
            23   16  22 2
            24   19  23 1
            25   22  24 1
            26   23  25 1
            27    6   8 1
            28   18  22 1
            29   27  28 1
            30   27  29 1
            31   27  30 1
            32   27  31 1 #Either
            33   28  32 1
            34   28  33 1
            35   28  34 1 #Either
            36   29  35 2
            37   29  36 1
            38   30  37 1
            39   31  38 1
            40   32  39 1
            41   32  40 2
            42   35  41 1
            43   36  42 2
            44   37  43 1
            45   38  44 2
            46   39  45 1
            47   41  46 2
            48   43  47 2
            49   44  48 1
            50   44  49 1
            51   45  26 2
            52   45  50 1
            53   46  51 1
            54   47  52 1
            55   33  35 1
            56   37  39 2
            57   42  46 1
            58   47  26 1


entry: C09835
name: --- - Sanggenon D
formula: C40H36O12
kcf:
ATOM        52
            1   C1y C     2.8158  -11.4855
            2   C1y C     2.8158  -12.3027
            3   C2x C     2.1089  -11.0786
            4   C1y C     2.1089  -12.7096
            5   C5a C     4.0607  -13.1579
            6   C2y C     1.4020  -11.4855
            7   C8y C     2.1227  -13.4579
            8   C1x C     1.4020  -12.3027
            9   C8y C     4.0607  -13.9717
            10  O5a O     4.7641  -12.7475
            11  C1a C     0.6951  -11.0786
            12  C8y C     1.4124  -13.8648
            13  C8x C     2.8296  -13.8648
            14  C8y C     4.7710  -14.3786
            15  C8x C     3.3538  -14.3786
            16  C8x C     1.4124  -14.6820
            17  O1a O     0.7089  -13.4579
            18  C8x C     2.8296  -14.6820
            19  C8x C     4.7710  -15.1924
            20  O1a O     5.4745  -13.9648
            21  C8x C     3.3538  -15.1958
            22  C8y C     2.1227  -15.0889
            23  C8y C     4.0641  -15.6027
            24  O1a O     2.1227  -15.9061
            25  O1a O     4.0676  -16.4199
            26  C8y C     3.5227  -11.0786
            27  C1z C     6.3503  -10.2682
            28  C1z C     6.3434  -11.0889
            29  C8y C     7.1331  -10.0165
            30  O2x O     5.6469   -9.8544
            31  C1b C     6.3296   -9.4406
            32  C5x C     5.6400  -11.4889
            33  O2x O     7.1227  -11.3441
            34  O1a O     6.3331  -11.9579
            35  C8y C     7.6089  -10.6855
            36  C8x C     7.4710   -9.2717
            37  C8y C     4.9365  -10.2613
            38  C2b C     7.0262   -9.0165
            39  C8y C     4.9331  -11.0786
            40  O5x O     5.6331  -12.3061
            41  C8x C     8.4262  -10.6061
            42  C8x C     8.2848   -9.1889
            43  C8x C     4.2296   -9.8510
            44  C2c C     7.0089   -8.1992
            45  C8y C     4.2296  -11.4855
            46  C8y C     8.7641   -9.8613
            47  C8y C     3.5227  -10.2613
            48  C1a C     7.7089   -7.7846
            49  C1a C     6.2917   -7.8154
            50  O1a O     4.2331  -12.3027
            51  O1a O     9.5779   -9.7820
            52  O1a O     2.8158   -9.8510
BOND        58
            1    21  23 2
            2     1  26 1 #Up
            3     1   2 1
            4     1   3 1
            5     2   4 1
            6     2   5 1 #Down
            7     3   6 2
            8     4   7 1 #Up
            9     4   8 1
            10    5   9 1
            11    5  10 2
            12    6  11 1
            13    7  12 2
            14    7  13 1
            15    9  14 1
            16    9  15 2
            17   12  16 1
            18   12  17 1
            19   13  18 2
            20   14  19 2
            21   14  20 1
            22   15  21 1
            23   16  22 2
            24   19  23 1
            25   22  24 1
            26   23  25 1
            27    6   8 1
            28   18  22 1
            29   27  28 1
            30   27  29 1
            31   27  30 1
            32   27  31 1 #Either
            33   28  32 1
            34   28  33 1
            35   28  34 1 #Either
            36   29  35 2
            37   29  36 1
            38   30  37 1
            39   31  38 1
            40   32  39 1
            41   32  40 2
            42   35  41 1
            43   36  42 2
            44   37  43 1
            45   38  44 2
            46   39  45 1
            47   41  46 2
            48   43  47 2
            49   44  48 1
            50   44  49 1
            51   45  26 2
            52   45  50 1
            53   46  51 1
            54   47  52 1
            55   33  35 1
            56   37  39 2
            57   42  46 1
            58   47  26 1


entry: C09836
name: --- - Ascaridole
formula: C10H16O2
kcf:
ATOM        12
            1   C1z C     0.0000   -0.5000
            2   C1c C     0.0000   -1.2966
            3   C1x C    -0.6931   -0.1000
            4   C2x C     0.6862   -0.1000
            5   O2x O    -0.3828    0.6172
            6   C1a C    -0.6897   -1.6965
            7   C1a C     0.6897   -1.6965
            8   C1x C    -0.6931    0.6931
            9   C2x C     0.6862    0.6931
            10  O2x O     0.3931    0.4034
            11  C1z C     0.0000    1.0931
            12  C1a C     0.0000    1.8897
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    9  11 1
            13   10  11 1


entry: C09837
name: --- - (1S,2R,4S)-(-)-Bornyl acetate
formula: C12H20O2
kcf:
ATOM        14
            1   C1z C     9.2246   -7.5064
            2   C1z C     8.8036   -6.8690
            3   C1y C    10.0204   -7.9315
            4   C1x C     8.2971   -7.6648
            5   C1a C     9.4678   -6.9193
            6   C1y C     8.8036   -8.2174
            7   C1a C     9.0661   -6.3087
            8   C1a C     8.3516   -6.5754
            9   C1x C     9.5995   -8.8010
            10  O7a O    10.5174   -8.4610
            11  C1x C     7.8492   -8.4841
            12  C7a C    11.2465   -8.4515
            13  C1a C    11.6214   -9.0778
            14  O7a O    11.6049   -7.8157
BOND        15
            1     1   4 1
            2     1   5 1
            3     2   6 1
            4     2   7 1
            5     2   8 1
            6     3   9 1
            7     3  10 1 #Down
            8     4  11 1
            9     6   9 1
            10    6  11 1
            11   10  12 1
            12    1   2 1
            13   12  13 1
            14    1   3 1
            15   12  14 2


entry: C09839
name: --- - Car-3-ene - (-)-3-Carene
formula: C10H16
comment: (-)-form
kcf:
ATOM        10
            1   C1y C    15.9366  -15.6402
            2   C1y C    16.6435  -15.2092
            3   C1z C    16.6642  -16.0333
            4   C1x C    15.2056  -15.2367
            5   C1x C    16.6263  -14.3781
            6   C1a C    17.3884  -16.4368
            7   C1a C    16.6780  -16.8609
            8   C2x C    15.1918  -14.4057
            9   C2y C    15.9022  -13.9816
            10  C1a C    15.8884  -13.1505
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     9  10 1
            10    2   3 1
            11    8   9 2


entry: C09840
name: --- - Carvacrol
formula: C10H14O
kcf:
ATOM        11
            1   C8y C    -0.1310   -0.5276
            2   C8x C     0.5862   -0.1138
            3   C8x C    -0.8517   -0.1138
            4   C1c C    -0.1276   -1.3586
            5   C8y C     0.5862    0.7172
            6   C8x C    -0.8517    0.7172
            7   C1a C    -0.8483   -1.7724
            8   C1a C     0.5897   -1.7690
            9   C8y C    -0.1310    1.1310
            10  O1a O     1.3000    1.1276
            11  C1a C    -0.1276    1.9586
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 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    9  11 1
            11    6   9 2


entry: C09841
name: --- - Carvone oxide
formula: C10H14O2
kcf:
ATOM        12
            1   C1z C    -0.0621    1.0000
            2   C1y C    -0.7793    0.5897
            3   O2x O    -0.7828    1.4138
            4   C5x C     0.6586    0.5897
            5   C1a C    -0.0655    1.8310
            6   C1x C    -0.7793   -0.2414
            7   C1x C     0.6586   -0.2414
            8   O5x O     1.3759    1.0035
            9   C1y C    -0.0586   -0.6586
            10  C2c C    -0.0552   -1.4862
            11  C1a C     0.6621   -1.8966
            12  C2a C    -0.7759   -1.9000
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1 #Down
            10   10  11 1
            11   10  12 2
            12    2   3 1
            13    7   9 1


entry: C09842
name: --- - Chrysanthemic acid
formula: C10H16O2
kcf:
ATOM        12
            1   C1y C     0.6862   -0.4379
            2   C1y C    -0.1379   -0.4379
            3   C1z C     0.2724    0.2793
            4   C6a C     1.4000   -0.0207
            5   C2b C    -0.8552   -0.0241
            6   C1a C    -0.1448    0.9966
            7   C1a C     0.6793    0.9966
            8   O6a O     1.4000    0.8034
            9   O6a O     2.1138   -0.4345
            10  C2c C    -1.5655   -0.4379
            11  C1a C    -2.2793   -0.0241
            12  C1a C    -1.5655   -1.2621
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11   10  12 1
            12    2   3 1


entry: C09843
name: --- - Chrysanthenone
formula: C10H14O
comment: (-)-form
kcf:
ATOM        11
            1   C1y C     0.1517    0.0897
            2   C1z C    -0.3828    0.5069
            3   C5x C    -0.7172   -0.8310
            4   C2y C     1.0414    0.1034
            5   C1y C    -0.0414   -0.4414
            6   C1a C    -0.8414    1.1379
            7   C1a C    -1.1345    0.3069
            8   O5x O    -1.4655   -0.6241
            9   C2x C     1.1724   -0.6793
            10  C1a C     1.5414    0.7000
            11  C1x C     0.6793   -0.2724
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    3   5 1
            12    9  11 1


entry: C09844
name: --- - 1,8-Cineole - 1,8-Cineol
formula: C10H18O
kcf:
ATOM        11
            1   C1z C    31.1060  -16.7708
            2   O2x O    30.5316  -15.0659
            3   C1x C    29.8777  -17.3333
            4   C1x C    32.4779  -17.3563
            5   C1a C    30.7500  -18.0967
            6   C1z C    31.3425  -14.0786
            7   C1x C    30.1244  -16.0820
            8   C1x C    32.6559  -16.1164
            9   C1y C    31.3357  -15.5423
            10  C1a C    30.3725  -13.0857
            11  C1a C    32.3355  -13.0857
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    6  11 1
            11    7   9 1
            12    8   9 1


entry: C09845
name: --- - Cinerin I
formula: C20H28O3
kcf:
ATOM        23
            1   C1y C    14.7599  -15.4703
            2   C1y C    13.9323  -15.4772
            3   C1z C    14.3427  -14.7530
            4   C7a C    15.4737  -15.0565
            5   C2b C    13.2185  -15.0599
            6   C1a C    13.9254  -14.0358
            7   C1a C    14.7530  -14.0358
            8   O7a O    16.1841  -15.4703
            9   O7a O    15.4737  -14.2323
            10  C2c C    12.5047  -15.4737
            11  C1y C    16.9013  -15.0565
            12  C1a C    11.7944  -15.0599
            13  C1a C    12.5047  -16.2978
            14  C2y C    17.7254  -15.0565
            15  C1x C    16.6461  -14.2737
            16  C2y C    17.9841  -14.2737
            17  C1a C    18.2116  -15.7254
            18  C5x C    17.3151  -13.7875
            19  C1b C    18.6944  -13.8565
            20  O5x O    17.3151  -12.9599
            21  C2b C    19.4047  -14.2703
            22  C2b C    20.1185  -13.8565
            23  C1a C    20.1170  -13.0315
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10   11   8 1 #Up
            11   10  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 2
            20   19  21 1
            21   21  22 2
            22    2   3 1
            23   16  18 1
            24   22  23 1


entry: C09846
name: --- - Cinerin II
formula: C21H28O5
kcf:
ATOM        26
            1   C1y C    13.2818   -7.5046
            2   C1y C    14.1094   -7.4977
            3   C1z C    13.6921   -6.7805
            4   C2b C    12.5680   -7.0908
            5   C7a C    14.8232   -7.0874
            6   C1a C    13.2749   -6.0667
            7   C1a C    14.1025   -6.0667
            8   C2c C    11.8542   -7.5012
            9   O7a O    15.5335   -7.4977
            10  O7a O    14.8232   -6.2598
            11  C1a C    11.8508   -8.3288
            12  C7a C    11.1439   -7.0908
            13  C1y C    16.2508   -7.0874
            14  C2y C    17.0749   -7.0874
            15  C1x C    15.9956   -6.3012
            16  C2y C    17.3335   -6.3012
            17  C1a C    17.5611   -7.7529
            18  C5x C    16.6645   -5.8150
            19  C1b C    18.0439   -5.8874
            20  O5x O    16.6645   -4.9908
            21  C2b C    18.7542   -6.2977
            22  C2b C    19.4680   -5.8874
            23  O7a O    10.4292   -7.5000
            24  C1a C     9.7167   -7.0875
            25  O7a O    11.1455   -6.2658
            26  C1a C    19.4695   -5.0624
BOND        27
            1     2   5 1 #Down
            2     3   6 1
            3     3   7 1
            4     4   8 2
            5     5   9 1
            6     5  10 2
            7     8  11 1
            8     8  12 1
            9    13   9 1 #Up
            10   13  14 1
            11   13  15 1
            12   14  16 2
            13   14  17 1
            14   15  18 1
            15   16  19 1
            16   18  20 2
            17   19  21 1
            18   21  22 2
            19    2   3 1
            20   16  18 1
            21   12  23 1
            22    1   2 1
            23   23  24 1
            24    1   3 1
            25   12  25 2
            26    1   4 1 #Up
            27   22  26 1


entry: C09847
name: --- - cis-Citral - Neral
formula: C10H16O
kcf:
ATOM        11
            1   C2c C     0.9793    0.2655
            2   C1b C     0.2621   -0.1517
            3   C2b C     1.6897   -0.1483
            4   C1a C     0.9759    1.0931
            5   C1b C    -0.4552    0.2621
            6   C4a C     1.6897   -0.9724
            7   C2b C    -1.1724   -0.1552
            8   O4a O     2.4069   -1.3793
            9   C2c C    -1.8897    0.2586
            10  C1a C    -2.6034   -0.1586
            11  C1a C    -1.8897    1.0862
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     9  10 1
            10    9  11 1


entry: C09848
name: --- - (R)-(+)-Citronellal
formula: C10H18O
kcf:
ATOM        11
            1   C1c C     0.8448    0.0414
            2   C1b C     0.1276   -0.3759
            3   C1b C     1.5621   -0.3724
            4   C1a C     0.8448    0.8690
            5   C1b C    -0.5862    0.0345
            6   C4a C     2.2793    0.0448
            7   C2b C    -1.3000   -0.3793
            8   O4a O     2.9966   -0.3690
            9   C2c C    -2.0172    0.0310
            10  C1a C    -2.7345   -0.3862
            11  C1a C    -2.0172    0.8621
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     9  10 1
            10    9  11 1


entry: C09849
name: --- - beta-Citronellol - (R)-(+)-Citronellol
formula: C10H20O
comment: (+)-form
kcf:
ATOM        11
            1   C1c C     0.8483    0.0379
            2   C1b C     0.1310   -0.3793
            3   C1b C     1.5621   -0.3793
            4   C1a C     0.8483    0.8690
            5   C1b C    -0.5862    0.0379
            6   C1b C     2.2793    0.0379
            7   C2b C    -1.3035   -0.3793
            8   O1a O     2.9966   -0.3793
            9   C2c C    -2.0207    0.0379
            10  C1a C    -2.7310   -0.3793
            11  C1a C    -2.0207    0.8690
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     9  10 1
            10    9  11 1


entry: C09850
name: --- - Acrifoline
formula: C16H23NO2
kcf:
ATOM        19
            1   C1z C     7.4122  -12.1596
            2   C2y C     7.4156  -11.3736
            3   C1y C     8.0921  -12.5505
            4   N1y N     6.7400  -12.5471
            5   C1y C     8.1025  -10.9867
            6   C2x C     6.7296  -10.9833
            7   C1y C     8.7781  -12.1624
            8   C1x C     8.0921  -13.3290
            9   C1x C     6.0573  -12.1596
            10  C1x C     6.7365  -13.3255
            11  C1y C     7.3185  -10.1841
            12  C1x C     8.7816  -11.3770
            13  C1x C     6.0573  -11.3736
            14  O1a O     9.4504  -12.5540
            15  C1x C     7.4087  -13.7207
            16  C5x C     8.1476  -10.1784
            17  C1x C     6.7083  -11.7542
            18  C1a C     6.8625   -9.5217
            19  O5x O     8.7281   -9.6259
BOND        22
            1     2   5 1
            2     2   6 2
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     4  10 1
            7     5  12 1
            8     6  13 1
            9     7  14 1 #Up
            10    8  15 1
            11    7  12 1
            12    9  13 1
            13   10  15 1
            14    5  16 1 #Up
            15   16  11 1
            16    1   2 1
            17    1  17 1 #Up
            18   17  11 1
            19    1   3 1
            20   11  18 1 #Up
            21    1   4 1
            22   16  19 2


entry: C09851
name: --- - Annofoline
formula: C16H25NO2
kcf:
ATOM        19
            1   C1z C     7.0789   -8.2013
            2   C1y C     7.0823   -7.4152
            3   C1y C     7.7587   -8.5922
            4   N1y N     6.4066   -8.5888
            5   C1y C     7.7691   -7.0284
            6   C1x C     6.3962   -7.0250
            7   C1y C     8.4448   -8.2040
            8   C1x C     7.7587   -9.3707
            9   C1x C     5.7240   -8.2013
            10  C1x C     6.4031   -9.3672
            11  C1y C     6.9852   -6.2258
            12  C1x C     8.4483   -7.4186
            13  C1x C     5.7240   -7.4152
            14  O1a O     9.1171   -8.5957
            15  C1x C     7.0754   -9.7624
            16  C5x C     7.7726   -6.2201
            17  C1x C     6.3750   -7.7958
            18  C1a C     6.5291   -5.5634
            19  O5x O     8.3948   -5.6675
BOND        22
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 1
            5     4  10 1
            6     5  12 1
            7     6  13 1
            8     7  14 1 #Up
            9     8  15 1
            10    7  12 1
            11    9  13 1
            12   10  15 1
            13    5  16 1 #Up
            14   16  11 1
            15    1   2 1
            16    1  17 1 #Up
            17   17  11 1
            18    1   3 1
            19   11  18 1 #Up
            20    1   4 1
            21   16  19 2
            22    2   5 1


entry: C09852
name: --- - Annotine
formula: C16H21NO3
kcf:
ATOM        20
            1   C1z C    16.9634  -14.5788
            2   C1z C    16.9668  -13.7753
            3   C1y C    17.6565  -14.9822
            4   C1x C    17.7398  -14.1719
            5   N1y N    16.2703  -14.9822
            6   C1y C    17.6668  -13.3788
            7   C2x C    16.2634  -13.3753
            8   O1a O    16.9599  -12.9719
            9   C1y C    18.3599  -14.5857
            10  C1x C    17.6565  -15.7822
            11  C1z C    18.3599  -12.9684
            12  C1x C    15.5772  -14.5788
            13  C1x C    16.2703  -15.7788
            14  C1x C    18.3634  -13.7822
            15  C2x C    15.5772  -13.7753
            16  O7x O    19.0530  -14.1788
            17  C1x C    16.9634  -16.1822
            18  C7x C    19.0565  -13.3719
            19  C1a C    18.3565  -12.1650
            20  O7x O    19.7496  -12.9650
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10   11   4 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 2
            15    9  16 1 #Up
            16   10  17 1
            17   11  18 1
            18   11  19 1
            19   18  20 2
            20    6  11 1 #Up
            21    9  14 1
            22   12  15 1
            23   13  17 1
            24   16  18 1


entry: C09853
name: --- - 1,2-Dihydroxymint lactone
formula: C10H14O4
kcf:
ATOM        14
            1   C1y C     0.1862   -0.2517
            2   C2y C     0.1862    0.5724
            3   C1y C    -0.5276   -0.6655
            4   O7x O     0.9724   -0.5069
            5   C2y C     0.9690    0.8310
            6   C1x C    -0.5276    0.9862
            7   C1z C    -1.2414   -0.2517
            8   O1a O    -0.5345   -1.4897
            9   C7x C     1.4552    0.1621
            10  C1a C     1.2241    1.6138
            11  C1x C    -1.2414    0.5724
            12  C1a C    -1.9586   -0.6655
            13  O1a O    -1.2483   -1.0759
            14  O7x O     2.2828    0.1621
BOND        15
            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 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    7  13 1 #Down
            13    9  14 2
            14    5   9 1
            15    7  11 1


entry: C09854
name: --- - Diosphenol
formula: C10H16O2
kcf:
ATOM        12
            1   C1y C    -0.2379   -0.4862
            2   C5x C     0.4793   -0.0690
            3   C1x C    -0.9586   -0.0690
            4   C1c C    -0.2379   -1.3138
            5   C2y C     0.4793    0.7621
            6   O5x O     1.1931   -0.4828
            7   C1x C    -0.9586    0.7621
            8   C1a C    -0.9552   -1.7276
            9   C1a C     0.4828   -1.7241
            10  C2y C    -0.2379    1.1724
            11  O1a O     1.1931    1.1724
            12  C1a C    -0.2379    2.0035
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11   10  12 1
            12    7  10 1


entry: C09855
name: --- - Annotinine
formula: C16H21NO3
kcf:
ATOM        20
            1   C1z C    17.6697  -13.4116
            2   C1z C    17.6663  -14.1971
            3   C1y C    16.9842  -13.0193
            4   C1y C    18.3552  -13.0227
            5   C1y C    17.6628  -12.6296
            6   C1y C    18.3448  -14.5902
            7   N1y N    16.9945  -14.5867
            8   C1x C    16.9842  -13.8047
            9   C1y C    16.3083  -13.4116
            10  O2x O    16.3014  -12.6400
            11  C1x C    19.0303  -13.4185
            12  C7x C    19.0268  -12.6262
            13  C1a C    18.1010  -11.9406
            14  C1y C    19.0268  -14.2005
            15  C1x C    18.3414  -15.3723
            16  C1x C    16.3083  -14.1971
            17  C1x C    16.9945  -15.3689
            18  O7x O    19.7020  -13.8082
            19  C1x C    17.6663  -15.7585
            20  O7x O    19.2390  -11.8331
BOND        25
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Up
            4     2   6 1
            5     2   7 1
            6     2   8 1 #Up
            7     3   9 1
            8     3  10 1
            9     4  11 1
            10    4  12 1 #Up
            11    5  13 1
            12    6  14 1
            13    6  15 1
            14    7  16 1
            15    7  17 1
            16   12  18 1
            17   15  19 1
            18    5   8 1
            19    9  10 1
            20    9  16 1
            21   11  14 1
            22   14  18 1 #Up
            23   17  19 1
            24    1   2 1
            25   12  20 2


entry: C09856
name: --- - Carolinianine
formula: C16H24N2O2
kcf:
ATOM        20
            1   N1y N    -0.4310    0.0000
            2   C1y C     0.2828   -0.4103
            3   C1y C    -1.1448   -0.4069
            4   C1y C    -0.4276    0.8310
            5   N1y N     1.0035   -0.0034
            6   C1x C     0.2828   -1.2345
            7   C2x C    -1.8621    0.0000
            8   C1y C    -1.1448   -1.2310
            9   C1x C     0.2931    1.2448
            10  C1x C    -1.1414    1.2448
            11  C1y C     1.0103    0.8241
            12  C5x C     1.7138   -0.4207
            13  C1x C    -0.4310   -1.6483
            14  C2y C    -1.8621    0.8310
            15  O1a O    -1.8655   -1.6414
            16  C1x C     1.7276    1.2345
            17  C1x C     2.4345   -0.0172
            18  O5x O     1.7069   -1.2483
            19  C1a C    -2.5828    1.2448
            20  C1x C     2.4414    0.8103
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   14  19 1
            19   16  20 1
            20    8  13 1
            21    9  11 1
            22   10  14 1
            23   17  20 1


entry: C09858
name: --- - Evodone
formula: C10H12O2
kcf:
ATOM        12
            1   C8y C     0.6621    0.0621
            2   C8y C    -0.0552   -0.3448
            3   C1x C     0.6621    0.8931
            4   O2x O     1.2724   -0.4931
            5   C5x C    -0.7759    0.0621
            6   C8y C     0.1138   -1.1517
            7   C1y C    -0.0552    1.3069
            8   C8x C     0.9345   -1.2448
            9   C1x C    -0.7759    0.8931
            10  O5x O    -1.4931   -0.3517
            11  C1a C    -0.4414   -1.7690
            12  C1a C    -0.0517    2.1379
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Up
            12    6   8 2
            13    7   9 1


entry: C09859
name: --- - Fenchone - (1R,4S)-(+)-fenchone
formula: C10H16O
kcf:
ATOM        11
            1   C1z C    11.1546   -8.8980
            2   C1x C    11.5505   -8.3065
            3   C5x C    10.4171   -9.2898
            4   C1x C    12.0195   -9.0440
            5   C1a C    10.9322   -8.3526
            6   C1y C    11.5505   -9.5591
            7   C1z C    10.8089  -10.1010
            8   C1x C    12.4383   -9.8049
            9   O5x O     9.7742   -9.0804
            10  C1a C    10.1667  -10.3083
            11  C1a C    10.8167  -10.7792
BOND        12
            1     1   4 1
            2     1   5 1
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     6   7 1
            7     6   8 1
            8     3   9 2
            9     1   2 1
            10    7  10 1
            11    1   3 1
            12    7  11 1


entry: C09860
name: --- - Cernuine
formula: C16H26N2O
kcf:
ATOM        19
            1   N1y N    -0.5276   -0.0828
            2   C1y C     0.1862   -0.5000
            3   C1y C    -0.5241    0.7448
            4   C1y C    -1.2414   -0.4966
            5   N1y N     0.9069   -0.0862
            6   C1x C     0.1862   -1.3241
            7   C1x C     0.1966    1.1552
            8   C1x C    -1.2414    1.1586
            9   C1x C    -1.9621   -0.0828
            10  C1x C    -1.2448   -1.3207
            11  C1y C     0.9138    0.7379
            12  C5x C     1.6138   -0.5103
            13  C1x C    -0.5310   -1.7310
            14  C1y C    -1.9621    0.7448
            15  C1x C     1.6276    1.1448
            16  C1x C     2.3345   -0.1000
            17  O5x O     1.6103   -1.3379
            18  C1a C    -2.6828    1.1586
            19  C1x C     2.3414    0.7276
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 2
            17   14  18 1 #Down
            18   15  19 1
            19    7  11 1
            20    9  14 1
            21   10  13 1
            22   16  19 1


entry: C09861
name: --- - Geranyl acetate
formula: C12H20O2
kcf:
ATOM        14
            1   C2c C     0.0000    0.0000
            2   C1b C    -0.7172   -0.4172
            3   C2b C     0.7172   -0.4138
            4   C1a C     0.0000    0.8276
            5   C1b C    -1.4345   -0.0034
            6   C1b C     1.4345    0.0034
            7   C2b C    -2.1483   -0.4207
            8   O7a O     2.1517   -0.4069
            9   C2c C    -2.8621   -0.0069
            10  C7a C     2.8621    0.0069
            11  C1a C    -3.5793   -0.4241
            12  C1a C    -2.8655    0.8207
            13  C1a C     3.5793   -0.4034
            14  O7a O     2.8621    0.8379
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2


entry: C09862
name: --- - Fawcettidine
formula: C16H23NO
kcf:
ATOM        18
            1   C1z C     5.3876  -11.7975
            2   C2y C     4.6497  -12.1424
            3   C1y C     5.4566  -10.9803
            4   C1y C     6.1462  -12.1148
            5   C1x C     4.6738  -11.3941
            6   N1y N     4.4704  -12.9389
            7   C2x C     3.9807  -11.6768
            8   C1x C     6.2531  -10.7975
            9   C1x C     4.7876  -10.5148
            10  C5x C     6.6773  -11.4975
            11  C1x C     6.3083  -12.9458
            12  C1x C     3.8773  -11.9355
            13  C1x C     3.6773  -12.7320
            14  C1x C     4.9773  -13.5837
            15  C1y C     4.0497  -10.8630
            16  O5x O     7.4600  -11.2734
            17  C1x C     5.7945  -13.5837
            18  C1a C     3.3290  -10.4561
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15   10  16 2
            16   11  17 1
            17   15  18 1 #Down
            18    8  10 1
            19    9  15 1
            20   12  13 1
            21   14  17 1


entry: C09863
name: --- - Linalyl acetate
formula: C12H20O2
kcf:
ATOM        14
            1   C1d C    26.1504  -20.3528
            2   C1b C    24.9418  -21.0536
            3   C2b C    27.3652  -21.0536
            4   C1b C    23.7330  -20.3528
            5   C2a C    28.5797  -20.3528
            6   C2b C    22.5182  -21.0536
            7   C2c C    21.3037  -20.3528
            8   C1a C    20.0949  -21.0536
            9   C1a C    21.3037  -18.9514
            10  O7a O    27.1455  -19.3731
            11  C7a C    27.1039  -17.9767
            12  C1a C    28.2924  -17.2422
            13  O7a O    25.8735  -17.3145
            14  C1a C    25.1523  -19.3568
BOND        13
            1     4   6 1
            2     6   7 2
            3     7   8 1
            4     7   9 1
            5     1  10 1 #Up
            6     1   2 1
            7    10  11 1
            8     1   3 1
            9    11  12 1
            10    2   4 1
            11   11  13 2
            12    3   5 2
            13    1  14 1 #Down


entry: C09864
name: --- - Fawcettimine
formula: C16H25NO2
kcf:
ATOM        19
            1   C1z C     9.3793   -8.0809
            2   C1z C     8.6372   -8.4258
            3   C1y C     9.4483   -7.2595
            4   C1y C    10.1421   -8.3982
            5   C1x C     8.6613   -7.6775
            6   N1y N     8.4579   -9.2264
            7   C1x C     7.9641   -7.9602
            8   C1x C    10.2490   -7.0767
            9   C1x C     8.7751   -6.7898
            10  C5x C    10.6773   -7.7809
            11  C1x C    10.3042   -9.2333
            12  C1x C     7.8607   -8.2189
            13  C1x C     7.6607   -9.0195
            14  C1x C     8.9690   -9.8754
            15  C1y C     8.0372   -7.1422
            16  O5x O    11.4642   -7.5526
            17  C1x C     9.7904   -9.8754
            18  C1a C     7.3124   -6.7311
            19  O1a O     9.2208   -8.9708
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1 #Down
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15   10  16 2
            16   11  17 1
            17   15  18 1 #Down
            18    8  10 1
            19    9  15 1
            20   12  13 1
            21   14  17 1
            22    2  19 1


entry: C09865
name: --- - Flabellidine
formula: C18H28N2O
kcf:
ATOM        21
            1   C1z C     9.1142   -9.4492
            2   C2y C     9.8010   -9.8367
            3   C1y C     9.1177   -8.6556
            4   C1x C     8.4275   -9.0473
            5   N1x N     8.4413   -9.8402
            6   C2y C    10.4809   -9.4520
            7   C1x C     9.7906  -10.6228
            8   C1y C     9.8044   -8.2681
            9   C1x C     8.4413   -8.2647
            10  C1y C     9.0030   -7.4639
            11  C1x C     7.7544   -9.4492
            12  C1x C    10.4844   -8.6625
            13  N1y N    11.1608   -9.8505
            14  C1x C    10.4706  -11.0249
            15  C1x C     9.8066   -7.4654
            16  C1x C     7.7544   -8.6556
            17  C1x C    11.1539  -10.6366
            18  C5a C    11.8441   -9.4624
            19  C1a C    12.5206   -9.8609
            20  O5a O    11.8406   -8.6728
            21  C1a C     8.5423   -6.8048
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16   13  17 1
            17   13  18 1
            18   18  19 1
            19   18  20 2
            20    8  12 1
            21   11  16 1
            22   14  17 1
            23   15  10 1
            24   10  21 1 #Down


entry: C09866
name: --- - Huperzine B
formula: C16H20N2O
kcf:
ATOM        19
            1   C1z C     8.2475  -12.9742
            2   C8y C     8.9302  -13.3617
            3   C1y C     8.2510  -12.1848
            4   C1x C     7.5650  -12.5764
            5   N1x N     7.5788  -13.3652
            6   C8y C     9.6059  -12.9811
            7   C8x C     8.9198  -14.1436
            8   C1y C     8.9336  -11.7973
            9   C1x C     7.5788  -11.7939
            10  C2y C     8.1363  -10.9973
            11  C1x C     6.8961  -12.9742
            12  C1x C     9.6094  -12.1917
            13  N4x N    10.2816  -13.3755
            14  C8x C     9.5956  -14.5415
            15  C2x C     8.9358  -10.9987
            16  C1x C     6.8961  -12.1848
            17  C8y C    10.2747  -14.1574
            18  C1a C     7.6756  -10.3423
            19  O5x O    10.9649  -14.5634
BOND        22
            1     1   3 1
            2     1   4 1 #Up
            3     1   5 1
            4     2   6 2
            5     2   7 1
            6     3   8 1
            7     3   9 1
            8     4  10 1
            9     5  11 1
            10    6  12 1
            11    6  13 1
            12    7  14 2
            13    8  15 1 #Up
            14    9  16 1
            15   13  17 1
            16    8  12 1
            17   11  16 1
            18   14  17 1
            19   15  10 2
            20   10  18 1
            21    1   2 1
            22   17  19 2


entry: C09867
name: --- - Inundatine
formula: C16H23NO2
kcf:
ATOM        19
            1   C1z C     8.9956  -11.4721
            2   C1y C     8.9990  -10.7611
            3   C1z C     9.6129  -11.8339
            4   N1y N     8.3858  -11.8305
            5   C1y C     9.6233  -10.4076
            6   C1x C     8.1004  -10.2167
            7   C5x C    10.2365  -11.4790
            8   C1x C     9.6129  -12.5415
            9   C1x C     7.4906  -11.3680
            10  C1x C     8.3823  -12.5380
            11  C1y C     8.9102   -9.6799
            12  C1x C    10.2400  -10.7645
            13  C1y C     8.1031  -11.3736
            14  O5x O    10.8504  -11.8374
            15  C1y C     8.9921  -12.8957
            16  C1x C     9.6268   -9.6742
            17  C1x C     8.3542  -11.1083
            18  C1a C     8.4916   -9.0759
            19  O1a O     8.9877  -13.6290
BOND        23
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 1
            5     4  10 1
            6     5  12 1
            7     6  13 1
            8     7  14 2
            9     8  15 1
            10    7  12 1
            11    9  13 1
            12   10  15 1
            13    5  16 1 #Up
            14   16  11 1
            15    1   2 1
            16    1  17 1 #Up
            17   17  11 1
            18    1   3 1
            19   11  18 1 #Down
            20    1   4 1
            21    2   5 1
            22   15  19 1 #Up
            23    3  13 1 #Down


entry: C09868
name: --- - Menthofuran
formula: C10H14O
kcf:
ATOM        11
            1   C8y C     0.5276    0.0345
            2   C8y C    -0.1931   -0.3793
            3   O2x O     1.1379   -0.5241
            4   C1x C     0.5276    0.8621
            5   C8y C    -0.0241   -1.1897
            6   C1x C    -0.9103    0.0345
            7   C8x C     0.8000   -1.2828
            8   C1y C    -0.1897    1.2793
            9   C1a C    -0.5793   -1.8069
            10  C1x C    -0.9103    0.8621
            11  C1a C    -0.1897    2.1069
BOND        12
            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 1
            8     5   9 1
            9     6  10 1
            10    8  11 1 #Up
            11    5   7 2
            12    8  10 1


entry: C09869
name: --- - Lucidine B - Serratanine
formula: C30H49N3O
kcf:
ATOM        34
            1   C1y C    10.3112   -6.8428
            2   C1y C     9.9560   -7.5690
            3   C1y C    11.1201   -6.7842
            4   C1x C     9.9629   -6.1098
            5   C1x C     9.1643   -7.7552
            6   C1x C    10.4105   -8.2365
            7   C1x C    11.5746   -7.4517
            8   C1y C     9.1712   -5.9270
            9   C2y C     8.5348   -7.2421
            10  C1y C    11.2159   -8.1855
            11  C1x C     9.7872   -5.3875
            12  C1y C     8.5383   -6.4366
            13  N2x N     7.8362   -7.6448
            14  C1a C    11.6152   -8.8772
            15  C1x C     7.8397   -6.0305
            16  C1y C     7.1370   -7.2387
            17  C1x C     7.1370   -6.4332
            18  C1b C     6.4418   -7.6448
            19  C1y C     6.4453   -8.4503
            20  C1y C     7.1404   -8.8530
            21  C1x C     5.7398   -8.8530
            22  C1y C     7.1370   -9.6620
            23  C1x C     7.8431   -8.4503
            24  C1y C     5.7398   -9.6620
            25  N1y N     7.8362  -10.0681
            26  C1x C     6.4453  -10.0647
            27  C1x C     8.5383   -8.8599
            28  C1a C     5.0371  -10.0612
            29  C1x C     8.5417   -9.6689
            30  C5a C     7.8328  -10.8701
            31  C1a C     8.5314  -11.2694
            32  O5a O     7.1335  -11.2728
            33  N1y N    11.4758   -6.0502
            34  C1a C    12.2357   -5.7494
BOND        39
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     6  10 1
            9     8  12 1
            10    9  13 2
            11   10  14 1 #Down
            12   12  15 1
            13   13  16 1
            14   15  17 1
            15   16  18 1
            16   18  19 1
            17   19  20 1
            18   19  21 1
            19   20  22 1
            20   20  23 1
            21   21  24 1
            22   22  25 1
            23   22  26 1
            24   23  27 1
            25   24  28 1 #Up
            26   25  29 1
            27   25  30 1
            28   30  31 1
            29   30  32 2
            30    7  10 1
            31    8  11 1 #Up
            32    9  12 1
            33   16  17 1
            34   24  26 1
            35   27  29 1
            36    3  33 1 #Up
            37   33  11 1
            38    1   2 1
            39   33  34 1


entry: C09870
name: --- - (-)-Menthyl acetate - l-Menthyl acetate
formula: C12H22O2
kcf:
ATOM        14
            1   C1y C    -0.6138   -0.4172
            2   C1y C     0.1034    0.0000
            3   C1x C    -1.3345    0.0000
            4   C1c C    -0.6103   -1.2448
            5   C1x C     0.1034    0.8276
            6   O7a O     0.8172   -0.4172
            7   C1x C    -1.3345    0.8276
            8   C1a C    -1.3310   -1.6586
            9   C1a C     0.1069   -1.6586
            10  C1y C    -0.6138    1.2414
            11  C7a C     1.5345    0.0034
            12  C1a C    -0.6103    2.0690
            13  C1a C     2.2517   -0.4103
            14  O7a O     1.5310    0.8345
BOND        14
            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     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   11  14 2
            14    7  10 1


entry: C09871
name: --- - Nerol
formula: C10H18O
kcf:
ATOM        11
            1   C2c C     0.9862    0.2828
            2   C1b C     0.2759   -0.1345
            3   C2b C     1.7035   -0.1310
            4   C1a C     0.9862    1.1103
            5   C1b C    -0.4414    0.2793
            6   C1b C     1.7000   -0.9586
            7   C2b C    -1.1586   -0.1379
            8   O1a O     2.2862   -1.5483
            9   C2c C    -1.8759    0.2759
            10  C1a C    -2.5897   -0.1414
            11  C1a C    -1.8759    1.1035
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     9  10 1
            10    9  11 1


entry: C09872
name: --- - Luciduline
formula: C13H21NO
comment: (+)-form
kcf:
ATOM        15
            1   C1y C     0.0828    0.2621
            2   C1y C     0.0793   -0.5241
            3   C1y C     0.7690    0.6552
            4   C1x C    -0.5966    0.6586
            5   N1y N    -0.5966   -0.9207
            6   C1x C     0.7621   -0.9241
            7   C1x C     0.3655    1.3414
            8   C1x C     1.4483    0.2552
            9   C1y C    -1.2828    0.2621
            10  C1x C    -1.2828   -0.5241
            11  C1a C    -0.6034   -1.7069
            12  C1y C     1.4448   -0.5310
            13  C5x C    -1.0793    1.0276
            14  C1a C     2.1241   -0.9241
            15  O5x O    -1.6414    1.5931
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   12  14 1 #Up
            14   13  15 2
            15    8  12 1
            16    9  10 1
            17    9  13 1 #Down


entry: C09873
name: --- - beta-Ocimene
formula: C10H16
kcf:
ATOM        10
            1   C2c C     1.1448    0.0034
            2   C2b C     0.4276   -0.4138
            3   C2b C     1.8621   -0.4103
            4   C1a C     1.1448    0.8310
            5   C1b C    -0.2828    0.0000
            6   C2a C     2.5793    0.0069
            7   C2b C    -1.0000   -0.4172
            8   C2c C    -1.7172   -0.0034
            9   C1a C    -2.4345   -0.4207
            10  C1a C    -1.7207    0.8241
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 2
            8     8   9 1
            9     8  10 1


entry: C09874
name: --- - Lycocernuine
formula: C16H26N2O2
kcf:
ATOM        20
            1   N1y N    -0.4310    0.0000
            2   C1y C     0.2828   -0.4103
            3   C1y C    -1.1448   -0.4069
            4   C1y C    -0.4276    0.8310
            5   N1y N     1.0035   -0.0034
            6   C1x C     0.2828   -1.2345
            7   C1x C    -1.8621    0.0000
            8   C1y C    -1.1448   -1.2310
            9   C1x C     0.2931    1.2448
            10  C1x C    -1.1414    1.2448
            11  C1y C     1.0103    0.8241
            12  C5x C     1.7138   -0.4207
            13  C1x C    -0.4310   -1.6483
            14  C1y C    -1.8621    0.8310
            15  O1a O    -1.8655   -1.6414
            16  C1x C     1.7276    1.2345
            17  C1x C     2.4345   -0.0172
            18  O5x O     1.7069   -1.2483
            19  C1a C    -2.5828    1.2448
            20  C1x C     2.4414    0.8103
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   14  19 1 #Down
            19   16  20 1
            20    8  13 1
            21    9  11 1
            22   10  14 1
            23   17  20 1


entry: C09875
name: --- - (R)-(-)-alpha-Phellandrene
formula: C10H16
comment: (-)-form
kcf:
ATOM        10
            1   C1y C     0.0000   -0.4172
            2   C1c C     0.0000   -1.2448
            3   C1x C     0.7172    0.0000
            4   C2x C    -0.7207    0.0000
            5   C1a C    -0.7172   -1.6586
            6   C1a C     0.7207   -1.6552
            7   C2x C     0.7172    0.8310
            8   C2x C    -0.7207    0.8310
            9   C2y C     0.0000    1.2414
            10  C1a C     0.0000    2.0724
BOND        10
            1     1   2 1 #Down
            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     7   9 2
            9     9  10 1
            10    8   9 1


entry: C09876
name: --- - Lycodine
formula: C16H22N2
kcf:
ATOM        18
            1   C1z C     8.8013  -11.5284
            2   C1y C     8.8047  -10.7397
            3   C8y C     9.4770  -11.9159
            4   C1x C     8.1152  -11.1272
            5   N1x N     8.1255  -11.9159
            6   C1y C     9.4839  -10.3480
            7   C1x C     8.1152  -10.3445
            8   C8y C    10.1596  -11.5284
            9   C8x C     9.4667  -12.6978
            10  C1y C     8.6659   -9.5495
            11  C1x C     7.4430  -11.5284
            12  C1x C    10.1630  -10.7466
            13  C1x C     9.4638   -9.5495
            14  C1x C     7.4430  -10.7397
            15  N5x N    10.8361  -11.9297
            16  C8x C    10.1431  -13.0957
            17  C8x C    10.8258  -12.7151
            18  C1a C     8.2050   -8.8976
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   15  17 2
            17    8  12 1
            18   11  14 1
            19   16  17 1
            20   13  10 1
            21   10  18 1 #Down


entry: C09877
name: --- - (+)-beta-Phellandrene
formula: C10H16
comment: (+)-form
kcf:
ATOM        10
            1   C1y C    16.3167  -15.9339
            2   C1c C    16.3167  -16.7573
            3   C1x C    17.0332  -15.5208
            4   C2x C    15.6036  -15.5208
            5   C1a C    17.0297  -17.1711
            6   C1a C    15.6001  -17.1677
            7   C1x C    17.0332  -14.6940
            8   C2x C    15.6036  -14.6940
            9   C2y C    16.3167  -14.2836
            10  C2a C    16.3167  -13.4568
BOND        10
            1     1   2 1 #Up
            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     7   9 1
            9     9  10 2
            10    8   9 1


entry: C09878
name: --- - Lycofawcine
formula: C18H29NO4
kcf:
ATOM        23
            1   C1z C    11.1486  -10.9918
            2   C1z C    11.1555  -10.1947
            3   C1y C    11.8319  -11.3828
            4   N1y N    10.4652  -11.3828
            5   C1x C    10.4548  -10.5898
            6   C1y C    11.8422   -9.8072
            7   C1x C    10.4548   -9.8038
            8   O1a O    11.8353  -10.5932
            9   C1y C    12.5255  -10.9953
            10  C1x C    11.8284  -12.1723
            11  C1x C     9.7826  -10.9918
            12  C1x C    10.4652  -12.1689
            13  C1y C    11.0466   -9.0017
            14  C1x C    12.5290  -10.2016
            15  C1y C    11.8520   -9.0017
            16  C1x C     9.7826  -10.1947
            17  O7a O    13.2055  -11.3897
            18  C1x C    11.1486  -12.5674
            19  C7a C    13.8922  -10.9953
            20  C1a C    14.5755  -11.3862
            21  O7a O    13.8888  -10.1982
            22  C1a C    10.5879   -8.3412
            23  O1a O    12.4263   -8.4343
BOND        26
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Up
            4     2   6 1
            5     2   7 1
            6     2   8 1 #Up
            7     3   9 1
            8     3  10 1
            9     4  11 1
            10    4  12 1
            11    5  13 1
            12    6  14 1
            13    6  15 1
            14    7  16 1
            15    9  17 1 #Up
            16   10  18 1
            17   17  19 1
            18   19  20 1
            19   19  21 2
            20    9  14 1
            21   11  16 1
            22   12  18 1
            23   15  13 1
            24   13  22 1 #Down
            25    1   2 1
            26   15  23 1 #Up


entry: C09879
name: --- - Lycoflexine
formula: C17H25NO2
kcf:
ATOM        20
            1   C1z C    12.0466   -8.2911
            2   C1z C    11.2174   -7.9469
            3   C5x C    12.5395   -7.6951
            4   C1x C    12.5342   -8.9544
            5   C1x C    12.8297   -8.3293
            6   C1y C    11.3415   -7.0978
            7   C5x C    10.3991   -8.2262
            8   C1x C    10.6135   -8.5030
            9   C1x C    12.1560   -6.9599
            10  O5x O    13.3643   -7.6917
            11  N1y N    12.0112   -9.7874
            12  C1x C    13.1602   -9.0820
            13  C1x C    10.6891   -6.5764
            14  C1x C     9.7467   -7.7089
            15  O5x O    10.1819   -9.0199
            16  C1x C    10.6135   -9.2820
            17  C1x C    11.2105   -9.8035
            18  C1x C    12.7499   -9.7966
            19  C1y C     9.9090   -6.8840
            20  C1a C     9.3228   -6.2902
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 2
            10   11   4 1 #Down
            11    5  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    7  15 2
            15    8  16 1
            16   11  17 1
            17   11  18 1
            18   13  19 1
            19   19  20 1 #Down
            20    6   9 1
            21   12  18 1
            22   14  19 1
            23   16  17 1


entry: C09880
name: --- - alpha-Pinene
formula: C10H16
kcf:
ATOM        10
            1   C1y C    12.4924   -9.3698
            2   C1z C    12.4924  -10.1958
            3   C1x C    11.7720   -9.7832
            4   C2y C    11.7789   -8.9572
            5   C1y C    11.7789  -10.6092
            6   C1a C    13.3150  -10.1958
            7   C1a C    13.0699  -10.7803
            8   C1a C    11.7720   -8.1346
            9   C1x C    11.0681  -10.1958
            10  C2x C    11.0498   -9.3656
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     4  10 2
            8     4   8 1
            9     5   9 1
            10    5   3 1
            11   10   9 1


entry: C09881
name: --- - Lyconnotine
formula: C17H25NO3
kcf:
ATOM        21
            1   C1z C    11.1361  -10.4126
            2   C2y C    11.1430   -9.6280
            3   C1y C    11.8069  -10.7995
            4   N1y N    10.4611  -10.7995
            5   C1b C    10.4507  -10.0190
            6   C2x C    11.8172   -9.2447
            7   C2x C    10.4507   -9.2413
            8   C1y C    12.4922  -10.4161
            9   C1x C    11.8034  -11.5764
            10  C1x C     9.7867  -10.4126
            11  C1x C    10.4611  -11.5730
            12  C1c C    11.1133   -8.2517
            13  C1x C    12.4957   -9.6349
            14  C7a C    11.9063   -8.2515
            15  C2x C     9.7867   -9.6280
            16  O1a O    13.1596  -10.8064
            17  C1x C    11.1361  -11.9674
            18  C1a C    10.6588   -7.5995
            19  O7a O    12.2896   -8.9438
            20  C1a C    13.0853   -8.9582
            21  O7a O    12.3083   -7.5655
BOND        23
            1     2   6 2
            2     2   7 1
            3     3   8 1
            4     3   9 1
            5     4  10 1
            6     4  11 1
            7     5  12 1
            8     6  13 1
            9     7  15 2
            10    8  16 1 #Up
            11    9  17 1
            12    8  13 1
            13   10  15 1
            14   11  17 1
            15   14  12 1
            16   12  18 1
            17    1   2 1
            18    1   3 1
            19   14  19 1
            20    1   4 1
            21   19  20 1
            22    1   5 1 #Up
            23   14  21 2


entry: C09882
name: --- - beta-Pinene
formula: C10H16
kcf:
ATOM        10
            1   C1y C    16.6258  -14.9156
            2   C1z C    16.6258  -15.7417
            3   C1x C    15.9053  -15.3290
            4   C2y C    15.9122  -14.5030
            5   C1y C    15.9122  -16.1551
            6   C1a C    17.4483  -15.7417
            7   C1a C    17.2033  -16.3262
            8   C2a C    15.9053  -13.6805
            9   C1x C    15.2014  -15.7417
            10  C1x C    15.1831  -14.9115
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     4  10 1
            8     4   8 2
            9     5   9 1
            10    5   3 1
            11   10   9 1


entry: C09883
name: --- - Lycopodine
formula: C16H25NO
kcf:
ATOM        18
            1   C1z C    11.1622  -11.6596
            2   C1y C    11.1656  -10.8736
            3   C1y C    11.8421  -12.0505
            4   N1y N    10.4900  -12.0471
            5   C1y C    11.8525  -10.4867
            6   C1x C    10.4796  -10.4833
            7   C5x C    12.5281  -11.6624
            8   C1x C    11.8421  -12.8290
            9   C1x C     9.8073  -11.6596
            10  C1x C    10.4865  -12.8255
            11  C1y C    11.0685   -9.6841
            12  C1x C    12.5316  -10.8770
            13  C1x C     9.8073  -10.8736
            14  O5x O    13.2004  -12.0540
            15  C1x C    11.1587  -13.2207
            16  C1x C    11.8559   -9.6784
            17  C1x C    10.4583  -11.2542
            18  C1a C    10.6125   -9.0217
BOND        21
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     4  10 1
            7     5  12 1
            8     6  13 1
            9     7  14 2
            10    8  15 1
            11    7  12 1
            12    9  13 1
            13   10  15 1
            14    5  16 1 #Up
            15   16  11 1
            16    1   2 1
            17    1  17 1 #Up
            18   17  11 1
            19    1   3 1
            20   11  18 1 #Down
            21    1   4 1


entry: C09884
name: --- - Pinocarvone
formula: C10H14O
kcf:
ATOM        11
            1   C1y C    -0.6310   -0.0310
            2   C1z C    -0.8276    0.6966
            3   C1x C    -0.7862   -0.7897
            4   C2y C     0.7897    0.0103
            5   C1y C    -0.2690   -0.4172
            6   C1a C    -0.8310    1.4448
            7   C1a C    -1.5517    0.8966
            8   C5x C     0.9793   -0.7138
            9   C2a C     1.2414    0.6034
            10  C1x C     0.4552   -0.3828
            11  O5x O     1.4276   -1.3138
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11    3   5 1
            12    8  10 1


entry: C09885
name: --- - (+)-Piperitone - d-Piperitone
formula: C10H16O
comment: (+)-form
kcf:
ATOM        11
            1   C1y C    16.0310  -15.2085
            2   C5x C    15.3180  -14.7954
            3   C1x C    16.7517  -14.7954
            4   C1c C    16.0276  -16.0319
            5   C2x C    15.3180  -13.9685
            6   O5x O    14.6048  -15.2051
            7   C1x C    16.7517  -13.9685
            8   C1a C    16.7483  -16.4457
            9   C1a C    15.3145  -16.4422
            10  C2y C    16.0310  -13.5582
            11  C1a C    16.0276  -12.7314
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10   10  11 1
            11    7  10 1


entry: C09886
name: --- - Magellanine
formula: C17H25NO2
kcf:
ATOM        20
            1   C1z C     7.8125   -9.6455
            2   C1y C     8.4912  -10.1351
            3   C1y C     8.0709   -8.8515
            4   C1x C     7.1406  -10.1402
            5   C5x C     7.0006   -9.8135
            6   C1y C     8.2319  -10.9302
            7   C1y C     9.1697   -9.6426
            8   C1x C     8.9082   -8.8482
            9   C1x C     7.5205   -8.2288
            10  C1y C     7.3968  -10.9269
            11  C2x C     6.4416   -9.1970
            12  O5x O     6.7345  -10.5977
            13  C1x C     8.6481  -11.6523
            14  O1a O     9.9519   -9.9021
            15  C2y C     6.7041   -8.4030
            16  C1x C     6.9845  -11.6482
            17  C1x C     8.2285  -12.3683
            18  C1a C     6.1474   -7.7760
            19  N1y N     7.3967  -12.3662
            20  C1a C     6.9330  -13.0557
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1 #Down
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   19  20 1
            20    6  10 1
            21    7   8 1
            22   11  15 2
            23   17  19 1


entry: C09887
name: --- - Piquerol A
formula: C10H14O2
kcf:
ATOM        12
            1   C1y C    16.3290  -14.8342
            2   C2y C    15.6125  -14.4204
            3   C1y C    17.0421  -14.4204
            4   C2c C    16.3290  -15.6577
            5   C1y C    15.6125  -13.5970
            6   C2a C    14.8995  -14.8342
            7   C2x C    17.0421  -13.5970
            8   O1a O    17.7552  -14.8342
            9   C2a C    15.6159  -16.0707
            10  C1a C    17.0456  -16.0707
            11  C2x C    16.3290  -13.1839
            12  O1a O    14.8995  -13.1839
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    7  11 2


entry: C09888
name: --- - Megastachine
formula: C20H29NO3
kcf:
ATOM        24
            1   C1z C    -0.3655   -0.1138
            2   C1y C     0.3862   -0.4069
            3   C1y C    -0.3621    0.7000
            4   C2y C    -1.0586   -0.5138
            5   C1x C    -1.0759    0.2966
            6   C1y C     0.8931    0.2862
            7   C1x C     0.6310   -1.1724
            8   C1y C     0.4138    0.9483
            9   C1x C    -1.0621    1.1069
            10  N1y N    -1.1793   -1.3138
            11  C2x C    -1.7793   -0.1069
            12  C1x C    -2.0000   -0.4966
            13  C1y C     1.6724    0.5310
            14  C1x C     0.1793   -1.8414
            15  O7x O     0.8966    1.6103
            16  C1y C    -1.7690    0.7000
            17  C1x C    -1.9966   -1.3069
            18  C1x C    -0.6276   -1.9069
            19  C7x C     1.6793    1.3517
            20  C1c C     2.0759   -0.1690
            21  C1a C    -2.4759    1.1069
            22  O7x O     2.3759    1.7586
            23  C1a C     2.8828   -0.1690
            24  O1a O     1.6655   -0.8690
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 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   13  19 1
            19   13  20 1
            20   16  21 1 #Down
            21   19  22 2
            22   20  23 1
            23   20  24 1 #Up
            24    6   8 1
            25   11  16 1
            26   12  17 1
            27   14  18 1
            28   15  19 1


entry: C09889
name: --- - alpha-Obscurine
formula: C17H26N2O
kcf:
ATOM        20
            1   C1z C     8.2984  -15.5651
            2   C2y C     8.9776  -15.9560
            3   C1y C     8.3018  -14.7755
            4   C1x C     7.6055  -15.1707
            5   N1y N     7.6158  -15.9595
            6   C2y C     9.6637  -15.5720
            7   C1x C     8.9672  -16.7414
            8   C1y C     8.9845  -14.3846
            9   C1x C     7.6055  -14.3811
            10  C1y C     8.1596  -13.5867
            11  C1x C     6.9366  -15.5651
            12  C1a C     7.6124  -16.7448
            13  C1x C     9.6671  -14.7790
            14  N1x N    10.3393  -15.9767
            15  C1x C     9.6430  -17.1427
            16  C1x C     8.9609  -13.5867
            17  C1x C     6.9366  -14.7755
            18  C5x C    10.3290  -16.7621
            19  O5x O    11.0116  -17.1496
            20  C1a C     7.6948  -12.9347
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   14  18 1
            18   18  19 2
            19    8  13 1
            20   11  17 1
            21   15  18 1
            22   16  10 1
            23   10  20 1 #Down


entry: C09890
name: --- - beta-Obscurine
formula: C17H24N2O
kcf:
ATOM        20
            1   C1z C    10.8818  -10.8984
            2   C8y C    11.5609  -11.2893
            3   C1y C    10.8852  -10.1089
            4   C1x C    10.1888  -10.5040
            5   N1y N    10.1991  -11.2928
            6   C8y C    12.2470  -10.9053
            7   C8x C    11.5505  -12.0747
            8   C1y C    11.5678   -9.7180
            9   C1x C    10.1888   -9.7145
            10  C1y C    10.7638   -8.9201
            11  C1x C     9.5199  -10.8984
            12  C1a C    10.1957  -12.0781
            13  C1x C    12.2504  -10.1124
            14  N4x N    12.9227  -11.3100
            15  C8x C    12.2263  -12.4760
            16  C1x C    11.5651   -8.9201
            17  C1x C     9.5199  -10.1089
            18  C8y C    12.9124  -12.0954
            19  O5x O    13.5949  -12.4829
            20  C1a C    10.3028   -8.2653
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   14  18 1
            18   18  19 2
            19    8  13 1
            20   11  17 1
            21   15  18 1
            22   16  10 1
            23   10  20 1 #Down


entry: C09891
name: --- - Oxolucidine B - Serratanine B
formula: C30H49N3O2
kcf:
ATOM        35
            1   C1y C    10.6029   -5.8845
            2   C1y C    10.2477   -6.6107
            3   C1y C    11.4117   -5.8259
            4   C1x C    10.2546   -5.1514
            5   C1x C     9.4560   -6.7969
            6   C1x C    10.7022   -7.2781
            7   C1x C    11.8663   -6.4934
            8   C1y C     9.4629   -4.9686
            9   C2y C     8.8264   -6.2837
            10  C1y C    11.5076   -7.2272
            11  C1x C    10.0789   -4.4292
            12  C1z C     8.8299   -5.4783
            13  N2x N     8.1279   -6.6865
            14  C1a C    11.9069   -7.9189
            15  C1x C     8.1314   -5.0721
            16  C1y C     7.4286   -6.2803
            17  C1x C     7.4286   -5.4749
            18  C1b C     6.7335   -6.6865
            19  C1y C     6.7370   -7.4919
            20  C1y C     7.4320   -7.8947
            21  C1x C     6.0315   -7.8947
            22  C1y C     7.4286   -8.7036
            23  C1x C     8.1348   -7.4919
            24  C1y C     6.0315   -8.7036
            25  N1y N     8.1279   -9.1098
            26  C1x C     6.7370   -9.1064
            27  C1x C     8.8299   -7.9016
            28  C1a C     5.3288   -9.1029
            29  C1x C     8.8333   -8.7105
            30  C5a C     8.1245   -9.9117
            31  C1a C     8.8230  -10.3111
            32  O5a O     7.4251  -10.3145
            33  O1a O     8.8230   -4.6659
            34  N1y N    11.7675   -5.0919
            35  C1a C    12.5273   -4.7910
BOND        40
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     6  10 1
            9     8  12 1
            10    9  13 2
            11   10  14 1 #Down
            12   12  15 1
            13   13  16 1
            14   15  17 1
            15   16  18 1
            16   18  19 1
            17   19  20 1
            18   19  21 1
            19   20  22 1
            20   20  23 1
            21   21  24 1
            22   22  25 1
            23   22  26 1
            24   23  27 1
            25   24  28 1 #Up
            26   25  29 1
            27   25  30 1
            28   30  31 1
            29   30  32 2
            30    7  10 1
            31    8  11 1 #Up
            32    9  12 1
            33   16  17 1
            34   24  26 1
            35   27  29 1
            36   12  33 1 #Up
            37    3  34 1 #Up
            38   34  11 1
            39    1   2 1
            40   34  35 1


entry: C09892
name: --- - Phlegmarine
formula: C16H30N2
kcf:
ATOM        18
            1   C1y C    -0.1621   -0.0448
            2   C1y C    -0.8793   -0.4586
            3   C1b C    -0.1586    0.7862
            4   C1x C     0.5586   -0.4586
            5   C1y C    -0.8759   -1.2897
            6   C1x C    -1.6000   -0.0483
            7   C1y C     0.5586    1.1966
            8   C1y C     0.5586   -1.2897
            9   C1x C    -0.1621   -1.7035
            10  N1x N    -1.5931   -1.7035
            11  C1x C    -2.3172   -0.4655
            12  C1x C     0.5586    2.0241
            13  N1x N     1.2759    0.7862
            14  C1a C     1.2793   -1.6965
            15  C1x C    -2.3103   -1.2966
            16  C1x C     1.2759    2.4414
            17  C1x C     1.9931    1.1966
            18  C1x C     1.9931    2.0241
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18    8   9 1
            19   11  15 1
            20   17  18 1


entry: C09893
name: --- - Pulegone - (+)-Pulegone
formula: C10H16O
comment: (+)-form
kcf:
ATOM        11
            1   C2y C     4.9482  -12.6585
            2   C5x C     5.6612  -12.2454
            3   C1x C     4.2316  -12.2454
            4   C2c C     4.9516  -13.4819
            5   C1x C     5.6612  -11.4185
            6   O5x O     6.3743  -12.6551
            7   C1x C     4.2316  -11.4185
            8   C1a C     4.2350  -13.8957
            9   C1a C     5.6647  -13.8922
            10  C1y C     4.9482  -11.0082
            11  C1a C     4.9516  -10.1814
BOND        11
            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     4   9 1
            9     5  10 1
            10   10  11 1 #Up
            11    7  10 1


entry: C09894
name: --- - Pyrethrin II
formula: C22H28O5
kcf:
ATOM        27
            1   C1y C    22.5359  -20.1925
            2   C1y C    23.9402  -20.1808
            3   C1z C    23.2321  -18.9638
            4   C2b C    21.3247  -19.4903
            5   C7a C    25.1514  -19.4846
            6   C1a C    22.5242  -17.7526
            7   C1a C    23.9285  -17.7526
            8   C2c C    20.1135  -20.1867
            9   O7a O    26.3566  -20.1808
            10  O7a O    25.1514  -18.0803
            11  C1a C    20.1077  -21.5910
            12  C7a C    18.9082  -19.4903
            13  C1y C    27.5738  -19.4846
            14  C2y C    28.9721  -19.4846
            15  C1x C    27.1407  -18.1505
            16  C2y C    29.4109  -18.1505
            17  C1a C    29.7971  -20.6138
            18  C5x C    28.2757  -17.3255
            19  C1b C    30.6163  -17.4484
            20  O5x O    28.2757  -15.9270
            21  C2b C    31.8216  -18.1446
            22  C2b C    33.0328  -17.4484
            23  O7a O    17.6955  -20.1847
            24  C1a C    16.4865  -19.4847
            25  O7a O    18.9110  -18.0904
            26  C2b C    33.0353  -16.0485
            27  C2a C    34.2489  -15.3508
BOND        28
            1     2   5 1 #Down
            2     3   6 1
            3     3   7 1
            4     4   8 2
            5     5   9 1
            6     5  10 2
            7     8  11 1
            8     8  12 1
            9    13   9 1 #Up
            10   13  14 1
            11   13  15 1
            12   14  16 2
            13   14  17 1
            14   15  18 1
            15   16  19 1
            16   18  20 2
            17   19  21 1
            18   21  22 2
            19    2   3 1
            20   16  18 1
            21   12  23 1
            22    1   2 1
            23   23  24 1
            24    1   3 1
            25   12  25 2
            26    1   4 1 #Up
            27   22  26 1
            28   26  27 2


