# compounds

entry: C08489
name: --- - (Z)-3,5-Hexadienyl butyrate
formula: C10H16O2
kcf:
ATOM        12
            1   C7a C    -1.3448    0.1310
            2   O7a O    -0.6241   -0.2828
            3   C1b C    -2.0586   -0.2828
            4   O7a O    -1.3448    0.9621
            5   C1b C     0.0862    0.1345
            6   C1b C    -2.7793    0.1310
            7   C1b C     0.8000   -0.2724
            8   C1a C    -3.4966   -0.2828
            9   C2b C     1.5103    0.1414
            10  C2b C     2.3379    0.1414
            11  C2b C     3.0483   -0.2655
            12  C2a C     3.8724   -0.2655
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2


entry: C08490
name: --- - Jasmone - cis-Jasmone
formula: C11H16O
kcf:
ATOM        12
            1   C2y C    -0.6241    0.0966
            2   C2y C    -0.7172   -0.7241
            3   C5x C    -1.3828    0.4379
            4   C1b C     0.0931    0.5103
            5   C1x C    -1.5276   -0.8966
            6   C1a C    -0.1000   -1.2828
            7   C1x C    -1.9414   -0.1793
            8   O5x O    -1.5586    1.2517
            9   C2b C     0.8103    0.0966
            10  C2b C     1.5966    0.0897
            11  C1b C     2.3172    0.5069
            12  C1a C     3.0345    0.0897
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     3   8 2
            8     4   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 1
            12    5   7 1


entry: C08491
formula: C12H18O3
name:
--- 
- (-)-Jasmonic acid
- Jasmonic acid
- "{(1R,2R)-3-Oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetic acid"
- Jasmonate

kcf:
ATOM        15
            1   C1y C     9.4805   -7.1818
            2   C1y C     9.4770   -8.0025
            3   C5x C     8.7012   -6.9335
            4   C1b C    10.3115   -6.4473
            5   C1x C     8.7115   -8.2542
            6   C1b C    10.1839   -8.4059
            7   C1x C     8.2253   -7.5990
            8   O5x O     8.4357   -6.1370
            9   C2b C    11.0150   -6.8611
            10  C6a C    10.8874   -8.0025
            11  C2b C    11.8219   -6.8611
            12  O6a O    11.5908   -8.4059
            13  C1b C    12.5219   -6.4473
            14  C1a C    13.2184   -6.8508
            15  O6a O    10.8833   -7.2917
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14    5   7 1
            15   10  15 2


entry: C08492
name: --- - Leaf alcohol - 3-Hexen-1-ol - 3-Hexenol - 3-Hexen-1-ol, (Z)- - 3-Hexen-1-ol, cis-
formula: C6H12O
kcf:
ATOM        7
            1   C2b C     0.0483    0.1759
            2   C2b C    -0.7793    0.1759
            3   C1b C     0.7621   -0.2345
            4   C1b C    -1.4931   -0.2345
            5   C1b C     1.4793    0.1759
            6   C1a C    -2.2103    0.1759
            7   O1a O     2.1931   -0.2345
BOND        6
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1


entry: C08493
name: --- - Indole-3-carboxaldehyde - Indole-3-carbaldehyde
formula: C9H7NO
kcf:
ATOM        11
            1   C8y C    -0.0828   -0.1034
            2   C8y C    -0.0655    0.7241
            3   C8y C     0.7000   -0.3759
            4   C8x C    -0.8034   -0.5000
            5   N4x N     0.7276    0.9621
            6   C8x C    -0.7759    1.1517
            7   C8x C     1.2000    0.2862
            8   C4a C     0.7000   -1.2000
            9   C8x C    -1.5138   -0.0759
            10  C8x C    -1.5000    0.7517
            11  O4a O     1.4138   -1.6172
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 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 2
            11    5   7 1
            12    9  10 1


entry: C08494
name: --- - Isotan B
formula: C14H15NO7
kcf:
ATOM        22
            1   C8y C    -2.2448    0.4310
            2   C8y C    -0.8621    0.4276
            3   C8y C    -2.2483   -0.3690
            4   C8x C    -2.9483    0.8379
            5   O7a O    -0.2897    0.9966
            6   C8x C    -0.8655   -0.3724
            7   N4x N    -1.5621   -0.7793
            8   C8x C    -2.9483   -0.7724
            9   C8x C    -3.6414    0.4345
            10  C7a C     0.4862    0.7897
            11  C8x C    -3.6414   -0.3690
            12  C1y C     0.8862    0.0966
            13  O7a O     1.0552    1.3586
            14  O2x O     1.5448    0.5724
            15  C1y C     1.1414   -0.6655
            16  C1z C     2.1966    0.0966
            17  C1y C     1.9448   -0.6655
            18  O1a O     0.7448   -1.3621
            19  C1b C     2.8931   -0.3034
            20  O1a O     2.4069    0.8759
            21  O1a O     2.3552   -1.3621
            22  O1a O     3.5931    0.1000
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 2
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1 #Down
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1
            22    6   7 1
            23    9  11 1
            24   16  17 1


entry: C08495
name: --- - Karakin - beta-D-Glucopyranose, 1,2,6-tris(3-nitropropanoate)
formula: C15H21N3O15
kcf:
ATOM        33
            1   C1y C     0.4621    0.7586
            2   C1y C     0.4621   -0.0724
            3   O2x O    -0.2552    1.1690
            4   O7a O     1.1724    1.1724
            5   C1y C    -0.2552   -0.4897
            6   O7a O     1.1724   -0.4897
            7   C1y C    -0.9759    0.7586
            8   C7a C     1.8897    0.7655
            9   C1y C    -0.9759   -0.0724
            10  O1a O    -0.2621   -1.3172
            11  C7a C     1.1690   -1.3069
            12  C1b C    -1.6897    1.1690
            13  C1b C     2.6069    1.1793
            14  O7a O     1.8862   -0.0621
            15  O1a O    -1.6931   -0.4828
            16  C1b C     1.8828   -1.7172
            17  O7a O     0.4552   -1.7138
            18  O7a O    -2.4069    0.7621
            19  C1b C     3.3241    0.7690
            20  C1b C     1.8828   -2.5379
            21  C7a C    -3.1207    1.1724
            22  N2b N     4.0379    1.1828 #+
            23  N2b N     2.5966   -2.9517 #+
            24  C1b C    -3.8379    0.7655
            25  O7a O    -3.1276    2.0035
            26  O3a O     4.0310    2.0103
            27  O0  O     4.7517    0.7724 #-
            28  O3a O     3.3069   -2.5345
            29  O0  O     2.5897   -3.7759 #-
            30  C1b C    -4.5552    1.1793
            31  N2b N    -5.2724    0.7690 #+
            32  O3a O    -5.2759   -0.0586
            33  O0  O    -5.9931    1.1828 #-
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 2
            25   22  26 2
            26   22  27 1
            27   23  28 2
            28   23  29 1
            29   24  30 1
            30   30  31 1
            31   31  32 2
            32   31  33 1
            33    7   9 1


entry: C08496
name: --- - Lycomarasmine B - Lycomarasmine
formula: C9H15N3O7
kcf:
ATOM        19
            1   C1c C    -0.1517   -0.8690
            2   C1b C    -0.1483   -0.0448
            3   N1b N    -0.8690   -1.2793
            4   C6a C     0.5655   -1.2862
            5   N1b N     0.5690    0.3621
            6   C1b C    -1.5828   -0.8655
            7   O6a O     1.2759   -0.8724
            8   O6a O     0.5690   -2.1172
            9   C1c C     0.5621    1.1931
            10  C5a C    -2.2931   -1.2759
            11  C1b C     1.2759    1.6103
            12  C6a C    -0.1552    1.6103
            13  N1a N    -3.0069   -0.8621
            14  O5a O    -2.3000   -2.1000
            15  C6a C     1.9931    1.1897
            16  O6a O    -0.8690    1.1966
            17  O6a O    -0.1448    2.4379
            18  O6a O     2.7103    1.6069
            19  O6a O     1.9966    0.3586
BOND        18
            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     9   5 1 #Down
            9     6  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 1
            16   12  17 2
            17   15  18 1
            18   15  19 2


entry: C08497
name: --- - Leaf aldehyde - 2-Hexenal, (2E)-
formula: C6H10O
kcf:
ATOM        7
            1   C2b C     0.0000    0.2345
            2   C1b C    -0.7172   -0.1793
            3   C2b C     0.7172   -0.1724
            4   C1b C    -1.4345    0.2310
            5   C4a C     1.4345    0.2379
            6   C1a C    -2.1517   -0.1828
            7   O4a O     2.1483   -0.1690
BOND        6
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2


entry: C08498
name: --- - Lilac aldehyde
formula: C10H16O2
kcf:
ATOM        12
            1   C1y C     0.4345   -0.0862
            2   O2x O    -0.2172    0.3897
            3   C1x C     0.1828   -0.8483
            4   C1c C     1.1310    0.3172
            5   C1z C    -0.8724   -0.0862
            6   C1x C    -0.6207   -0.8483
            7   C4a C     1.8241   -0.0862
            8   C1a C     1.1310    1.1241
            9   C2b C    -1.6103    0.4483
            10  C1a C    -1.5276   -0.6483
            11  O4a O     2.5241    0.3172
            12  C2a C    -2.3793    0.0069
BOND        12
            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 1 #Up
            8     5   9 1 #Up
            9     5  10 1 #Down
            10    7  11 2
            11    9  12 2
            12    5   6 1


entry: C08499
name: --- - Nona-2,6-dienal - 2,6-Nonadienal, (2E,6Z)-
formula: C9H14O
kcf:
ATOM        10
            1   C1b C    -0.3241    0.2448
            2   C1b C     0.3931   -0.1690
            3   C2b C    -1.0379   -0.1690
            4   C2b C     1.1069    0.2448
            5   C2b C    -1.8655   -0.1621
            6   C2b C     1.8207   -0.1690
            7   C1b C    -2.5793    0.2517
            8   C4a C     2.5345    0.2448
            9   C1a C    -3.2897   -0.1621
            10  O4a O     3.2483   -0.1690
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2


entry: C08501
name: --- - gamma-Nonalactone - Dihydro-5-pentyl-2(3H)-furanone
formula: C9H16O2
kcf:
ATOM        11
            1   C1y C     0.4759   -0.0345
            2   O7x O     1.1483    0.4483
            3   C1x C     0.7345   -0.8241
            4   C1b C    -0.2379    0.3759
            5   C7x C     1.8172   -0.0379
            6   C1x C     1.5586   -0.8241
            7   C1b C    -0.9517   -0.0345
            8   O7x O     2.6000    0.2138
            9   C1b C    -1.6655    0.3759
            10  C1b C    -2.3828   -0.0345
            11  C1a C    -3.0966    0.3759
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11    5   6 1


entry: C08502
name: --- - Parasorbic acid
formula: C6H8O2
kcf:
ATOM        8
            1   O7x O     0.0000    0.6241
            2   C1y C    -0.7172    0.2069
            3   C7x C     0.7172    0.2069
            4   C1x C    -0.7172   -0.6241
            5   C1a C    -1.4379    0.6241
            6   C2x C     0.7172   -0.6241
            7   O7x O     1.4379    0.6241
            8   C2x C     0.0000   -1.0345
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   8 2


entry: C08503
name: --- - Pinolidoxin
formula: C18H26O6
kcf:
ATOM        24
            1   C1y C    -1.7897   -0.3034
            2   O7x O    -1.0828    0.1103
            3   C1y C    -2.5103    0.1103
            4   C1b C    -1.7897   -1.1345
            5   C7x C    -0.3655   -0.3069
            6   C1y C    -2.5103    0.9414
            7   O1a O    -3.2276   -0.3069
            8   C1b C    -2.5069   -1.5483
            9   C1y C     0.3552    0.1069
            10  O7x O    -0.3690   -1.1379
            11  C2x C    -1.7897    1.3517
            12  O1a O    -3.2276    1.3552
            13  C1a C    -2.5035   -2.3793
            14  O7a O     1.0724   -0.3138
            15  C1x C     0.3586    0.9345
            16  C2x C    -1.0793    0.9414
            17  C7a C     1.7931    0.1000
            18  C1x C    -0.3586    1.3517
            19  C2b C     2.5103   -0.3207
            20  O7a O     1.7966    0.9276
            21  C2b C     3.2310    0.0931
            22  C2b C     3.9414   -0.3276
            23  C2b C     4.6621    0.0862
            24  C1a C     5.3793   -0.3310
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Either
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Either
            12    8  13 1
            13    9  14 1 #Either
            14    9  15 1
            15   11  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   17  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   16  18 1


entry: C08504
name: --- - Macrozamin
formula: C13H24N2O11
kcf:
ATOM        26
            1   C1y C    -0.0552    0.7000
            2   O2x O     0.6552    1.1138
            3   C1y C    -0.0552   -0.1276
            4   C1b C    -0.7724    1.1138
            5   C1y C     1.3759    0.7000
            6   C1y C     0.6552   -0.5414
            7   O1a O    -0.7724   -0.5414
            8   O2a O    -1.4034    0.5759
            9   C1y C     1.3759   -0.1276
            10  O2a O     2.0897    1.1138
            11  O1a O     0.6552   -1.3690
            12  C1y C    -2.1172    0.1586
            13  O1a O     2.0897   -0.5414
            14  C1b C     2.8000    0.7034
            15  C1y C    -2.1172   -0.6690
            16  O2x O    -2.8414    0.5724
            17  N2b N     3.5103    1.1138
            18  C1y C    -2.8414   -1.0828
            19  O1a O    -1.4069   -1.0828
            20  C1x C    -3.5517    0.1552
            21  N2b N     4.2241    0.7034 #+
            22  C1y C    -3.5517   -0.6690
            23  O1a O    -2.8414   -1.9103
            24  C1a C     4.9379    1.1207
            25  O0  O     4.2207   -0.1207 #-
            26  O1a O    -4.2690   -1.0828
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11   12   8 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1 #Down
            19   16  20 1
            20   17  21 2
            21   18  22 1
            22   18  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   22  26 1 #Down
            26    6   9 1
            27   20  22 1


entry: C08505
name: --- - Purpureacin-1
formula: C37H66O8
kcf:
ATOM        45
            1   C1y C    -1.6552    0.1138
            2   O2x O    -2.0035    0.3690
            3   C1x C    -1.7897   -0.2966
            4   C1c C    -1.2793   -0.1000
            5   C1y C    -2.3552    0.1138
            6   C1x C    -2.2207   -0.2966
            7   C1b C    -0.9069    0.1138
            8   O1a O    -1.2793   -0.5310
            9   C1c C    -2.7276    0.3310
            10  C1b C    -0.5345   -0.1000
            11  C1b C    -3.1000    0.1138
            12  O1a O    -2.7276    0.7621
            13  C1c C    -0.1586    0.1138
            14  C1b C    -3.4724    0.3310
            15  C1y C     0.2138   -0.1000
            16  O1a O    -0.1586    0.5448
            17  C1b C    -3.8483    0.1138
            18  O2x O     0.5655    0.1552
            19  C1x C     0.3483   -0.5172
            20  C1b C    -4.2207    0.3310
            21  C1y C     0.9172   -0.1034
            22  C1x C     0.7828   -0.5172
            23  C1b C    -4.5966    0.1138
            24  C1b C     1.2931    0.1172
            25  C1b C    -4.9690    0.3310
            26  C1b C     1.6724   -0.1034
            27  C1b C    -5.3448    0.1138
            28  C1b C     2.0517    0.1172
            29  C1b C    -5.7172    0.3310
            30  C1b C     2.4276   -0.1034
            31  C1b C    -6.0897    0.1138
            32  C1b C     2.8069    0.1172
            33  C1a C    -6.4621    0.3310
            34  C1b C     3.1828   -0.1034
            35  C1b C     3.5586    0.1172
            36  C1c C     3.9379   -0.1034
            37  C1b C     4.3138    0.1172
            38  O1a O     3.9379   -0.5379
            39  C2y C     4.6931   -0.1034
            40  C7x C     4.8241   -0.5172
            41  C2x C     5.0483    0.1552
            42  O7x O     5.2655   -0.5172
            43  O7x O     4.5690   -0.8655
            44  C1y C     5.4000   -0.1034
            45  C1a C     5.8138    0.0345
BOND        47
            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 1 #Either
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    9  12 1 #Either
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1 #Either
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  38 1 #Either
            38   37  39 1
            39   39  40 1
            40   39  41 2
            41   40  42 1
            42   40  43 2
            43   41  44 1
            44   44  45 1 #Either
            45    5   6 1
            46   21  22 1
            47   42  44 1


entry: C08506
name: --- - Methoxybrassinin
formula: C12H14N2OS2
kcf:
ATOM        17
            1   C8y C    -0.7414   -0.0897
            2   C8y C    -0.7448    0.7345
            3   C8y C     0.0414   -0.3379
            4   C8x C    -1.4586   -0.5034
            5   N4y N     0.0379    0.9931
            6   C8x C    -1.4621    1.1483
            7   C8x C     0.5241    0.3276
            8   C1b C     0.0345   -1.1621
            9   C8x C    -2.1724   -0.0897
            10  O2a O     0.0310    1.8241
            11  C8x C    -2.1724    0.7379
            12  N1b N     0.7517   -1.5793
            13  C1a C    -0.6897    2.2414
            14  C2c C     1.4690   -1.1621
            15  S2a S     2.1862   -1.5793
            16  S0  S     1.4655   -0.3345
            17  C1a C     2.9000   -1.1621
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17    5   7 1
            18    9  11 1


entry: C08507
name: --- - Miserotoxin
formula: C9H17NO8
kcf:
ATOM        18
            1   C1y C    -0.3931    0.2276
            2   O2x O    -1.1103    0.6379
            3   C1y C    -0.3931   -0.6034
            4   O2a O     0.3172    0.6414
            5   C1y C    -1.8310    0.2276
            6   C1y C    -1.1103   -1.0207
            7   O1a O     0.3172   -1.0207
            8   C1b C     1.0345    0.2345
            9   C1y C    -1.8310   -0.6034
            10  C1b C    -2.5448    0.6379
            11  O1a O    -1.1172   -1.8483
            12  C1b C     1.7517    0.6483
            13  O1a O    -2.5483   -1.0138
            14  O1a O    -3.2621    0.2310
            15  C1b C     2.4690    0.2379
            16  N2b N     3.1828    0.6517 #+
            17  O3a O     3.1759    1.4793
            18  O0  O     3.8966    0.2414 #-
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18    6   9 1


entry: C08508
name: --- - Nopaline
formula: C11H20N4O6
kcf:
ATOM        21
            1   C1c C     1.0552   -0.9241
            2   N1b N     1.0621   -0.1000
            3   C1b C     0.3379   -1.3276
            4   C6a C     1.7655   -1.3448
            5   C1c C     1.0621    0.7241
            6   C1b C    -0.3724   -0.9103
            7   O6a O     2.4828   -0.9379
            8   O6a O     1.7552   -2.1690
            9   C1b C     0.3448    1.1345
            10  C6a C     1.7759    1.1379
            11  C6a C    -1.0897   -1.3172
            12  C1b C    -0.3724    0.7207
            13  O6a O     2.4931    0.7310
            14  O6a O     1.7828    1.9655
            15  O6a O    -1.0966   -2.1414
            16  O6a O    -1.7966   -0.9000
            17  C1b C    -1.0897    1.1310
            18  N1b N    -1.8069    0.7172
            19  C2c C    -2.5241    1.1310
            20  N1a N    -3.2345    0.7172
            21  N2a N    -2.5172    1.9586
BOND        20
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2


entry: C08509
name: --- - Putaminoxin
formula: C12H20O3
kcf:
ATOM        15
            1   C1y C     0.9586    0.3310
            2   O7x O     0.9552   -0.5000
            3   C1x C     0.2448    0.7483
            4   C1b C     1.6759    0.7379
            5   C7x C     0.2345   -0.9103
            6   C2x C    -0.4759    0.3345
            7   C1b C     2.3897    0.3207
            8   C1x C    -0.4793   -0.4931
            9   O7x O     0.2310   -1.7379
            10  C2x C    -1.1931    0.7517
            11  C1a C     3.1069    0.7310
            12  C1x C    -1.1931   -0.9069
            13  C1y C    -1.9138    0.3345
            14  C1x C    -1.9138   -0.4931
            15  O1a O    -2.6276    0.7483
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1 #Down
            15   13  14 1


entry: C08510
name: --- - Ruscopine
formula: C16H26N4O2
kcf:
ATOM        22
            1   C8y C    -2.5379   -0.2690
            2   C8y C    -2.5379   -1.0966
            3   C8x C    -1.8241    0.1448
            4   O2a O    -3.2586    0.1414
            5   C8x C    -1.8276   -1.5035
            6   O2a O    -3.2586   -1.5069
            7   C8y C    -1.1069   -0.2655
            8   C1a C    -3.9724   -0.2690
            9   C8x C    -1.1069   -1.0931
            10  C1a C    -3.9724   -1.0897
            11  C1b C    -0.3897    0.1448
            12  C1b C     0.3276   -0.2621
            13  C1c C     1.0414    0.1517
            14  C1b C     1.0414    0.9759
            15  N1b N     1.7586   -0.2586
            16  C1b C     1.7586    1.3931
            17  C2b C     2.4759    0.1552
            18  C1b C     2.4759    0.9793
            19  N2a N     3.1931   -0.2552
            20  N1b N     3.1931    1.3966
            21  C2b C     3.9034    0.9828
            22  N2a N     4.6207    1.4000
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 1
            20   20  21 1
            21   21  22 2
            22    7   9 2


entry: C08511
name: --- - Tenuazonic acid - Pyrrole-2,4-diol, 3-acetyl-5-sec-butyl-
formula: C10H15NO3
kcf:
ATOM        14
            1   C1y C    -0.3862    0.3586
            2   C5x C    -0.1241   -0.4241
            3   N1x N     0.2862    0.8552
            4   C1c C    -1.1035    0.7759
            5   C1y C     0.7034   -0.4207
            6   O5x O    -0.6034   -1.0966
            7   C5x C     0.9586    0.3655
            8   C1b C    -1.8207    0.3586
            9   C1a C    -1.1103    1.6035
            10  C5a C     1.1897   -1.0897
            11  O5x O     1.6724    0.7862
            12  C1a C    -2.5379    0.7724
            13  C1a C     0.8586   -1.8414
            14  O5a O     2.0103   -1.0000
BOND        14
            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 #Down
            9     5  10 1
            10    7  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 2
            14    5   7 1


entry: C08512
name: --- - Ranunculin
formula: C11H16O8
kcf:
ATOM        19
            1   C1y C    -0.3793   -0.0103
            2   O2x O    -1.0966    0.4069
            3   C1y C    -0.3793   -0.8379
            4   O2a O     0.3345    0.4034
            5   C1y C    -1.8172   -0.0103
            6   C1y C    -1.0966   -1.2517
            7   O1a O     0.3345   -1.2517
            8   C1b C     1.0483   -0.0103
            9   C1y C    -1.8172   -0.8379
            10  C1b C    -2.5345    0.4069
            11  O1a O    -1.0966   -2.0759
            12  C1y C     1.7241    0.4069
            13  O1a O    -2.5310   -1.2517
            14  O1a O    -3.2517   -0.0034
            15  O7x O     2.5483    0.4069
            16  C2x C     1.4690    1.1897
            17  C7x C     2.8069    1.1897
            18  C2x C     2.1379    1.6793
            19  O7x O     3.5931    1.4448
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11   12   8 1 #Down
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19    6   9 1
            20   17  18 1


entry: C08513
name: --- - Acetylcaranine
formula: C18H19NO4
kcf:
ATOM        23
            1   C1y C     0.5034    0.0448
            2   C1y C     1.2103   -0.3759
            3   C8y C    -0.2034   -0.3517
            4   C1y C     0.5103    0.8690
            5   N1y N     1.2310   -1.1690
            6   C2y C     1.9379    0.0448
            7   C8y C    -0.2069   -1.1690
            8   C8x C    -0.9034    0.0552
            9   C1x C     1.2310    1.2724
            10  O7a O    -0.2069    1.3069
            11  C1x C     0.4966   -1.5828
            12  C1x C     2.2241   -1.2862
            13  C1x C     2.5655   -0.5172
            14  C2x C     1.9379    0.8517
            15  C8x C    -0.9138   -1.5724
            16  C8y C    -1.6138   -0.3483
            17  C7a C    -0.1793    2.1483
            18  C8y C    -1.6241   -1.1586
            19  O2x O    -2.3793   -0.0897
            20  C1a C    -0.9000    2.5897
            21  O7a O     0.5379    2.5828
            22  O2x O    -2.3897   -1.4000
            23  C1x C    -2.8621   -0.7414
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 2
            16   10  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   19  23 1
            23    7  11 1
            24    9  14 1
            25   12  13 1
            26   16  18 1
            27   22  23 1


entry: C08514
name: --- - 3-Acetylnerbowdine
formula: C19H23NO6
kcf:
ATOM        26
            1   C1z C     0.0759    0.3448
            2   C8y C    -0.6207   -0.0724
            3   C1y C     0.7759   -0.0448
            4   C1x C     0.7586    0.7724
            5   C1y C     0.0621    1.1552
            6   C8y C    -0.6103   -0.8759
            7   C8x C    -1.3241    0.3241
            8   N1y N     0.7931   -0.8552
            9   C1x C     1.4655    0.3655
            10  C1x C     1.4793   -0.4276
            11  C1x C     0.7552    1.5655
            12  O1a O    -0.6517    1.5483
            13  C8y C    -1.2966   -1.2931
            14  C1x C     0.0966   -1.2690
            15  C8y C    -2.0276   -0.0966
            16  C1y C     1.4586    1.1690
            17  C8y C    -2.0069   -0.9069
            18  O2a O    -1.2793   -2.1000
            19  O2x O    -2.7966    0.1379
            20  O7a O     2.1483    1.5862
            21  O2x O    -2.7690   -1.1724
            22  C1a C    -0.5759   -2.4931
            23  C1x C    -3.2517   -0.5241
            24  C7a C     2.8724    1.1897
            25  C1a C     3.5793    1.6172
            26  O7a O     2.8897    0.3655
BOND        30
            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 #Down
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    9  16 1
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25   24  26 2
            26    8  10 1 #Up
            27    8  14 1
            28   11  16 1
            29   15  17 1
            30   21  23 1


entry: C08515
name: --- - Albomaculine
formula: C19H23NO5
kcf:
ATOM        25
            1   C8y C     0.0897   -0.0069
            2   C1y C     0.8103    0.4000
            3   C8y C     0.0862   -0.8345
            4   C8x C    -0.6241    0.4103
            5   C1y C     0.8241    1.2276
            6   C1y C     1.5241   -0.0207
            7   C8y C    -0.6276   -1.2483
            8   C7x C     0.8000   -1.2552
            9   C8y C    -1.3448    0.0000
            10  C2y C     1.5379    1.6345
            11  N1y N     0.2207    1.7828
            12  O7x O     1.5207   -0.8483
            13  C1x C     2.2448    0.3862
            14  C8y C    -1.3483   -0.8310
            15  O2a O    -0.6207   -2.0759
            16  O7x O     0.8069   -2.0862
            17  O2a O    -2.0724    0.4000
            18  C2x C     2.2517    1.2103
            19  C1x C     1.3724    2.4414
            20  C1x C     0.5621    2.5310
            21  C1a C    -0.4931    1.3621
            22  O2a O    -2.0655   -1.2414
            23  C1a C     0.1000   -2.4828
            24  C1a C    -2.7759   -0.0276
            25  C1a C    -2.7793   -0.8241
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 2
            18   10  19 1
            19   11  20 1
            20   11  21 1
            21   14  22 1
            22   15  23 1
            23   17  24 1
            24   22  25 1
            25    8  12 1
            26    9  14 1
            27   13  18 1
            28   19  20 1


entry: C08516
name: --- - Amaryllisine
formula: C18H23NO4
kcf:
ATOM        23
            1   C1z C     0.3138    0.5241
            2   C8y C    -0.3690    0.0931
            3   C1y C     1.0207    0.1448
            4   C1x C     1.0000    0.9517
            5   C2x C     0.2862    1.3276
            6   C8y C    -0.3379   -0.7103
            7   C8x C    -1.0828    0.4690
            8   N1y N     1.0517   -0.6552
            9   C1x C     1.7035    0.5690
            10  C1x C     1.7379   -0.2310
            11  C2x C     0.9655    1.7483
            12  C8y C    -1.0103   -1.1379
            13  C1x C     0.3759   -1.0862
            14  C8y C    -1.7621    0.0345
            15  C1y C     1.6759    1.3690
            16  C8y C    -1.7276   -0.7690
            17  O2a O    -0.9862   -1.9448
            18  O1a O    -2.4759    0.4069
            19  O2a O     2.3517    1.8069
            20  O2a O    -2.4069   -1.2000
            21  C1a C    -0.2724   -2.3172
            22  C1a C     3.0621    1.4345
            23  C1a C    -3.1138   -0.8241
BOND        26
            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 2
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    9  15 1
            15   12  16 2
            16   12  17 1
            17   14  18 1
            18   15  19 1 #Down
            19   16  20 1
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23    8  10 1 #Up
            24    8  13 1
            25   11  15 1
            26   14  16 1


entry: C08517
name: --- - Ambelline - (3alpha,11S)-1,2-Didehydro-3,7-dimethoxycrinan-11-ol
formula: C18H21NO5
kcf:
ATOM        24
            1   C1z C     0.2207    0.4621
            2   C8y C    -0.4586    0.0759
            3   C1y C     0.8897    0.0655
            4   C1y C     0.8931    0.8586
            5   C2x C     0.2276    1.2414
            6   C8y C    -0.4655   -0.7034
            7   C8x C    -1.1345    0.4690
            8   N1y N     0.8897   -0.7138
            9   C1x C     1.5690    0.4483
            10  C1x C     1.5621   -0.3207
            11  O1a O     2.4172    0.3069
            12  C2x C     0.9069    1.6207
            13  C8y C    -1.1379   -1.0931
            14  C1x C     0.2103   -1.1000
            15  C8y C    -1.8103    0.0793
            16  C1y C     1.5793    1.2276
            17  C8y C    -1.8103   -0.7034
            18  O2a O    -1.1414   -1.8724
            19  O2x O    -2.5517    0.3207
            20  O2a O     2.2517    1.6241
            21  O2x O    -2.5517   -0.9414
            22  C1a C    -0.4690   -2.2621
            23  C1x C    -3.0103   -0.3103
            24  C1a C     2.9276    1.2310
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    9  16 1
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 1
            24    8  10 1 #Up
            25    8  14 1
            26   12  16 1
            27   15  17 1
            28   21  23 1


entry: C08518
name: --- - Belladine
formula: C19H25NO3
kcf:
ATOM        23
            1   C8y C    -1.3966    0.1586
            2   C8x C    -2.1138   -0.2586
            3   C8x C    -1.4000    0.9897
            4   C1b C    -0.6828   -0.2517
            5   C8y C    -2.8345    0.1552
            6   C8x C    -2.1172    1.4000
            7   N1c N     0.0345    0.1621
            8   C8y C    -2.8379    0.9862
            9   O2a O    -3.5517   -0.2621
            10  C1b C     0.7448   -0.2483
            11  C1a C     0.0241    0.9931
            12  O2a O    -3.5552    1.3966
            13  C1a C    -4.2655    0.1517
            14  C1b C     1.4621    0.1655
            15  C1a C    -4.2690    0.9862
            16  C8y C     2.1793   -0.2448
            17  C8x C     2.1793   -1.0724
            18  C8x C     2.9000    0.1655
            19  C8x C     2.8931   -1.4931
            20  C8x C     3.6172   -0.2483
            21  C8y C     3.6138   -1.0759
            22  O2a O     4.3276   -1.4897
            23  C1a C     5.0448   -1.0690
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23    6   8 2
            24   20  21 2


entry: C08519
name: --- - Brunsvigine
formula: C16H17NO4
kcf:
ATOM        21
            1   C1y C     0.0034    0.6345
            2   C2y C     0.8034    0.4448
            3   C8y C    -0.6414    0.1310
            4   C1x C     0.7000   -0.0621
            5   C1y C     1.1517   -0.2966
            6   C2x C     1.2690    1.1207
            7   C8y C    -0.6483   -0.6862
            8   C8x C    -1.3448    0.5276
            9   N1y N     0.7897   -1.0276
            10  C1x C     1.9690   -0.3690
            11  C1y C     2.0862    1.0483
            12  C1x C    -0.0069   -1.2069
            13  C8x C    -1.3448   -1.0931
            14  C8y C    -2.0483    0.1276
            15  C1y C     2.4379    0.3069
            16  O1a O     2.5552    1.7172
            17  C8y C    -2.0448   -0.6862
            18  O2x O    -2.8241    0.3759
            19  O1a O     3.2483    0.2379
            20  O2x O    -2.8172   -0.9483
            21  C1x C    -3.3000   -0.2897
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     9   4 1 #Down
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 1 #Down
            16   13  17 2
            17   14  18 1
            18   15  19 1 #Down
            19   17  20 1
            20   18  21 1
            21    5   9 1
            22    9  12 1
            23   11  15 1
            24   14  17 1
            25   20  21 1


entry: C08520
name: --- - Candimine
formula: C18H19NO6
kcf:
ATOM        25
            1   C1y C     0.5793    0.3828
            2   C8y C    -0.1345   -0.0276
            3   C1y C     0.5793    1.2069
            4   C1y C     1.2897   -0.0310
            5   C8y C    -0.1379   -0.8483
            6   C8x C    -0.8483    0.3862
            7   C2y C     1.2966    1.6138
            8   N1y N    -0.0276    1.7621
            9   O7x O     1.2966   -0.8552
            10  C1y C     2.0069    0.3793
            11  C8y C    -0.8448   -1.2621
            12  C7x C     0.5759   -1.2621
            13  C8y C    -1.5621   -0.0310
            14  C2x C     2.0069    1.2000
            15  C1x C     1.1276    2.4207
            16  C1x C     0.3103    2.5069
            17  C1a C    -0.7690    1.3310
            18  O1a O     2.7138   -0.0310
            19  C8y C    -1.5586   -0.8517
            20  O2a O    -0.8483   -2.0793
            21  O7x O     0.5690   -2.0793
            22  O2x O    -2.3448    0.2241
            23  O2x O    -2.3414   -1.1069
            24  C1a C    -0.1172   -2.5103
            25  C1x C    -2.8241   -0.4414
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     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17   10  18 1 #Down
            18   11  19 2
            19   11  20 1
            20   12  21 2
            21   13  22 1
            22   19  23 1
            23   20  24 1
            24   22  25 1
            25    9  12 1
            26   10  14 1
            27   13  19 1
            28   15  16 1
            29   23  25 1


entry: C08521
name: --- - Caranine
formula: C16H17NO3
kcf:
ATOM        20
            1   C1y C     1.1862    0.0414
            2   C1y C     0.5069    0.4552
            3   N1y N     1.2103   -0.7828
            4   C2y C     1.9621    0.3241
            5   C8y C    -0.2138    0.0414
            6   C1y C     0.5138    1.2793
            7   C1x C     0.5000   -1.1966
            8   C1x C     2.0069   -1.0138
            9   C1x C     2.4690   -0.3276
            10  C2x C     1.9379    1.2655
            11  C8y C    -0.2138   -0.7862
            12  C8x C    -0.9276    0.4483
            13  C1x C     1.2276    1.6828
            14  O1a O    -0.2069    1.6897
            15  C8x C    -0.9207   -1.2000
            16  C8y C    -1.6414    0.0310
            17  C8y C    -1.6345   -0.7931
            18  O2x O    -2.4276    0.2793
            19  O2x O    -2.4172   -1.0552
            20  C1x C    -2.9069   -0.3897
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14   11  15 1
            15   12  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7  11 1
            21    8   9 1
            22   10  13 1
            23   16  17 1
            24   19  20 1


entry: C08522
name: --- - Caribine
formula: C19H22N2O3
kcf:
ATOM        24
            1   C1y C     0.3069    0.1310
            2   C1y C     0.9759   -0.2966
            3   C8y C    -0.4241   -0.2690
            4   C1y C     0.3310    0.9517
            5   C2y C     1.7552   -0.0345
            6   N1y N     0.9828   -1.1241
            7   C8y C    -0.4414   -1.0931
            8   C8x C    -1.1276    0.1552
            9   C1y C     1.0586    1.3414
            10  N1x N    -0.3724    1.3897
            11  C2x C     1.7517    0.9103
            12  C1y C     2.2517   -0.6931
            13  C1x C     0.2655   -1.5207
            14  C1x C     1.7724   -1.3690
            15  C8x C    -1.1552   -1.4966
            16  C8y C    -1.8517   -0.2483
            17  C1x C     1.0862    2.1655
            18  C1x C    -0.3448    2.2138
            19  O1a O     3.0759   -0.7069
            20  C8y C    -1.8621   -1.0724
            21  O2x O    -2.6345    0.0172
            22  C1x C     0.3828    2.6034
            23  O2x O    -2.6517   -1.3172
            24  C1x C    -3.1276   -0.6414
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   12  19 1 #Either
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   20  23 1
            23   21  24 1
            24    7  13 1
            25    9  11 1
            26   12  14 1
            27   16  20 1
            28   18  22 1
            29   23  24 1


entry: C08523
name: --- - Carinatine
formula: C17H21NO4
kcf:
ATOM        22
            1   C1y C     0.4000    0.1931
            2   C1y C     1.1103   -0.2138
            3   C8y C    -0.2931   -0.2207
            4   C1y C     0.3931    1.0103
            5   N1y N     1.1448   -1.0035
            6   C2y C     1.8276    0.2241
            7   C8y C    -0.2862   -1.0310
            8   C8x C    -1.0035    0.1759
            9   C1y C     1.0966    1.4241
            10  O1a O    -0.3310    1.4310
            11  C1x C     0.4241   -1.4276
            12  C1x C     2.1379   -1.0966
            13  C2x C     1.8103    1.0241
            14  C1x C     2.4621   -0.3241
            15  C8x C    -0.9759   -1.4448
            16  C8y C    -1.7000   -0.2448
            17  C1b C     1.0862    2.2690
            18  C8y C    -1.6862   -1.0517
            19  O1a O    -2.4379    0.1655
            20  O1a O     0.3621    2.6897
            21  O2a O    -2.4069   -1.4759
            22  C1a C    -3.1310   -1.0690
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            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 #Up
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22    7  11 1
            23    9  13 1
            24   12  14 1
            25   16  18 1


entry: C08524
name: --- - Cavinine
formula: C18H21NO6
kcf:
ATOM        25
            1   C1z C     0.2000    0.3724
            2   C1y C     0.1690    1.2103
            3   C8y C    -0.4724   -0.0172
            4   C1y C     0.8690   -0.0172
            5   C1y C     0.8862    0.7828
            6   C1y C     0.8655    1.5310
            7   O2x O     0.2379    1.9759
            8   C8y C    -0.4724   -0.7862
            9   C8x C    -1.1448    0.3690
            10  N1y N     0.8690   -0.7897
            11  C1x C     1.5379    0.3690
            12  C1x C     1.5552   -0.3759
            13  O1a O     2.4724    0.2897
            14  C1y C     1.5379    1.1414
            15  C8y C    -1.1379   -1.1793
            16  C1x C     0.2000   -1.1759
            17  C8y C    -1.8138   -0.0241
            18  O2a O     2.2241    1.5517
            19  C8y C    -1.8103   -0.7931
            20  O2a O    -1.1379   -1.9793
            21  O2x O    -2.5517    0.2138
            22  C1a C     2.9138    1.1517
            23  O2x O    -2.5483   -1.0345
            24  C1a C    -0.4448   -2.3690
            25  C1x C    -3.0069   -0.4138
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    9  17 2
            17   14  18 1 #Down
            18   15  19 2
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25    6   7 1
            26   10  12 1 #Up
            27   10  16 1
            28   11  14 1
            29   17  19 1
            30   23  25 1


entry: C08525
name: --- - Crinamine - (3alpha,5alpha,11R,13beta,19alpha)-1, 2-Didehydro-3-methoxycrinan-11-ol
formula: C17H19NO4
kcf:
ATOM        22
            1   C1z C     0.1448    0.2586
            2   C8y C    -0.5310   -0.1069
            3   C1y C     0.7966   -0.1448
            4   C1y C     0.8310    0.6483
            5   C2x C     0.1345    1.0897
            6   C8y C    -0.5517   -0.8724
            7   C8x C    -1.1897    0.2897
            8   N1y N     0.7793   -0.9103
            9   C1x C     1.4690    0.2241
            10  C1x C     1.4655   -0.5172
            11  O1a O     2.3897    0.1172
            12  C2x C     0.8310    1.3862
            13  C1x C     0.1034   -1.2759
            14  C8x C    -1.2207   -1.2414
            15  C8y C    -1.8655   -0.0828
            16  C1y C     1.4862    0.9862
            17  C8y C    -1.8724   -0.8483
            18  O2x O    -2.5862    0.1690
            19  O2a O     2.1759    1.3724
            20  O2x O    -2.6069   -1.0724
            21  C1x C    -3.0483   -0.4448
            22  C1a C     2.8621    0.9793
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    9  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22    8  10 1 #Down
            23    8  13 1
            24   12  16 1
            25   15  17 1
            26   20  21 1


entry: C08526
name: --- - Galanthamine - Galantamine
formula: C17H21NO3
kcf:
ATOM        21
            1   C8y C    28.9526  -15.4880
            2   C1x C    28.1852  -14.4415
            3   N1y N    28.4643  -13.1160
            4   C1x C    29.7200  -12.5579
            5   C8y C    30.3479  -15.4880
            6   C1x C    30.9758  -13.1160
            7   C1z C    31.3944  -14.4415
            8   C1a C    27.4876  -12.2091
            9   C8x C    28.2550  -16.6740
            10  C8x C    28.9526  -17.8600
            11  C8y C    30.3479  -17.8600
            12  C8y C    31.0456  -16.7438
            13  O2a O    30.9758  -19.0460
            14  C1a C    32.3013  -19.0463
            15  O2x O    32.7199  -16.3252
            16  C1y C    32.7199  -14.9299
            17  C1x C    33.9059  -14.3020
            18  C1y C    33.9059  -12.9067
            19  C2x C    32.7199  -12.2091
            20  C2x C    31.3944  -12.9067
            21  O1a O    35.0919  -12.2091
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     7   6 1 #Up
            8     3   8 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    5  12 1
            14   11  13 1
            15   13  14 1
            16   12  15 1
            17   15  16 1
            18    7  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22    7  20 1
            23   20  19 2
            24   18  21 1 #Down


entry: C08527
formula: C17H19NO4
name:
--- 
- Haemanthamine
- (3beta,5alpha,11R,13beta,19alpha)-1,2-Didehydro-3-methoxycrinan-11- ol
- (+)-Haemanthamine

kcf:
ATOM        22
            1   C1z C    17.9004  -13.9962
            2   C8y C    17.2349  -14.3790
            3   C1y C    18.5625  -14.3824
            4   C1y C    18.5797  -13.5928
            5   C2x C    17.8694  -13.1652
            6   C8y C    17.2349  -15.1480
            7   C8x C    16.5659  -13.9997
            8   N1y N    18.5625  -15.1514
            9   C1x C    19.2246  -14.0031
            10  C1x C    19.2418  -14.7411
            11  O1a O    20.1453  -14.0824
            12  C2x C    18.5625  -12.8514
            13  C1x C    17.8970  -15.5307
            14  C8x C    16.5728  -15.5342
            15  C8y C    15.9004  -14.3859
            16  C1y C    19.2246  -13.2342
            17  C8y C    15.9039  -15.1480
            18  O2x O    15.1763  -14.1514
            19  O2a O    19.9108  -12.8342
            20  O2x O    15.1797  -15.3824
            21  C1x C    14.7315  -14.7686
            22  C1a C    20.5935  -13.2273
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    9  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 1 #Up
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22    8  10 1 #Down
            23    8  13 1
            24   12  16 1
            25   15  17 1
            26   20  21 1


entry: C08528
name: --- - Hippeastrine
formula: C17H17NO5
kcf:
ATOM        23
            1   C1y C     0.5207    0.1759
            2   C8y C    -0.1759   -0.2483
            3   C1y C     0.4931    1.0345
            4   C1y C     1.2621   -0.2241
            5   C8y C    -0.1552   -1.0621
            6   C8x C    -0.8931    0.1414
            7   C2y C     1.2138    1.4621
            8   N1y N    -0.1345    1.5897
            9   O7x O     1.2517   -1.0310
            10  C1y C     1.9793    0.2172
            11  C8x C    -0.8517   -1.4897
            12  C7x C     0.5586   -1.4552
            13  C8y C    -1.5862   -0.2862
            14  C2x C     1.9552    1.0586
            15  C1x C     1.0310    2.2793
            16  C1x C     0.1966    2.3621
            17  C1a C    -0.8621    1.1759
            18  O1a O     2.7172   -0.1828
            19  C8y C    -1.5690   -1.0966
            20  O7x O     0.5724   -2.2931
            21  O2x O    -2.3621   -0.0517
            22  O2x O    -2.3345   -1.3621
            23  C1x C    -2.8241   -0.7172
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17   10  18 1 #Down
            18   11  19 2
            19   12  20 2
            20   13  21 1
            21   19  22 1
            22   21  23 1
            23    9  12 1
            24   10  14 1
            25   13  19 1
            26   15  16 1
            27   22  23 1


entry: C08529
name: --- - Kalbreclasine
formula: C20H23NO12
kcf:
ATOM        33
            1   C8y C    -0.0759   -1.1552
            2   C2y C     0.6276   -0.7379
            3   C8y C    -0.0655   -1.9724
            4   C8x C    -0.7931   -0.7621
            5   C1y C     1.3621   -1.1448
            6   C2x C     0.6103    0.1241
            7   C8y C    -0.7621   -2.3897
            8   C5x C     0.6517   -2.3690
            9   C8y C    -1.4897   -1.1828
            10  N1x N     1.3483   -1.9552
            11  C1y C     2.0862   -0.7069
            12  C1y C     1.3276    0.5483
            13  C8y C    -1.4724   -1.9931
            14  O1a O    -0.7517   -3.2310
            15  O5x O     0.6586   -3.2069
            16  O2x O    -2.2655   -0.9448
            17  C1y C     2.0690    0.1414
            18  O1a O     2.8207   -1.1138
            19  O2a O     1.3172    1.3759
            20  O2x O    -2.2414   -2.2621
            21  C1x C    -2.7276   -1.6138
            22  O1a O     2.7897    0.5759
            23  C1y C     0.5931    1.7793
            24  O2x O     0.5793    2.6069
            25  C1y C    -0.1138    1.3483
            26  C1y C    -0.1448    3.0035
            27  C1y C    -0.8379    1.7517
            28  O1a O    -0.0966    0.5276
            29  C1y C    -0.8517    2.5793
            30  C1b C    -0.1586    3.8345
            31  O1a O    -1.5448    1.3310
            32  O1a O    -1.5724    2.9828
            33  O1a O    -0.8828    4.2345
BOND        37
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1 #Down
            19   13  20 1
            20   16  21 1
            21   17  22 1 #Up
            22   23  19 1 #Up
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1 #Down
            28   26  29 1
            29   26  30 1 #Up
            30   27  31 1 #Up
            31   29  32 1 #Down
            32   30  33 1
            33    8  10 1
            34    9  13 1
            35   12  17 1
            36   20  21 1
            37   27  29 1


entry: C08530
name: --- - Lycorenine
formula: C18H23NO4
kcf:
ATOM        23
            1   C1y C     0.7897    0.1966
            2   C8y C     0.0828   -0.2069
            3   C1y C     0.7793    1.0035
            4   C1y C     1.4793   -0.2138
            5   C8y C     0.0828   -1.0207
            6   C8x C    -0.6207    0.2034
            7   C2y C     1.4966    1.4207
            8   N1y N     0.1621    1.5552
            9   O2x O     1.4966   -1.0276
            10  C1x C     2.2069    0.1931
            11  C8x C    -0.6172   -1.4310
            12  C1y C     0.7897   -1.4310
            13  C8y C    -1.3276   -0.2103
            14  C2x C     2.2069    1.0138
            15  C1x C     1.3172    2.2310
            16  C1x C     0.4931    2.3172
            17  C1a C    -0.5759    1.1517
            18  C8y C    -1.3241   -1.0241
            19  O1a O     0.7828   -2.2690
            20  O2a O    -2.0586    0.2069
            21  O2a O    -2.0517   -1.4414
            22  C1a C    -2.7966   -0.1966
            23  C1a C    -2.7897   -1.0172
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17   11  18 2
            18   12  19 1 #Down
            19   13  20 1
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    9  12 1
            24   10  14 1
            25   13  18 1
            26   15  16 1


entry: C08531
name: --- - Lycoricidine
formula: C14H13NO6
kcf:
ATOM        21
            1   C8y C    -0.3517   -0.0724
            2   C2y C     0.3552    0.3448
            3   C8y C    -0.3483   -0.8828
            4   C8x C    -1.0621    0.3310
            5   C1y C     1.0862   -0.0724
            6   C2x C     0.3448    1.2034
            7   C8x C    -1.0483   -1.2966
            8   C5x C     0.3621   -1.2897
            9   C8y C    -1.7655   -0.0828
            10  N1x N     1.0655   -0.8793
            11  C1y C     1.8138    0.3552
            12  C1y C     1.0724    1.6172
            13  C8y C    -1.7586   -0.8931
            14  O5x O     0.3621   -2.1276
            15  O2x O    -2.5379    0.1621
            16  C1y C     1.8069    1.2034
            17  O1a O     2.5448   -0.0552
            18  O1a O     1.0586    2.4448
            19  O2x O    -2.5276   -1.1483
            20  C1x C    -3.0069   -0.4966
            21  O1a O     2.5310    1.6345
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1 #Down
            18   13  19 1
            19   15  20 1
            20   16  21 1 #Up
            21    8  10 1
            22    9  13 1
            23   12  16 1
            24   19  20 1


entry: C08532
name: --- - Lycorine
formula: C16H17NO4
kcf:
ATOM        21
            1   C1y C     0.4103    0.3000
            2   C1y C     1.1310   -0.1034
            3   C8y C    -0.2828   -0.1138
            4   C1y C     0.4034    1.1241
            5   N1y N     1.1621   -0.9000
            6   C2y C     1.8483    0.3310
            7   C8y C    -0.2759   -0.9241
            8   C8x C    -0.9966    0.2862
            9   C1y C     1.1138    1.5414
            10  O1a O    -0.3207    1.5483
            11  C1x C     0.4345   -1.3276
            12  C1x C     2.1621   -0.9966
            13  C1x C     2.4862   -0.2207
            14  C2x C     1.8310    1.1345
            15  C8x C    -0.9724   -1.3448
            16  C8y C    -1.6965   -0.1345
            17  O1a O     1.1069    2.3897
            18  C8y C    -1.6862   -0.9414
            19  O2x O    -2.4690    0.1069
            20  O2x O    -2.4552   -1.2000
            21  C1x C    -2.9345   -0.5517
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 2
            16    9  17 1 #Up
            17   15  18 2
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21    7  11 1
            22    9  14 1
            23   12  13 1
            24   16  18 1
            25   20  21 1


entry: C08533
name: --- - Narciclasine
formula: C14H13NO7
kcf:
ATOM        22
            1   C8y C    -0.3034    0.0310
            2   C2y C     0.4103    0.4310
            3   C8y C    -0.3172   -0.7793
            4   C8x C    -1.0035    0.4483
            5   C1y C     1.1345    0.0000
            6   C2x C     0.4207    1.2897
            7   C8y C    -1.0276   -1.1793
            8   C5x C     0.3862   -1.2000
            9   C8y C    -1.7138    0.0483
            10  N1x N     1.0966   -0.8069
            11  C1y C     1.8724    0.4138
            12  C1y C     1.1552    1.6897
            13  C8y C    -1.7241   -0.7621
            14  O1a O    -1.0586   -2.0000
            15  O5x O     0.3690   -2.0379
            16  O2x O    -2.4828    0.3103
            17  C1y C     1.8828    1.2621
            18  O1a O     2.5931   -0.0138
            19  O1a O     1.1586    2.5172
            20  O2x O    -2.5000   -1.0035
            21  C1x C    -2.9690   -0.3414
            22  O1a O     2.6172    1.6793
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1 #Down
            19   13  20 1
            20   16  21 1
            21   17  22 1 #Up
            22    8  10 1
            23    9  13 1
            24   12  17 1
            25   20  21 1


entry: C08534
name: --- - Narwedine - Galanthaminone
formula: C17H19NO3
kcf:
ATOM        21
            1   C1z C    -0.1690   -0.4138
            2   C8y C     0.0276    0.3931
            3   C1y C    -0.9552   -0.5172
            4   C2x C     0.3138   -1.0448
            5   C1x C     0.7517   -0.8966
            6   C8y C    -0.6862    0.7966
            7   C8y C     0.7759    0.7345
            8   O2x O    -1.3000    0.2379
            9   C1x C    -1.2586   -1.2483
            10  C2x C     0.0069   -1.7759
            11  C1x C     1.5759   -0.9034
            12  C8y C    -0.6931    1.6241
            13  C8x C     0.7379    1.6310
            14  C1x C     1.5724    0.5241
            15  C5x C    -0.7793   -1.8759
            16  N1y N     1.9828   -0.1897
            17  C8x C     0.0207    2.0414
            18  O2a O    -1.4103    2.0276
            19  O5x O    -1.1966   -2.5862
            20  C1a C     2.8103   -0.1897
            21  C1a C    -2.1276    1.6241
BOND        24
            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 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 1
            18   15  19 2
            19   16  20 1
            20   18  21 1
            21    6   8 1
            22   10  15 1
            23   13  17 2
            24   14  16 1


entry: C08535
name: --- - Pancratistatin
formula: C14H15NO8
kcf:
ATOM        23
            1   C1y C     0.4138    0.3690
            2   C8y C    -0.2931   -0.0517
            3   C1y C     1.1552   -0.0345
            4   C1y C     0.3931    1.2310
            5   C8y C    -0.2793   -0.8655
            6   C8x C    -1.0069    0.3379
            7   C1y C     1.8759    0.4000
            8   N1x N     1.1414   -0.8448
            9   C1y C     1.1172    1.6586
            10  O1a O    -0.3207    1.6276
            11  C8y C    -0.9759   -1.2897
            12  C5x C     0.4379   -1.2621
            13  C8y C    -1.7103   -0.0793
            14  C1y C     1.8586    1.2517
            15  O1a O     2.6172   -0.0034
            16  O1a O     1.0931    2.4828
            17  C8y C    -1.6897   -0.8897
            18  O1a O    -0.9655   -2.0966
            19  O5x O     0.4448   -2.1069
            20  O2x O    -2.4862    0.1517
            21  O1a O     2.5828    1.6931
            22  O2x O    -2.4552   -1.1621
            23  C1x C    -2.9483   -0.5172
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1 #Up
            15    9  16 1 #Down
            16   11  17 2
            17   11  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1 #Up
            21   17  22 1
            22   20  23 1
            23    8  12 1
            24    9  14 1
            25   13  17 1
            26   22  23 1


entry: C08536
name: --- - Pretazettine
formula: C18H21NO5
kcf:
ATOM        24
            1   C1z C     0.4310    0.0897
            2   C8y C    -0.2793   -0.3379
            3   C1y C     1.1724   -0.3207
            4   C1y C     1.1379    0.5241
            5   C2x C    -0.3034    0.4931
            6   C8y C    -0.2655   -1.1621
            7   C8x C    -1.0069    0.0586
            8   C1x C     1.9897   -0.2897
            9   O2x O     1.1621   -1.1379
            10  N1y N     1.9724    0.5448
            11  C1x C     1.1207    1.3586
            12  C2x C    -0.3172    1.3241
            13  C8x C    -0.9655   -1.5897
            14  C1y C     0.4655   -1.5621
            15  C8y C    -1.7069   -0.3690
            16  C1a C     2.6828    0.9828
            17  C1y C     0.3966    1.7552
            18  C8y C    -1.6897   -1.1862
            19  O1a O     0.4724   -2.3897
            20  O2x O    -2.4862   -0.1345
            21  O2a O     0.3655    2.5897
            22  O2x O    -2.4621   -1.4586
            23  C1x C    -2.9517   -0.8069
            24  C1a C     1.0655    3.0276
BOND        28
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15   10  16 1
            16   11  17 1
            17   13  18 2
            18   14  19 1 #Up
            19   15  20 1
            20   17  21 1 #Up
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24    8  10 1
            25    9  14 1
            26   12  17 1
            27   15  18 1
            28   22  23 1


entry: C08537
name: --- - Amaranthin
formula: C30H34N2O19
kcf:
ATOM        51
            1   C8y C     1.3103   -0.2034
            2   N2y N     2.0931   -0.4621 #+
            3   C8y C     1.3172    0.6207
            4   C8x C     0.5897   -0.6069
            5   C1y C     2.5862    0.2034
            6   C2b C     2.0931   -1.2931
            7   C1x C     2.1034    0.8759
            8   C8x C     0.6069    1.0414
            9   C8y C    -0.1172   -0.1897
            10  C6a C     3.4138    0.2069
            11  C2b C     2.8103   -1.7103
            12  C8y C    -0.1103    0.6345
            13  O1a O    -0.8379   -0.5931
            14  O6a O     3.8276    0.9241
            15  O0  O     3.8276   -0.5138 #-
            16  C2y C     2.8103   -2.5414
            17  O2a O    -0.8207    1.0586
            18  C1x C     2.0897   -2.9517
            19  C2x C     3.5276   -2.9517
            20  C1y C    -0.8172    1.8862
            21  C1y C     2.0897   -3.7828
            22  C2y C     3.5276   -3.7828
            23  C1y C    -1.5379    2.3000
            24  O2x O    -0.1034    2.3000
            25  N1x N     2.8103   -4.2000
            26  C6a C     1.3724   -4.2000
            27  C6a C     4.2448   -4.2000
            28  O2a O    -2.2586    1.8828
            29  C1y C    -1.5379    3.1241
            30  C1y C    -0.1034    3.1276
            31  O6a O     0.6517   -3.7828
            32  O6a O     1.3724   -5.0276
            33  O6a O     4.2448   -5.0276
            34  O6a O     4.9655   -3.7828
            35  C1y C    -2.9759    1.4690
            36  C1y C    -0.8207    3.5448
            37  O1a O    -2.2586    3.5414
            38  C1b C     0.6138    3.5448
            39  O2x O    -3.6931    1.8828
            40  C1y C    -2.9759    0.6379
            41  O1a O    -0.8207    4.3724
            42  O1a O     0.6103    4.3759
            43  C1y C    -4.4138    1.4690
            44  C1y C    -3.6931    0.2276
            45  O1a O    -2.2586    0.2276
            46  C1y C    -4.4138    0.6379
            47  C6a C    -5.1310    1.8862
            48  O1a O    -3.6931   -0.6034
            49  O1a O    -5.1310    0.2241
            50  O6a O    -5.8517    1.4690
            51  O6a O    -5.1310    2.7138
BOND        55
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   16  18 1
            18   16  19 1
            19   20  17 1 #Up
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Down
            26   22  27 1
            27   23  28 1 #Down
            28   23  29 1
            29   24  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   35  28 1 #Up
            35   29  36 1
            36   29  37 1 #Up
            37   30  38 1 #Up
            38   35  39 1
            39   35  40 1
            40   36  41 1 #Down
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Down
            45   43  46 1
            46   43  47 1 #Up
            47   44  48 1 #Up
            48   46  49 1 #Down
            49   47  50 1
            50   47  51 2
            51    5   7 1
            52    9  12 1
            53   22  25 1
            54   30  36 1
            55   44  46 1


entry: C08538
name: --- - Betalamic acid
formula: C9H9NO5
kcf:
ATOM        15
            1   C2y C     0.1069    0.7724
            2   C1x C    -0.6172    0.3655
            3   C2x C     0.8172    0.3552
            4   C2b C     0.1103    1.5966
            5   C1y C    -0.6241   -0.4621
            6   C2y C     0.8103   -0.4759
            7   C4a C    -0.6034    2.0172
            8   N1x N     0.0931   -0.8862
            9   C6a C    -1.3448   -0.8724
            10  C6a C     1.5207   -0.8966
            11  O4a O    -0.6103    2.8483
            12  O6a O    -2.0552   -0.4517
            13  O6a O    -1.3552   -1.7035
            14  O6a O     1.5103   -1.7276
            15  O6a O     2.2414   -0.4862
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15    6   8 1


entry: C08539
formula: C18H16N2O8
name:
--- 
- Betanidin
- 2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)- 2,3-dihydro-, (S-(R*,R))-

kcf:
ATOM        28
            1   C8y C    -0.7759    1.4483
            2   N2y N     0.0069    1.1897 #+
            3   C8y C    -0.7690    2.2724
            4   C8x C    -1.4966    1.0448
            5   C1y C     0.5000    1.8552
            6   C2b C     0.0069    0.3586
            7   C1x C     0.0172    2.5276
            8   C8x C    -1.4793    2.6931
            9   C8y C    -2.2034    1.4621
            10  C6a C     1.3276    1.8586
            11  C2b C     0.7241   -0.0586
            12  C8y C    -2.1966    2.2862
            13  O1a O    -2.9241    1.0586
            14  O6a O     1.7414    2.5759
            15  O0  O     1.7414    1.1379 #-
            16  C2y C     0.7241   -0.8897
            17  O1a O    -2.9069    2.7103
            18  C1x C     0.0034   -1.3000
            19  C2x C     1.4414   -1.3000
            20  C1y C     0.0034   -2.1310
            21  C2y C     1.4414   -2.1310
            22  N1x N     0.7241   -2.5483
            23  C6a C    -0.7138   -2.5483
            24  C6a C     2.1586   -2.5483
            25  O6a O    -1.4345   -2.1310
            26  O6a O    -0.7138   -3.3759
            27  O6a O     2.1586   -3.3759
            28  O6a O     2.8793   -2.1310
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   24  28 2
            28    5   7 1
            29    9  12 1
            30   21  22 1


entry: C08540
name: --- - Betanin
formula: C24H26N2O13
kcf:
ATOM        39
            1   C8y C     0.0448    0.1103
            2   C8y C     0.0517    0.9345
            3   N2y N     0.8276   -0.1483 #+
            4   C8x C    -0.6759   -0.2931
            5   C1x C     0.8379    1.1897
            6   C8x C    -0.6586    1.3552
            7   C1y C     1.3207    0.5172
            8   C2b C     0.8276   -0.9793
            9   C8y C    -1.3828    0.1241
            10  C8y C    -1.3759    0.9483
            11  C6a C     2.1483    0.5207
            12  C2b C     1.5448   -1.3966
            13  O1a O    -2.1034   -0.2793
            14  O2a O    -2.0862    1.3724
            15  O6a O     2.5621    1.2379
            16  O0  O     2.5621   -0.2000 #-
            17  C2y C     1.5448   -2.2276
            18  C1y C    -2.0828    2.2000
            19  C1x C     0.8241   -2.6379
            20  C2x C     2.2621   -2.6379
            21  O2x O    -1.3690    2.6138
            22  C1y C    -2.8034    2.6138
            23  C1y C     0.8241   -3.4690
            24  C2y C     2.2621   -3.4690
            25  C1y C    -1.3690    3.4414
            26  C1y C    -2.8034    3.4379
            27  O1a O    -3.5241    2.1966
            28  N1x N     1.5448   -3.8862
            29  C6a C     0.1069   -3.8862
            30  C6a C     2.9793   -3.8862
            31  C1y C    -2.0862    3.8586
            32  C1b C    -0.6517    3.8586
            33  O1a O    -3.5241    3.8552
            34  O6a O    -0.6138   -3.4690
            35  O6a O     0.1069   -4.7138
            36  O6a O     2.9793   -4.7138
            37  O6a O     3.7000   -3.4690
            38  O1a O    -2.0862    4.6828
            39  O1a O    -0.6552    4.6897
BOND        42
            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     6  10 2
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   18  14 1 #Up
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1 #Down
            38   32  39 1
            39    5   7 1
            40    9  10 1
            41   24  28 1
            42   26  31 1


entry: C08541
name: --- - Bougainvillein-r-I
formula: C30H36N2O18
kcf:
ATOM        50
            1   C8y C     1.2069   -0.1483
            2   C8y C     1.2138    0.6759
            3   N2y N     1.9897   -0.4069 #+
            4   C8x C     0.4862   -0.5517
            5   C1x C     2.0000    0.9310
            6   C8x C     0.5034    1.0966
            7   C1y C     2.4828    0.2586
            8   C2b C     1.9897   -1.2379
            9   C8y C    -0.2207   -0.1345
            10  C8y C    -0.2138    0.6897
            11  C6a C     3.3103    0.2621
            12  C2b C     2.7069   -1.6552
            13  O1a O    -0.9414   -0.5379
            14  O2a O    -0.9241    1.1138
            15  O6a O     3.7241    0.9793
            16  O0  O     3.7241   -0.4586 #-
            17  C2y C     2.7069   -2.4862
            18  C1y C    -0.9207    1.9414
            19  C1x C     1.9862   -2.8966
            20  C2x C     3.4241   -2.8966
            21  C1y C    -1.6414    2.3552
            22  O2x O    -0.2069    2.3552
            23  C1y C     1.9862   -3.7276
            24  C2y C     3.4241   -3.7276
            25  O2a O    -2.3621    1.9379
            26  C1y C    -1.6414    3.1793
            27  C1y C    -0.2069    3.1828
            28  N1x N     2.7069   -4.1448
            29  C6a C     1.2690   -4.1448
            30  C6a C     4.1414   -4.1448
            31  C1y C    -3.0793    1.5241
            32  C1y C    -0.9241    3.6000
            33  O1a O    -2.3621    3.5966
            34  C1b C     0.5103    3.6000
            35  O6a O     0.5483   -3.7276
            36  O6a O     1.2690   -4.9724
            37  O6a O     4.1414   -4.9724
            38  O6a O     4.8621   -3.7276
            39  O2x O    -3.7966    1.9379
            40  C1y C    -3.0793    0.6931
            41  O1a O    -0.9241    4.4241
            42  O1a O     0.5069    4.4276
            43  C1y C    -4.5172    1.5241
            44  C1y C    -3.7966    0.2828
            45  O1a O    -2.3621    0.2828
            46  C1y C    -4.5172    0.6931
            47  C1b C    -5.2345    1.9414
            48  O1a O    -3.7966   -0.5483
            49  O1a O    -5.2345    0.2793
            50  O1a O    -5.9552    1.5241
BOND        54
            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     6  10 2
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   18  14 1 #Up
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1 #Down
            25   21  26 1
            26   22  27 1
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   31  25 1 #Up
            31   26  32 1
            32   26  33 1 #Up
            33   27  34 1 #Up
            34   29  35 1
            35   29  36 2
            36   30  37 1
            37   30  38 2
            38   31  39 1
            39   31  40 1
            40   32  41 1 #Down
            41   34  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Down
            45   43  46 1
            46   43  47 1 #Up
            47   44  48 1 #Up
            48   46  49 1 #Down
            49   47  50 1
            50    5   7 1
            51    9  10 1
            52   24  28 1
            53   27  32 1
            54   44  46 1


entry: C08542
name: --- - Celosianin II
formula: C40H42N2O22
kcf:
ATOM        64
            1   C8y C     2.1138    0.3069
            2   C8y C     2.1207    1.1310
            3   N2y N     2.8966    0.0483 #+
            4   C8x C     1.3931   -0.0966
            5   C1x C     2.9069    1.3862
            6   C8x C     1.4103    1.5517
            7   C1y C     3.3897    0.7138
            8   C2b C     2.8966   -0.7828
            9   C8y C     0.6862    0.3207
            10  C8y C     0.6931    1.1448
            11  C6a C     4.2172    0.7172
            12  C2b C     3.6138   -1.2000
            13  O1a O    -0.0345   -0.0828
            14  O2a O    -0.0172    1.5690
            15  O6a O     4.6310    1.4345
            16  O0  O     4.6310   -0.0034 #-
            17  C2y C     3.6138   -2.0310
            18  C1y C    -0.0138    2.3966
            19  C1x C     2.8931   -2.4414
            20  C2x C     4.3310   -2.4414
            21  C1y C    -0.7345    2.8103
            22  O2x O     0.7000    2.8103
            23  C1y C     2.8931   -3.2724
            24  C2y C     4.3310   -3.2724
            25  O2a O    -1.4552    2.3931
            26  C1y C    -0.7345    3.6345
            27  C1y C     0.7000    3.6379
            28  N1x N     3.6138   -3.6897
            29  C6a C     2.1759   -3.6897
            30  C6a C     5.0483   -3.6897
            31  C1y C    -2.1724    1.9793
            32  C1y C    -0.0172    4.0552
            33  O1a O    -1.4552    4.0517
            34  C1b C     1.4172    4.0552
            35  O6a O     1.4552   -3.2724
            36  O6a O     2.1759   -4.5172
            37  O6a O     5.0483   -4.5172
            38  O6a O     5.7690   -3.2724
            39  C1y C    -2.1724    1.1483
            40  O2x O    -2.8897    2.3931
            41  O1a O    -0.0172    4.8793
            42  O1a O     1.4138    4.8828
            43  C1y C    -2.8897    0.7379
            44  O7a O    -1.4552    0.7379
            45  C1y C    -3.6103    1.9793
            46  C1y C    -3.6103    1.1483
            47  O1a O    -2.8897   -0.0931
            48  C7a C    -1.4586   -0.0828
            49  C6a C    -4.3276    2.3966
            50  O1a O    -4.3276    0.7345
            51  C2b C    -2.1690   -0.4897
            52  O7a O    -0.7448   -0.4931
            53  O6a O    -5.0483    1.9793
            54  O6a O    -4.3276    3.2241
            55  C2b C    -2.1690   -1.3103
            56  C8y C    -2.8828   -1.7172
            57  C8x C    -2.8862   -2.5414
            58  C8x C    -3.5931   -1.3069
            59  C8y C    -3.5966   -2.9483
            60  C8x C    -4.3035   -1.7138
            61  C8y C    -4.3069   -2.5345
            62  O2a O    -3.6000   -3.7690
            63  O1a O    -5.0276   -2.9414
            64  C1a C    -4.3172   -4.1759
BOND        69
            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     6  10 2
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   18  14 1 #Up
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1 #Down
            25   21  26 1
            26   22  27 1
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   31  25 1 #Up
            31   26  32 1
            32   26  33 1 #Up
            33   27  34 1 #Up
            34   29  35 1
            35   29  36 2
            36   30  37 1
            37   30  38 2
            38   31  39 1
            39   31  40 1
            40   32  41 1 #Down
            41   34  42 1
            42   39  43 1
            43   39  44 1 #Down
            44   40  45 1
            45   43  46 1
            46   43  47 1 #Up
            47   44  48 1
            48   45  49 1 #Up
            49   46  50 1 #Down
            50   48  51 1
            51   48  52 2
            52   49  53 1
            53   49  54 2
            54   51  55 2
            55   55  56 1
            56   56  57 1
            57   56  58 2
            58   57  59 2
            59   58  60 1
            60   59  61 1
            61   59  62 1
            62   61  63 1
            63   62  64 1
            64    5   7 1
            65    9  10 1
            66   24  28 1
            67   27  32 1
            68   45  46 1
            69   60  61 2


entry: C08543
name: --- - Dopaxanthin
formula: C18H18N2O8
kcf:
ATOM        28
            1   C2y C     0.7345   -0.8862
            2   C1x C     0.0103   -1.2897
            3   C2x C     1.4448   -1.3035
            4   C2b C     0.7379   -0.0586
            5   C1y C     0.0034   -2.1207
            6   C2y C     1.4379   -2.1310
            7   C2b C     0.0241    0.3586
            8   N1x N     0.7207   -2.5414
            9   C6a C    -0.7172   -2.5310
            10  C6a C     2.1483   -2.5552
            11  N2b N     0.0172    1.1931
            12  O6a O    -1.4276   -2.1069
            13  O6a O    -0.7276   -3.3586
            14  O6a O     2.1379   -3.3828
            15  O6a O     2.8690   -2.1448
            16  C1c C     0.5034    1.8621
            17  C1b C     0.0172    2.5310
            18  C6a C     1.3310    1.8655
            19  C8y C    -0.7690    2.2724
            20  O6a O     1.7379    1.1483
            21  O6a O     1.7379    2.5862
            22  C8x C    -1.4828    2.6897
            23  C8x C    -0.7690    1.4483
            24  C8y C    -2.2000    2.2724
            25  C8x C    -1.4828    1.0310
            26  C8y C    -2.2000    1.4448
            27  O1a O    -2.9207    2.6897
            28  O1a O    -2.9207    1.0345
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   26  28 1
            28    6   8 1
            29   25  26 2


entry: C08544
name: --- - Gomphrenin-I
formula: C24H26N2O13
kcf:
ATOM        39
            1   C8y C     0.5414    1.4448
            2   N2y N     1.3241    1.1862 #+
            3   C8y C     0.5483    2.2690
            4   C8x C    -0.1793    1.0414
            5   C1y C     1.8172    1.8517
            6   C2b C     1.3241    0.3552
            7   C1x C     1.3345    2.5241
            8   C8x C    -0.1621    2.6897
            9   C8y C    -0.8862    1.4586
            10  C6a C     2.6448    1.8552
            11  C2b C     2.0414   -0.0621
            12  C8y C    -0.8793    2.2828
            13  O2a O    -1.6069    1.0552
            14  O6a O     3.0586    2.5724
            15  O0  O     3.0586    1.1345 #-
            16  C2y C     2.0414   -0.8931
            17  O1a O    -1.6000    2.6966
            18  C1y C    -2.3172    0.6345
            19  C1x C     1.3207   -1.3035
            20  C2x C     2.7586   -1.3035
            21  O2x O    -3.0379    1.0345
            22  C1y C    -2.3000   -0.1966
            23  C1y C     1.3207   -2.1345
            24  C2y C     2.7586   -2.1345
            25  C1y C    -3.7483    0.6069
            26  C1y C    -3.0069   -0.6207
            27  O1a O    -1.5724   -0.6000
            28  N1x N     2.0414   -2.5517
            29  C6a C     0.6034   -2.5517
            30  C6a C     3.4759   -2.5517
            31  C1y C    -3.7379   -0.2207
            32  C1b C    -4.4759    1.0069
            33  O1a O    -2.9931   -1.4517
            34  O6a O    -0.1172   -2.1345
            35  O6a O     0.6034   -3.3793
            36  O6a O     3.4759   -3.3793
            37  O6a O     4.1966   -2.1345
            38  O1a O    -4.4448   -0.6448
            39  O1a O    -5.1862    0.5793
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   18  13 1 #Up
            18   16  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1 #Down
            38   32  39 1
            39    5   7 1
            40    9  12 1
            41   24  28 1
            42   26  31 1


entry: C08545
name: --- - Squamocin
formula: C37H66O7
kcf:
ATOM        44
            1   C1y C    -1.4448   -0.0517
            2   C1y C    -1.0138   -0.0552
            3   O2x O    -1.7966    0.2000
            4   C1x C    -1.5793   -0.4655
            5   O2x O    -0.6621    0.1966
            6   C1x C    -0.8793   -0.4655
            7   C1y C    -2.1448   -0.0517
            8   C1x C    -2.0103   -0.4655
            9   C1y C    -0.3138   -0.0552
            10  C1x C    -0.4483   -0.4655
            11  C1c C    -2.5207    0.1621
            12  C1c C     0.0586    0.1586
            13  C1b C    -2.8931   -0.0517
            14  O1a O    -2.5207    0.5931
            15  C1b C     0.4310   -0.0552
            16  O1a O     0.0586    0.5897
            17  C1b C    -3.2655    0.1621
            18  C1b C     0.8069    0.1586
            19  C1b C    -3.6379   -0.0517
            20  C1b C     1.1793   -0.0552
            21  C1c C    -4.0138    0.1621
            22  C1b C     1.5517    0.1586
            23  C1b C    -4.3862   -0.0517
            24  O1a O    -4.0138    0.5931
            25  C1b C     1.9276   -0.0552
            26  C1b C    -4.7586    0.1621
            27  C1b C     2.3000    0.1586
            28  C1b C    -5.1310   -0.0517
            29  C1b C     2.6724   -0.0552
            30  C1b C    -5.5069    0.1621
            31  C1b C     3.0448    0.1586
            32  C1b C    -5.8793   -0.0517
            33  C1b C     3.4207   -0.0552
            34  C1a C    -6.2517    0.1621
            35  C1b C     3.7931    0.1586
            36  C1b C     4.1655   -0.0552
            37  C1b C     4.5414    0.1586
            38  C2y C     4.9138   -0.0552
            39  C2x C     5.2621    0.1966
            40  C7x C     5.0448   -0.4655
            41  C1y C     5.6138   -0.0552
            42  O7x O     5.4759   -0.4655
            43  O7x O     4.7931   -0.8138
            44  C1a C     6.0241    0.0759
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   12  16 1 #Down
            16   13  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 2
            39   38  40 1
            40   39  41 1
            41   40  42 1
            42   40  43 2
            43   41  44 1 #Down
            44    7   8 1
            45    9  10 1
            46   41  42 1


entry: C08546
name: --- - Tiglyl tiglate
formula: C10H16O2
kcf:
ATOM        12
            1   C7a C     0.6586    0.3103
            2   O7a O    -0.0586   -0.1034
            3   C2c C     1.3759   -0.1034
            4   O7a O     0.6586    1.1379
            5   C1b C    -0.7793    0.3103
            6   C2b C     2.0966    0.3103
            7   C1a C     1.3759   -0.9310
            8   C2c C    -1.4966   -0.1034
            9   C1a C     2.8103   -0.1034
            10  C2b C    -2.2172    0.3103
            11  C1a C    -1.4966   -0.9310
            12  C1a C    -2.9310   -0.1034
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 2
            10    8  11 1
            11   10  12 1


entry: C08547
name: --- - Gomphrenin-V
formula: C34H34N2O16
kcf:
ATOM        52
            1   C8y C     2.1517    1.0862
            2   N2y N     2.7897    0.8759 #+
            3   C8y C     2.1586    1.7552
            4   C8x C     1.5655    0.7586
            5   C1y C     3.1897    1.4172
            6   C2b C     2.7897    0.2000
            7   C1x C     2.7966    1.9621
            8   C8x C     1.5793    2.0966
            9   C8y C     0.9897    1.0966
            10  C6a C     3.8655    1.4207
            11  C2b C     3.3724   -0.1414
            12  C8y C     0.9966    1.7655
            13  O2a O     0.4034    0.7690
            14  O6a O     4.2000    2.0035
            15  O0  O     4.2000    0.8310 #-
            16  C2y C     3.3724   -0.8172
            17  O1a O     0.4103    2.1069
            18  C1y C    -0.1724    0.4276
            19  C1x C     2.7862   -1.1517
            20  C2x C     3.9552   -1.1517
            21  O2x O    -0.7586    0.7517
            22  C1y C    -0.1586   -0.2483
            23  C1y C     2.7862   -1.8276
            24  C2y C     3.9552   -1.8276
            25  C1y C    -1.3379    0.4069
            26  C1y C    -0.7345   -0.5931
            27  O1a O     0.4345   -0.5759
            28  N1x N     3.3724   -2.1655
            29  C6a C     2.2034   -2.1655
            30  C6a C     4.5414   -2.1655
            31  C1y C    -1.3276   -0.2690
            32  C1b C    -1.9276    0.7310
            33  O1a O    -0.7241   -1.2724
            34  O6a O     1.6172   -1.8276
            35  O6a O     2.2034   -2.8414
            36  O6a O     4.5414   -2.8414
            37  O6a O     5.1276   -1.8276
            38  O1a O    -1.9035   -0.6138
            39  O7a O    -2.5035    0.3862
            40  C7a C    -3.0897    0.7069
            41  C2b C    -3.6621    0.3621
            42  O7a O    -3.0931    1.3793
            43  C2b C    -4.2517    0.6862
            44  C8y C    -4.8241    0.3379
            45  C8x C    -5.4069    0.6759
            46  C8x C    -4.8207   -0.3345
            47  C8y C    -5.9897    0.3379
            48  C8x C    -5.4035   -0.6724
            49  C8y C    -5.9862   -0.3345
            50  O2a O    -6.5690    0.6724
            51  O1a O    -6.5690   -0.6690
            52  C1a C    -7.1483    0.3345
BOND        56
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   18  13 1 #Up
            18   16  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1 #Down
            38   32  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 2
            43   43  44 1
            44   44  45 1
            45   44  46 2
            46   45  47 2
            47   46  48 1
            48   47  49 1
            49   47  50 1
            50   49  51 1
            51   50  52 1
            52    5   7 1
            53    9  12 1
            54   24  28 1
            55   26  31 1
            56   48  49 2


entry: C08548
name: --- - Humilixanthin
formula: C14H18N2O7
kcf:
ATOM        23
            1   C1y C    -0.9034   -1.8207
            2   N1x N    -0.1828   -2.2379
            3   C1x C    -0.9034   -0.9897
            4   C6a C    -1.6207   -2.2379
            5   C2y C     0.5345   -1.8207
            6   C2y C    -0.1828   -0.5793
            7   O6a O    -2.3414   -1.8207
            8   O6a O    -1.6207   -3.0655
            9   C2x C     0.5345   -0.9897
            10  C6a C     1.2517   -2.2379
            11  C2b C    -0.1828    0.2517
            12  O6a O     1.2517   -3.0655
            13  O6a O     1.9724   -1.8207
            14  C2b C    -0.9000    0.6690
            15  N2b N    -0.9000    1.5000
            16  C1c C    -0.1897    1.9172
            17  C1b C    -0.1897    2.7379
            18  C6a C     0.5241    1.5035
            19  C1b C     0.5241    3.1483
            20  O6a O     0.5207    0.6793
            21  O6a O     1.2379    1.9207
            22  C1b C     0.5241    3.9690
            23  O1a O     1.2379    4.3793
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23    6   9 1


entry: C08549
name: --- - Indicaxanthin
formula: C14H16N2O6
kcf:
ATOM        22
            1   N2y N    -0.5931    1.7000 #+
            2   C1y C    -0.1000    2.3655
            3   C2b C    -0.5931    0.8690
            4   C1x C    -1.3759    1.9586
            5   C1x C    -0.5828    3.0379
            6   C6a C     0.7276    2.3690
            7   C2b C     0.1241    0.4517
            8   C1x C    -1.3690    2.7828
            9   O6a O     1.1414    3.0862
            10  O0  O     1.1414    1.6483 #-
            11  C2y C     0.1241   -0.3793
            12  C1x C    -0.5966   -0.7897
            13  C2x C     0.8414   -0.7897
            14  C1y C    -0.5966   -1.6207
            15  C2y C     0.8414   -1.6207
            16  N1x N     0.1241   -2.0379
            17  C6a C    -1.3138   -2.0379
            18  C6a C     1.5586   -2.0379
            19  O6a O    -2.0345   -1.6207
            20  O6a O    -1.3138   -2.8655
            21  O6a O     1.5586   -2.8655
            22  O6a O     2.2793   -1.6207
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 2
            9     6  10 1
            10    7  11 2
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 2
            22    5   8 1
            23   15  16 1


entry: C08550
name: --- - Iresinin I
formula: C36H42N2O23
kcf:
ATOM        61
            1   C8y C     0.7862   -0.9655
            2   N2y N     1.5310   -1.2103 #+
            3   C8y C     0.7931   -0.1828
            4   C8x C     0.1000   -1.3483
            5   C1y C     2.0000   -0.5793
            6   C2b C     1.5310   -2.0035
            7   C1x C     1.5379    0.0621
            8   C8x C     0.1172    0.2172
            9   C8y C    -0.5724   -0.9517
            10  C6a C     2.7862   -0.5759
            11  C2b C     2.2103   -2.4000
            12  C8y C    -0.5655   -0.1690
            13  O1a O    -1.2586   -1.3345
            14  O6a O     3.1793    0.1069
            15  O0  O     3.1793   -1.2621 #-
            16  C2y C     2.2103   -3.1897
            17  O2a O    -1.2414    0.2345
            18  C1x C     1.5276   -3.5793
            19  C2x C     2.8931   -3.5793
            20  C1y C    -1.2379    1.0207
            21  C1y C     1.5276   -4.3690
            22  C2y C     2.8931   -4.3690
            23  C1y C    -1.9241    1.4138
            24  O2x O    -0.5586    1.4138
            25  N1x N     2.2103   -4.7655
            26  C6a C     0.8448   -4.7655
            27  C6a C     3.5759   -4.7655
            28  O2a O    -2.6103    1.0172
            29  C1y C    -1.9241    2.2000
            30  C1y C    -0.5586    2.2034
            31  O6a O     0.1586   -4.3690
            32  O6a O     0.8448   -5.5552
            33  O6a O     3.5759   -5.5552
            34  O6a O     4.2621   -4.3690
            35  C1y C    -3.2931    0.6241
            36  C1y C    -1.2414    2.6000
            37  O1a O    -2.6103    2.5966
            38  C1b C     0.1241    2.6000
            39  O2x O    -3.9724    1.0172
            40  C1y C    -3.2931   -0.1655
            41  O1a O    -1.2414    3.3828
            42  O7a O     0.1207    3.3897
            43  C1y C    -4.6586    0.6241
            44  C1y C    -3.9724   -0.5552
            45  O1a O    -2.6103   -0.5552
            46  C7a C     0.7966    3.7828
            47  C1y C    -4.6586   -0.1655
            48  C6a C    -5.3414    1.0207
            49  O1a O    -3.9724   -1.3448
            50  C1b C     1.4724    3.3931
            51  O7a O     0.7897    4.5655
            52  O1a O    -5.3414   -0.5586
            53  O6a O    -6.0276    0.6241
            54  O6a O    -5.3483    1.8069
            55  C1d C     2.1517    3.7862
            56  C1b C     2.8276    3.3966
            57  C1a C     2.7034    4.3448
            58  O1a O     1.5931    4.3448
            59  C6a C     3.5069    3.7897
            60  O6a O     4.1828    3.4000
            61  O6a O     3.5000    4.5724
BOND        65
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   16  18 1
            18   16  19 1
            19   20  17 1 #Up
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Down
            26   22  27 1
            27   23  28 1 #Down
            28   23  29 1
            29   24  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   35  28 1 #Up
            35   29  36 1
            36   29  37 1 #Up
            37   30  38 1 #Up
            38   35  39 1
            39   35  40 1
            40   36  41 1 #Down
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Down
            45   42  46 1
            46   43  47 1
            47   43  48 1 #Up
            48   44  49 1 #Up
            49   46  50 1
            50   46  51 2
            51   47  52 1 #Down
            52   48  53 1
            53   48  54 2
            54   50  55 1
            55   55  56 1
            56   55  57 1 #Up
            57   55  58 1 #Down
            58   56  59 1
            59   59  60 1
            60   59  61 2
            61    5   7 1
            62    9  12 1
            63   22  25 1
            64   30  36 1
            65   44  47 1


entry: C08551
name: --- - Isobetanin
formula: C24H26N2O13
kcf:
ATOM        39
            1   C8y C     0.0448    0.1103
            2   C8y C     0.0517    0.9345
            3   N2y N     0.8276   -0.1483 #+
            4   C8x C    -0.6759   -0.2931
            5   C1x C     0.8379    1.1897
            6   C8x C    -0.6586    1.3552
            7   C1y C     1.3207    0.5172
            8   C2b C     0.8276   -0.9793
            9   C8y C    -1.3828    0.1241
            10  C8y C    -1.3759    0.9483
            11  C6a C     2.1483    0.5207
            12  C2b C     1.5448   -1.3966
            13  O1a O    -2.1034   -0.2793
            14  O2a O    -2.0862    1.3724
            15  O6a O     2.5621    1.2379
            16  O0  O     2.5621   -0.2000 #-
            17  C2y C     1.5448   -2.2276
            18  C1y C    -2.0828    2.2000
            19  C1x C     0.8241   -2.6379
            20  C2x C     2.2621   -2.6379
            21  O2x O    -1.3690    2.6138
            22  C1y C    -2.8034    2.6138
            23  C1y C     0.8241   -3.4690
            24  C2y C     2.2621   -3.4690
            25  C1y C    -1.3690    3.4414
            26  C1y C    -2.8034    3.4379
            27  O1a O    -3.5241    2.1966
            28  N1x N     1.5448   -3.8862
            29  C6a C     0.1069   -3.8862
            30  C6a C     2.9793   -3.8862
            31  C1y C    -2.0862    3.8586
            32  C1b C    -0.6517    3.8586
            33  O1a O    -3.5241    3.8552
            34  O6a O    -0.6138   -3.4690
            35  O6a O     0.1069   -4.7138
            36  O6a O     2.9793   -4.7138
            37  O6a O     3.7000   -3.4690
            38  O1a O    -2.0862    4.6828
            39  O1a O    -0.6552    4.6897
BOND        42
            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     6  10 2
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   18  14 1 #Up
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   23  29 1 #Up
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1 #Down
            38   32  39 1
            39    5   7 1
            40    9  10 1
            41   24  28 1
            42   26  31 1


entry: C08552
name: --- - Lampranthin II
formula: C34H34N2O16
kcf:
ATOM        52
            1   C8y C     2.4241    0.4103
            2   C8y C     2.4276    1.0345
            3   N2y N     3.0103    0.2172 #+
            4   C8x C     1.8793    0.1069
            5   C1x C     3.0207    1.2241
            6   C8x C     1.8931    1.3483
            7   C1y C     3.3862    0.7172
            8   C2b C     3.0103   -0.4103
            9   C8y C     1.3448    0.4207
            10  C8y C     1.3517    1.0448
            11  C6a C     4.0103    0.7207
            12  C2b C     3.5517   -0.7241
            13  O1a O     0.8034    0.1172
            14  O2a O     0.2862    1.4862
            15  O6a O     4.3207    1.2621
            16  O0  O     4.3207    0.1759 #-
            17  C2y C     3.5517   -1.3517
            18  C1y C    -0.6379    1.0828
            19  C1x C     3.0103   -1.6586
            20  C2x C     4.0931   -1.6586
            21  O2x O    -1.1828    1.3828
            22  C1y C    -0.6241    0.4552
            23  C1y C     3.0103   -2.2862
            24  C2y C     4.0931   -2.2862
            25  C1y C    -1.7138    1.0621
            26  C1y C    -1.1586    0.1379
            27  O1a O    -0.0759    0.1517
            28  N1x N     3.5517   -2.6000
            29  C6a C     2.4724   -2.6000
            30  C6a C     4.6345   -2.6000
            31  C1y C    -1.7103    0.4379
            32  C1b C    -2.2655    1.3655
            33  O1a O    -1.1483   -0.4897
            34  O6a O     1.9276   -2.2862
            35  O6a O     2.4724   -3.2241
            36  O6a O     4.6345   -3.2241
            37  O6a O     5.1759   -2.2862
            38  O1a O    -2.2414    0.1172
            39  O7a O    -2.7966    1.0483
            40  C7a C    -3.3414    1.3414
            41  C2b C    -3.8724    1.0241
            42  O7a O    -3.3448    1.9655
            43  C2b C    -4.4138    1.3207
            44  C8y C    -4.9448    1.0000
            45  C8x C    -5.4862    1.3103
            46  C8x C    -4.9448    0.3793
            47  C8y C    -6.0276    1.0000
            48  C8x C    -5.4862    0.0655
            49  C8y C    -6.0241    0.3759
            50  O2a O    -6.5621    1.3069
            51  O1a O    -6.5621    0.0690
            52  C1a C    -7.1000    1.0000
BOND        56
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   18  14 1 #Up
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1 #Down
            38   32  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 2
            43   43  44 1
            44   44  45 1
            45   44  46 2
            46   45  47 2
            47   46  48 1
            48   47  49 1
            49   47  50 1
            50   49  51 1
            51   50  52 1
            52    5   7 1
            53    9  10 1
            54   24  28 1
            55   26  31 1
            56   48  49 2


entry: C08553
name: --- - PM-Toxin A
formula: C33H60O8
kcf:
ATOM        41
            1   C1b C     3.7517    0.4345
            2   C5a C     4.4759    0.8483
            3   C1c C     3.0310    0.8483
            4   C1b C     5.1448    0.6448
            5   O5a O     4.4759    1.7000
            6   C1b C     2.3103    0.4345
            7   O1a O     3.0310    1.6828
            8   C1b C     5.5207    0.0103
            9   C1b C     1.5897    0.8483
            10  C1b C     5.2310   -0.6207
            11  C1b C     0.9138    0.3379
            12  C1b C     4.5241   -0.9138
            13  C1b C     0.1414    0.8483
            14  C1b C     3.8034   -0.4966
            15  C1b C    -0.5759    0.4345
            16  C1c C     3.0793   -0.9138
            17  C5a C    -1.3000    0.8483
            18  C1b C     2.3621   -0.4966
            19  O1a O     3.0793   -1.7448
            20  C1b C    -2.0207    0.4345
            21  O5a O    -1.3000    1.6828
            22  C5a C     1.6379   -0.9138
            23  C1c C    -2.7448    0.8483
            24  C1b C     0.9138   -0.4966
            25  O5a O     1.6379   -1.7448
            26  C1b C    -3.4138    0.3379
            27  O1a O    -2.7448    1.6828
            28  C1b C     0.1931   -0.9138
            29  C1b C    -4.1862    0.8483
            30  C1b C    -0.5276   -0.4966
            31  C1b C    -4.9069    0.4345
            32  C1b C    -1.2483   -0.9138
            33  C1b C    -5.6310    0.8483
            34  C1b C    -1.9724   -0.4966
            35  C1a C    -6.3483    0.4345
            36  C1c C    -2.6931   -0.9138
            37  C1b C    -3.4138   -0.4966
            38  O1a O    -2.6931   -1.7448
            39  C5a C    -4.1345   -0.9138
            40  C1a C    -4.8586   -0.4966
            41  O5a O    -4.1345   -1.7448
BOND        40
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1 #Up
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   23  27 1 #Up
            27   24  28 1
            28   26  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   36  37 1
            37   36  38 1 #Up
            38   37  39 1
            39   39  40 1
            40   39  41 2


entry: C08554
name: --- - Miraxanthin-I
formula: C14H18N2O7S
kcf:
ATOM        24
            1   C2y C    -0.1759   -0.7621
            2   C1x C    -0.8966   -1.1724
            3   C2x C     0.5414   -1.1724
            4   C2b C    -0.1759    0.0690
            5   C1y C    -0.8966   -2.0035
            6   C2y C     0.5414   -2.0035
            7   C2b C    -0.8931    0.4862
            8   N1x N    -0.1759   -2.4207
            9   C6a C    -1.6138   -2.4207
            10  C6a C     1.2586   -2.4207
            11  N2b N    -0.8931    1.3172
            12  O6a O    -2.3345   -2.0035
            13  O6a O    -1.6138   -3.2483
            14  O6a O     1.2586   -3.2483
            15  O6a O     1.9793   -2.0035
            16  C1c C    -0.1793    1.7345
            17  C1b C    -0.1793    2.5552
            18  C6a C     0.5310    1.3207
            19  C1b C     0.5310    2.9655
            20  O6a O     0.5276    0.4966
            21  O6a O     1.2448    1.7379
            22  S4a S     0.5310    3.7862
            23  C1a C     1.2448    4.1966
            24  O3c O    -0.1862    4.2000
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Either
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   16  18 1 #Either
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 2
            24    6   8 1


entry: C08555
name: --- - Miraxanthin-II
formula: C13H14N2O8
kcf:
ATOM        23
            1   C2y C    -0.1828   -0.5069
            2   C1x C    -0.9034   -0.9172
            3   C2x C     0.5345   -0.9172
            4   C2b C    -0.1828    0.3241
            5   C1y C    -0.9034   -1.7483
            6   C2y C     0.5345   -1.7483
            7   C2b C    -0.9000    0.7414
            8   N1x N    -0.1828   -2.1655
            9   C6a C    -1.6207   -2.1655
            10  C6a C     1.2517   -2.1655
            11  N2b N    -0.9000    1.5724
            12  O6a O    -2.3414   -1.7483
            13  O6a O    -1.6207   -2.9931
            14  O6a O     1.2517   -2.9931
            15  O6a O     1.9724   -1.7483
            16  C1c C    -0.1897    1.9897
            17  C1b C    -0.1897    2.8103
            18  C6a C     0.5241    1.5759
            19  C6a C     0.5241    3.2207
            20  O6a O     0.5207    0.7517
            21  O6a O     1.2379    1.9931
            22  O6a O     0.5241    4.0345
            23  O6a O     1.2379    2.8103
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Either
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   16  18 1 #Either
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23    6   8 1


entry: C08556
name: --- - Miraxanthin-III
formula: C17H18N2O5
kcf:
ATOM        24
            1   C2y C     0.8138   -0.5379
            2   C1x C     0.0897   -0.9448
            3   C2x C     1.5241   -0.9586
            4   C2b C     0.8138    0.2862
            5   C1y C     0.0828   -1.7759
            6   C2y C     1.5172   -1.7862
            7   C2b C     0.1034    0.7034
            8   N1x N     0.7966   -2.1966
            9   C6a C    -0.6379   -2.1862
            10  C6a C     2.2276   -2.2103
            11  N2b N     0.0966    1.5379
            12  O6a O    -1.3483   -1.7621
            13  O6a O    -0.6483   -3.0138
            14  O6a O     2.2172   -3.0379
            15  O6a O     2.9483   -1.8000
            16  C1b C     0.5828    2.2069
            17  C1b C     0.0966    2.8759
            18  C8y C    -0.6897    2.6172
            19  C8x C    -1.4034    3.0345
            20  C8x C    -0.6897    1.7931
            21  C8x C    -2.1207    2.6172
            22  C8x C    -1.4034    1.3759
            23  C8y C    -2.1207    1.7897
            24  O1a O    -2.8414    1.3793
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Either
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    6   8 1
            25   22  23 2


entry: C08557
name: --- - Miraxanthin-V
formula: C17H18N2O6
kcf:
ATOM        25
            1   C2y C     0.9276   -0.6621
            2   C1x C     0.2034   -1.0690
            3   C2x C     1.6379   -1.0793
            4   C2b C     0.9276    0.1655
            5   C1y C     0.1966   -1.8966
            6   C2y C     1.6310   -1.9069
            7   C2b C     0.2172    0.5828
            8   N1x N     0.9103   -2.3207
            9   C6a C    -0.5241   -2.3069
            10  C6a C     2.3414   -2.3310
            11  N2b N     0.2103    1.4172
            12  O6a O    -1.2345   -1.8828
            13  O6a O    -0.5379   -3.1345
            14  O6a O     2.3310   -3.1621
            15  O6a O     3.0621   -1.9207
            16  C1b C     0.6966    2.0862
            17  C1b C     0.2103    2.7552
            18  C8y C    -0.5759    2.4966
            19  C8x C    -1.2897    2.9138
            20  C8x C    -0.5759    1.6724
            21  C8y C    -2.0069    2.4966
            22  C8x C    -1.2897    1.2552
            23  C8y C    -2.0069    1.6655
            24  O1a O    -2.7276    2.9138
            25  O1a O    -2.7276    1.2586
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Either
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   23  25 1
            25    6   8 1
            26   22  23 2


entry: C08558
name: --- - Tuberonic acid glucoside
formula: C18H28O9
kcf:
ATOM        27
            1   C1y C     3.3069    0.2724
            2   C1y C     3.3966   -0.5310
            3   C5x C     4.0517    0.6000
            4   C1b C     2.6103    0.6793
            5   C1x C     4.1862   -0.6966
            6   C1b C     2.6931   -0.9345
            7   C1x C     4.5931    0.0000
            8   O5x O     4.2207    1.3966
            9   C2b C     1.9069    0.2724
            10  C6a C     1.9966   -0.5310
            11  C2b C     0.9103    0.2759
            12  O6a O     1.1862   -0.9897
            13  O6a O     1.1379   -0.2552
            14  C1b C     0.1793    0.7517
            15  C1b C    -0.5931    0.3586
            16  O2a O    -1.3172    0.8276
            17  C1y C    -2.1310    0.4414
            18  O2x O    -2.8207    0.8414
            19  C1y C    -2.1310   -0.3586
            20  C1y C    -3.5103    0.4414
            21  C1y C    -2.8207   -0.7483
            22  O1a O    -1.4414   -0.7483
            23  C1y C    -3.5103   -0.3586
            24  C1b C    -4.1966    0.8414
            25  O1a O    -2.8172   -1.5448
            26  O1a O    -4.1966   -0.7483
            27  O1a O    -4.8862    0.4448
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    9  11 2
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   17  16 1 #Up
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1 #Down
            22   20  23 1
            23   20  24 1 #Up
            24   21  25 1 #Up
            25   23  26 1 #Down
            26   24  27 1
            27    5   7 1
            28   21  23 1


entry: C08559
name: --- - Musca-aurin-I
formula: C14H13N3O8
kcf:
ATOM        25
            1   C8y C     0.0034    2.4345
            2   C1c C     0.0034    1.6172
            3   O2x O    -0.8000    2.6034
            4   C8x C     0.4103    3.1483
            5   N2b N    -0.7069    1.2000
            6   C6a C     0.7172    1.2034
            7   N5x N    -0.8897    3.4172
            8   C8y C    -0.1414    3.7552
            9   C2b C    -0.7069    0.3690
            10  O6a O     0.7138    0.3793
            11  O6a O     1.4276    1.6207
            12  O1a O    -0.1483    4.5759
            13  C2b C     0.0103   -0.0483
            14  C2y C     0.0103   -0.8793
            15  C1x C    -0.7103   -1.2897
            16  C2x C     0.7276   -1.2897
            17  C1y C    -0.7103   -2.1207
            18  C2y C     0.7276   -2.1207
            19  N1x N     0.0103   -2.5379
            20  C6a C    -1.4276   -2.5379
            21  C6a C     1.4448   -2.5379
            22  O6a O    -2.1483   -2.1207
            23  O6a O    -1.4276   -3.3655
            24  O6a O     1.4448   -3.3655
            25  O6a O     2.1655   -2.1207
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 2
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 1
            19   17  20 1 #Down
            20   18  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   21  25 2
            25    7   8 2
            26   18  19 1


entry: C08560
name: --- - Musca-aurin-II
formula: C18H16N2O10
kcf:
ATOM        30
            1   C8y C    -0.5931    2.1069
            2   C8x C    -1.3103    2.5172
            3   C1b C     0.1931    2.3586
            4   C8x C    -0.5931    1.2793
            5   C8y C    -2.0310    2.1069
            6   C1c C     0.6724    1.6931
            7   C8y C    -1.3103    0.8586
            8   O7x O    -2.0310    1.2759
            9   C6a C    -2.7483    2.5172
            10  N2b N     0.1897    1.0207
            11  C6a C     1.4931    1.7172
            12  O7x O    -1.3172    0.0310
            13  O6a O    -3.4621    2.1103
            14  O6a O    -2.7517    3.3483
            15  C2b C     0.1966    0.1897
            16  O6a O     1.9207    1.0069
            17  O6a O     1.8931    2.4414
            18  C2b C     0.9103   -0.2276
            19  C2y C     0.9069   -1.0517
            20  C1x C     0.1828   -1.4621
            21  C2x C     1.6172   -1.4759
            22  C1y C     0.1759   -2.2897
            23  C2y C     1.6103   -2.3034
            24  N1x N     0.8931   -2.7103
            25  C6a C    -0.5448   -2.6966
            26  C6a C     2.3172   -2.7207
            27  O6a O    -1.2552   -2.2793
            28  O6a O    -0.5552   -3.5276
            29  O6a O     2.3069   -3.5517
            30  O6a O     3.0379   -2.3138
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 2
            12    9  13 1
            13    9  14 2
            14   10  15 2
            15   11  16 1
            16   11  17 2
            17   15  18 1
            18   18  19 2
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1 #Down
            25   23  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   26  30 2
            30    7   8 1
            31   23  24 1


entry: C08561
name: --- - Tuliposide A
formula: C11H18O8
kcf:
ATOM        19
            1   C1y C    -0.3759    0.2655
            2   O2x O    -1.0931    0.6759
            3   C1y C    -0.3759   -0.5690
            4   O7a O     0.3379    0.6759
            5   C1y C    -1.8138    0.2655
            6   C1y C    -1.0931   -0.9793
            7   O1a O     0.3379   -0.9793
            8   C7a C     1.0586    0.2655
            9   C1y C    -1.8138   -0.5690
            10  C1b C    -2.5310    0.6793
            11  O1a O    -1.0897   -1.8103
            12  C2c C     1.7759    0.6759
            13  O7a O     1.0552   -0.5690
            14  O1a O    -2.5310   -0.9828
            15  O1a O    -3.2483    0.2655
            16  C1b C     2.4931    0.2621
            17  C2a C     1.7759    1.5035
            18  C1b C     3.2069    0.6724
            19  O1a O     3.9207    0.2621
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   12  17 2
            17   16  18 1
            18   18  19 1
            19    6   9 1


entry: C08562
name: --- - Musca-aurin VII
formula: C15H16N4O6
kcf:
ATOM        25
            1   C2y C    -0.0345   -0.8690
            2   C1x C    -0.7586   -1.2793
            3   C2x C     0.6759   -1.2931
            4   C2b C    -0.0310   -0.0448
            5   C1y C    -0.7655   -2.1103
            6   C2y C     0.6690   -2.1207
            7   C2b C    -0.7448    0.3690
            8   N1x N    -0.0483   -2.5276
            9   C6a C    -1.4862   -2.5172
            10  C6a C     1.3793   -2.5414
            11  N2y N    -0.7517    1.2034 #+
            12  O6a O    -2.2000   -2.0966
            13  O6a O    -1.4966   -3.3448
            14  O6a O     1.3690   -3.3690
            15  O6a O     2.1000   -2.1345
            16  C2x C    -0.2655    1.8724
            17  C2x C    -1.5414    1.4621
            18  C2y C    -0.7517    2.5414
            19  N2x N    -1.5379    2.2862
            20  C1b C    -0.0345    2.9552
            21  C1c C     0.6793    2.5448
            22  C6a C     1.3966    2.9586
            23  N1a N     0.6759    1.7172
            24  O6a O     1.3931    3.7862
            25  O0  O     2.1138    2.5448 #-
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1 #Up
            23   22  24 2
            24   22  25 1
            25    6   8 1
            26   18  19 1


entry: C08563
name: --- - Muscapurpurin
formula: C18H14N2O10
kcf:
ATOM        30
            1   N2y N     0.1828    1.0310 #+
            2   C8y C    -0.6000    1.2897
            3   C1y C     0.6655    1.7000
            4   C2b C     0.1897    0.1966
            5   C8y C    -0.6000    2.1138
            6   C8y C    -1.3172    0.8690
            7   C1x C     0.1862    2.3690
            8   C6a C     1.4897    1.7000
            9   C2b C     0.9034   -0.2172
            10  C8x C    -1.3172    2.5276
            11  O7x O    -2.0379    1.2862
            12  O7x O    -1.3241    0.0379
            13  O6a O     2.0759    2.2862
            14  O0  O     1.9035    0.9862 #-
            15  C2y C     0.9000   -1.0414
            16  C8y C    -2.0379    2.1138
            17  C1x C     0.1759   -1.4552
            18  C2x C     1.6103   -1.4655
            19  C6a C    -2.7552    2.5276
            20  C1y C     0.1690   -2.2828
            21  C2y C     1.6035   -2.2966
            22  O6a O    -3.4690    2.1172
            23  O6a O    -2.7586    3.3552
            24  N1x N     0.8862   -2.7000
            25  C6a C    -0.5517   -2.6897
            26  C6a C     2.3138   -2.7138
            27  O6a O    -1.2621   -2.2724
            28  O6a O    -0.5621   -3.5172
            29  O6a O     2.3000   -3.5414
            30  O6a O     3.0310   -2.3069
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 2
            13    8  14 1
            14    9  15 2
            15   10  16 2
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   26  30 2
            30    5   7 1
            31   11  16 1
            32   21  24 1


entry: C08564
name: --- - Portulacaxanthin I
formula: C14H16N2O7
kcf:
ATOM        23
            1   N2y N    -0.5000    1.5552 #+
            2   C1y C    -0.0138    2.2241
            3   C2b C    -0.4931    0.7207
            4   C1x C    -1.2862    1.8103
            5   C1x C    -0.5000    2.8931
            6   C6a C     0.8138    2.2276
            7   C2b C     0.2207    0.3034
            8   C1y C    -1.2862    2.6345
            9   O6a O     1.2207    2.9483
            10  O0  O     1.4000    1.6379 #-
            11  C2y C     0.2172   -0.5207
            12  O1a O    -2.0035    3.0517
            13  C1x C    -0.5069   -0.9276
            14  C2x C     0.9276   -0.9414
            15  C1y C    -0.5138   -1.7586
            16  C2y C     0.9207   -1.7690
            17  N1x N     0.2034   -2.1793
            18  C6a C    -1.2345   -2.1690
            19  C6a C     1.6310   -2.1931
            20  O6a O    -1.9448   -1.7448
            21  O6a O    -1.2448   -2.9966
            22  O6a O     1.6207   -3.0207
            23  O6a O     2.3517   -1.7828
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 2
            9     6  10 1
            10    7  11 2
            11    8  12 1 #Down
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23    5   8 1
            24   16  17 1


entry: C08565
name: --- - Portulacaxanthin II
formula: C18H18N2O7
kcf:
ATOM        27
            1   C2y C     0.6241   -0.7862
            2   C1x C    -0.1000   -1.1931
            3   C2x C     1.3379   -1.2034
            4   C2b C     0.6276    0.0414
            5   C1y C    -0.1069   -2.0207
            6   C2y C     1.3310   -2.0345
            7   C2b C    -0.0828    0.4586
            8   N1x N     0.6103   -2.4448
            9   C6a C    -0.8241   -2.4310
            10  C6a C     2.0414   -2.4552
            11  N2b N    -0.0897    1.2931
            12  O6a O    -1.5345   -2.0103
            13  O6a O    -0.8379   -3.2621
            14  O6a O     2.0310   -3.2862
            15  O6a O     2.7621   -2.0448
            16  C1c C     0.3966    1.9621
            17  C1b C    -0.0897    2.6310
            18  C6a C     1.2207    1.9621
            19  C8y C    -0.8759    2.3724
            20  O6a O     1.6310    1.2483
            21  O6a O     1.6310    2.6862
            22  C8x C    -1.5931    2.7897
            23  C8x C    -0.8759    1.5483
            24  C8x C    -2.3069    2.3724
            25  C8x C    -1.5931    1.1310
            26  C8y C    -2.3069    1.5414
            27  O1a O    -3.0276    1.1345
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27    6   8 1
            28   25  26 2


entry: C08566
name: --- - Portulacaxanthin III
formula: C11H12N2O6
kcf:
ATOM        19
            1   C1y C    -0.7931   -1.0724
            2   N1x N    -0.0724   -1.4897
            3   C1x C    -0.7931   -0.2414
            4   C6a C    -1.5103   -1.4897
            5   C2y C     0.6448   -1.0724
            6   C2y C    -0.0724    0.1690
            7   O6a O    -2.2310   -1.0724
            8   O6a O    -1.5103   -2.3172
            9   C2x C     0.6448   -0.2414
            10  C6a C     1.3621   -1.4897
            11  C2b C    -0.0724    1.0000
            12  O6a O     1.3621   -2.3172
            13  O6a O     2.0828   -1.0724
            14  C2b C    -0.7897    1.4172
            15  N2b N    -0.7897    2.2483
            16  C1b C    -0.0793    2.6655
            17  C6a C     0.6345    2.2552
            18  O6a O     1.3483    2.6690
            19  O6a O     0.6310    1.4276
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    6   9 1


entry: C08567
name: --- - Prebetanin
formula: C24H26N2O16S
kcf:
ATOM        43
            1   C8y C     0.0207   -0.3724
            2   N2y N     0.7828   -0.6241 #+
            3   C8y C     0.0276    0.4310
            4   C8x C    -0.6793   -0.7655
            5   C1y C     1.2655    0.0241
            6   C2b C     0.7828   -1.4310
            7   C1x C     0.7931    0.6793
            8   C8x C    -0.6621    0.8414
            9   C8y C    -1.3690   -0.3586
            10  C6a C     2.0690    0.0276
            11  C2b C     1.4828   -1.8379
            12  C8y C    -1.3621    0.4448
            13  O1a O    -2.0690   -0.7517
            14  O6a O     2.4724   -0.6724
            15  O6a O     2.4724    0.7276
            16  C2y C     1.4828   -2.6483
            17  O2a O    -2.0517    0.8586
            18  C1x C     0.7828   -3.0483
            19  C2x C     2.1793   -3.0483
            20  C1y C    -2.0483    1.6621
            21  C1y C     0.7828   -3.8552
            22  C2y C     2.1793   -3.8552
            23  O2x O    -1.3552    2.0655
            24  C1y C    -2.7517    2.0655
            25  N1x N     1.4828   -4.2621
            26  C6a C     0.0828   -4.2621
            27  C6a C     2.8793   -4.2621
            28  C1y C    -1.3552    2.8724
            29  C1y C    -2.7517    2.8690
            30  O1a O    -3.4517    1.6586
            31  O6a O    -0.6172   -3.8552
            32  O6a O     0.0828   -5.0690
            33  O6a O     2.8793   -5.0690
            34  O6a O     3.5793   -3.8552
            35  C1y C    -2.0517    3.2759
            36  C1b C    -0.6552    3.2759
            37  O1a O    -3.4517    3.2724
            38  O1a O    -2.0517    4.0793
            39  O2a O    -0.6586    4.0862
            40  S4a S     0.0310    4.4862
            41  O3c O     0.6000    5.0586
            42  O3c O    -0.5379    5.0586
            43  O0  O     0.7276    4.0862 #-
BOND        46
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 2
            16   12  17 1
            17   16  18 1
            18   16  19 1
            19   20  17 1 #Up
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   28  35 1
            35   28  36 1 #Up
            36   29  37 1 #Up
            37   35  38 1 #Down
            38   36  39 1
            39   39  40 1
            40   40  41 2
            41   40  42 2
            42   40  43 1
            43    5   7 1
            44    9  12 1
            45   22  25 1
            46   29  35 1


entry: C08568
name: --- - Vulgaxanthin-I
formula: C14H17N3O7
kcf:
ATOM        24
            1   C2y C    -0.1759   -0.7621
            2   C1x C    -0.8966   -1.1724
            3   C2x C     0.5414   -1.1724
            4   C2b C    -0.1759    0.0690
            5   C1y C    -0.8966   -2.0035
            6   C2y C     0.5414   -2.0035
            7   C2b C    -0.8931    0.4862
            8   N1x N    -0.1759   -2.4207
            9   C6a C    -1.6138   -2.4207
            10  C6a C     1.2586   -2.4207
            11  N2b N    -0.8931    1.3172
            12  O6a O    -2.3345   -2.0035
            13  O6a O    -1.6138   -3.2483
            14  O6a O     1.2586   -3.2483
            15  O6a O     1.9793   -2.0035
            16  C1c C    -0.1793    1.7345
            17  C1b C    -0.1793    2.5552
            18  C6a C     0.5310    1.3207
            19  C1b C     0.5310    2.9655
            20  O6a O     0.5276    0.4966
            21  O6a O     1.2448    1.7379
            22  C5a C     0.5310    3.7897
            23  N1a N     1.2448    4.2000
            24  O5a O    -0.1862    4.2000
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 2
            24    6   8 1


entry: C08569
name: --- - Vulgaxanthin-II
formula: C14H16N2O8
kcf:
ATOM        24
            1   C2y C    -0.1759   -0.7621
            2   C1x C    -0.8966   -1.1724
            3   C2x C     0.5414   -1.1724
            4   C2b C    -0.1759    0.0690
            5   C1y C    -0.8966   -2.0035
            6   C2y C     0.5414   -2.0035
            7   C2b C    -0.8931    0.4862
            8   N1x N    -0.1759   -2.4207
            9   C6a C    -1.6138   -2.4207
            10  C6a C     1.2586   -2.4207
            11  N2b N    -0.8931    1.3172
            12  O6a O    -2.3345   -2.0035
            13  O6a O    -1.6138   -3.2483
            14  O6a O     1.2586   -3.2483
            15  O6a O     1.9793   -2.0035
            16  C1c C    -0.1793    1.7345
            17  C1b C    -0.1793    2.5552
            18  C6a C     0.5310    1.3207
            19  C1b C     0.5310    2.9655
            20  O6a O     0.5276    0.4966
            21  O6a O     1.2448    1.7379
            22  C6a C     0.5310    3.7897
            23  O6a O     1.2448    4.2000
            24  O6a O    -0.1862    4.2000
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 2
            24    6   8 1


entry: C08570
name: --- - Tuliposide B
formula: C11H18O9
kcf:
ATOM        20
            1   C1y C    -0.5172    0.2897
            2   O2x O    -1.2172    0.6966
            3   C1y C    -0.5172   -0.5276
            4   O7a O     0.1931    0.6966
            5   C1y C    -1.9310    0.2897
            6   C1y C    -1.2172   -0.9414
            7   O1a O     0.1931   -0.9379
            8   C7a C     0.9172    0.2828
            9   C1y C    -1.9310   -0.5276
            10  C1b C    -2.6345    0.6966
            11  O1a O    -1.2138   -1.7586
            12  C2c C     1.6414    0.7000
            13  O7a O     0.9172   -0.5552
            14  O1a O    -2.6345   -0.9414
            15  O1a O    -3.3448    0.2897
            16  C1c C     2.3690    0.2828
            17  C2a C     1.6414    1.5379
            18  C1b C     3.0931    0.7000
            19  O1a O     2.3724   -0.5552
            20  O1a O     3.8207    0.2862
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   12  17 2
            17   16  18 1
            18   16  19 1 #Either
            19   18  20 1
            20    6   9 1


entry: C08571
name: --- - gamma-Undecalactone - 2(3H)-Furanone, 5-heptyldihydro-
formula: C11H20O2
kcf:
ATOM        13
            1   C1y C     1.0828   -0.0448
            2   O7x O     1.7586    0.4483
            3   C1x C     1.3448   -0.8379
            4   C1b C     0.4483    0.3379
            5   C7x C     2.4379   -0.0448
            6   C1x C     2.1759   -0.8379
            7   C1b C    -0.2759   -0.0793
            8   O7x O     3.2310    0.2103
            9   C1b C    -0.9966    0.3379
            10  C1b C    -1.7172   -0.0793
            11  C1b C    -2.4414    0.3379
            12  C1b C    -3.1621   -0.0793
            13  C1a C    -3.8862    0.3379
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    5   6 1


entry: C08572
name: --- - Uvaricin
formula: C39H68O7
kcf:
ATOM        46
            1   C1y C    -1.3379   -0.0966
            2   C1y C    -0.9034   -0.1000
            3   O2x O    -1.6862    0.1552
            4   C1x C    -1.4724   -0.5103
            5   O2x O    -0.5552    0.1552
            6   C1x C    -0.7690   -0.5103
            7   C1y C    -2.0379   -0.0966
            8   C1x C    -1.9035   -0.5103
            9   C1y C    -0.2034   -0.1000
            10  C1x C    -0.3379   -0.5103
            11  C1c C    -2.4103    0.1172
            12  C1c C     0.1690    0.1138
            13  C1b C    -2.7828   -0.0966
            14  O7a O    -2.4103    0.5483
            15  C1b C     0.5448   -0.1000
            16  O1a O     0.1690    0.5448
            17  C1b C    -3.1586    0.1172
            18  C7a C    -2.7828    0.7655
            19  C1b C     0.9172    0.1138
            20  C1b C    -3.5310   -0.0966
            21  C1a C    -2.7828    1.1966
            22  O7a O    -3.1586    0.5483
            23  C1b C     1.2897   -0.1000
            24  C1b C    -3.9034    0.1172
            25  C1b C     1.6621    0.1138
            26  C1b C    -4.2759   -0.0966
            27  C1b C     2.0345   -0.1000
            28  C1b C    -4.6483    0.1172
            29  C1b C     2.4069    0.1138
            30  C1b C    -5.0241   -0.0966
            31  C1b C     2.7828   -0.1000
            32  C1b C    -5.3965    0.1172
            33  C1b C     3.1552    0.1138
            34  C1b C    -5.7690   -0.0966
            35  C1b C     3.5310   -0.1000
            36  C1a C    -6.1448    0.1172
            37  C1b C     3.9034    0.1138
            38  C1b C     4.2759   -0.1000
            39  C1b C     4.6483    0.1138
            40  C2y C     5.0207   -0.1000
            41  C7x C     5.1552   -0.5103
            42  C2x C     5.3724    0.1552
            43  O7x O     5.5862   -0.5103
            44  O7x O     4.9034   -0.8586
            45  C1y C     5.7207   -0.1000
            46  C1a C     6.1310    0.0310
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   12  16 1 #Down
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   20  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1 #Down
            46    7   8 1
            47    9  10 1
            48   43  45 1


entry: C08573
name: --- - Abyssinone VI
formula: C25H28O4
kcf:
ATOM        29
            1   C8y C     1.4103   -0.1276
            2   C8y C     1.4103    0.7000
            3   C8x C     0.6931   -0.5414
            4   C1b C     2.1276   -0.5414
            5   C8y C     0.6931    1.1172
            6   O1a O     2.1276    1.1172
            7   C8y C    -0.0276   -0.1276
            8   C2b C     2.8414   -0.1276
            9   C8x C    -0.0276    0.7000
            10  C1b C     0.6931    1.9448
            11  C2b C    -0.7448   -0.5414
            12  C2c C     3.5621   -0.5414
            13  C2b C     1.4138    2.3586
            14  C2b C    -0.7448   -1.3724
            15  C1a C     4.2793   -0.1276
            16  C1a C     3.5621   -1.3690
            17  C2c C     1.4138    3.1862
            18  C5a C    -1.4621   -1.7897
            19  C1a C     2.1345    3.6034
            20  C1a C     0.6966    3.6034
            21  C8y C    -2.1828   -1.3724
            22  O5a O    -1.4621   -2.6172
            23  C8y C    -2.8931   -1.7897
            24  C8x C    -2.1793   -0.5448
            25  C8x C    -3.6103   -1.3724
            26  O1a O    -2.8897   -2.6207
            27  C8x C    -2.8931   -0.1310
            28  C8y C    -3.6138   -0.5448
            29  O1a O    -4.3310   -0.1310
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   21  23 1
            23   21  24 2
            24   23  25 2
            25   23  26 1
            26   24  27 1
            27   25  28 1
            28   28  29 1
            29    7   9 2
            30   27  28 2


entry: C08574
name: --- - Apigeninidin
formula: C15H11O4
kcf:
ATOM        19
            1   C8y C    -0.9828   -0.0379
            2   C8y C    -0.9862   -0.8690
            3   O2x O    -0.2621    0.3759 #+
            4   C8x C    -1.7000    0.3793
            5   C8x C    -0.2690   -1.2828
            6   C8y C    -1.7000   -1.2793
            7   C8y C     0.4517   -0.0448
            8   C8y C    -2.4172   -0.0379
            9   C8x C     0.4483   -0.8724
            10  C8x C    -2.4172   -0.8690
            11  O1a O    -1.6965   -2.1103
            12  C8y C     1.1724    0.3690
            13  O1a O    -3.1379    0.3793
            14  C8x C     1.8862   -0.0517
            15  C8x C     1.1724    1.1966
            16  C8x C     2.6069    0.3621
            17  C8x C     1.8931    1.6069
            18  C8y C     2.6103    1.1897
            19  O1a O     3.3310    1.6000
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    7   9 1
            20    8  10 1
            21   17  18 1


entry: C08575
name: --- - Aurantinidin
formula: C15H11O6
kcf:
ATOM        21
            1   C8y C    -0.8931   -0.7448
            2   C8y C    -0.8897    0.0828
            3   C8y C    -1.6035   -1.1586
            4   C8x C    -0.1759   -1.1621
            5   O2x O    -0.1690    0.4966 #+
            6   C8x C    -1.6035    0.5000
            7   C8y C    -2.3241   -0.7448
            8   O1a O    -1.6035   -1.9862
            9   C8y C     0.5414   -0.7517
            10  C8y C     0.5448    0.0793
            11  C8y C    -2.3241    0.0828
            12  O1a O    -3.0379   -1.1586
            13  O1a O     1.2552   -1.1655
            14  C8y C     1.2655    0.4931
            15  O1a O    -3.0448    0.5000
            16  C8x C     1.9793    0.0690
            17  C8x C     1.2655    1.3172
            18  C8x C     2.7000    0.4828
            19  C8x C     1.9862    1.7276
            20  C8y C     2.7034    1.3138
            21  O1a O     3.4241    1.7207
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    7  11 1
            22    9  10 1
            23   19  20 1


entry: C08576
name: --- - Aureusidin
formula: C15H10O6
kcf:
ATOM        21
            1   C8y C    -1.3759   -0.4448
            2   C8y C    -1.3828    0.3793
            3   C5x C    -0.5897   -0.6966
            4   C8y C    -2.0966   -0.8655
            5   O2x O    -0.6000    0.6414
            6   C8x C    -2.0966    0.7931
            7   C2y C    -0.1069   -0.0241
            8   O5x O    -0.3207   -1.4828
            9   C8x C    -2.8138   -0.4483
            10  O1a O    -2.0966   -1.6965
            11  C8y C    -2.8138    0.3793
            12  C2b C     0.6103   -0.4345
            13  O1a O    -3.5310    0.7931
            14  C8y C     1.3310   -0.0241
            15  C8x C     2.0448   -0.4414
            16  C8x C     1.3241    0.8034
            17  C8y C     2.7586   -0.0276
            18  C8x C     2.0448    1.2172
            19  C8y C     2.7586    0.8034
            20  O1a O     3.4759   -0.4414
            21  O1a O     3.4759    1.2172
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    6  11 2
            11    7  12 2
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   19  21 1
            21    5   7 1
            22    9  11 1
            23   18  19 2


entry: C08577
name: --- - Bracteatin
formula: C15H10O7
kcf:
ATOM        22
            1   C8y C    -1.4724    0.2931
            2   C8y C    -1.4759   -0.5345
            3   O2x O    -0.6828    0.5483
            4   C8x C    -2.1897    0.7103
            5   C5x C    -0.6931   -0.7931
            6   C8y C    -2.1897   -0.9483
            7   C2y C    -0.2000   -0.1241
            8   C8y C    -2.9035    0.2931
            9   O5x O    -0.4379   -1.5828
            10  C8x C    -2.9035   -0.5345
            11  O1a O    -2.1862   -1.7759
            12  C2b C     0.5207   -0.5414
            13  O1a O    -3.6241    0.7103
            14  C8y C     1.2379   -0.1241
            15  C8x C     1.9517   -0.5379
            16  C8x C     1.2345    0.7069
            17  C8y C     2.6655   -0.1241
            18  C8y C     1.9517    1.1207
            19  C8y C     2.6655    0.7069
            20  O1a O     3.3862   -0.5379
            21  O1a O     1.9517    1.9483
            22  O1a O     3.3862    1.1207
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     4   8 2
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22    5   7 1
            23    8  10 1
            24   18  19 1


entry: C08578
name: --- - Butein
formula: C15H12O5
kcf:
ATOM        20
            1   C8y C    -1.1448   -0.7483
            2   C8y C    -1.8621   -1.1586
            3   C5a C    -0.4276   -1.1586
            4   C8x C    -1.1448    0.0828
            5   C8x C    -2.5828   -0.7483
            6   O1a O    -1.8621   -1.9897
            7   C2b C     0.2862   -0.7448
            8   O5a O    -0.4276   -1.9897
            9   C8x C    -1.8621    0.4966
            10  C8y C    -2.5828    0.0828
            11  C2b C     0.2862    0.0828
            12  O1a O    -3.3000    0.5000
            13  C8y C     1.0035    0.5000
            14  C8x C     1.7172    0.0828
            15  C8x C     1.0000    1.3276
            16  C8y C     2.4379    0.5000
            17  C8x C     1.7172    1.7414
            18  C8y C     2.4379    1.3276
            19  O1a O     3.1552    0.0828
            20  O1a O     3.1552    1.7414
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    7  11 2
            11   10  12 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   16  19 1
            19   18  20 1
            20    9  10 1
            21   17  18 1


entry: C08579
name: --- - Antheraxanthin
formula: C40H56O3
kcf:
ATOM        43
            1   C1z C    -4.5621   -0.1448
            2   C1z C    -4.5621   -0.7138
            3   O2x O    -4.0793   -0.4276
            4   C1z C    -5.0586    0.1379
            5   C2b C    -4.0793    0.1379
            6   C1x C    -5.0586   -1.0000
            7   C1a C    -4.0793   -1.0000
            8   C1x C    -5.5517   -0.1448
            9   C1a C    -5.3483    0.6310
            10  C1a C    -4.7793    0.6310
            11  C2b C    -3.5862   -0.1414
            12  C1y C    -5.5517   -0.7138
            13  C2c C    -3.0966    0.1414
            14  O1a O    -6.0379   -0.9966
            15  C2b C    -2.6034   -0.1414
            16  C1a C    -3.1000    0.7103
            17  C2b C    -2.1103    0.1414
            18  C2b C    -1.6207   -0.1345
            19  C2c C    -1.1310    0.1483
            20  C2b C    -0.6379   -0.1310
            21  C1a C    -1.1310    0.7172
            22  C2b C    -0.1483    0.1517
            23  C2b C     0.3414   -0.1276
            24  C2b C     0.8310    0.1552
            25  C2c C     1.3241   -0.1276
            26  C2b C     1.8138    0.1552
            27  C1a C     1.3207   -0.6931
            28  C2b C     2.3069   -0.1241
            29  C2b C     2.7966    0.1586
            30  C2c C     3.2931   -0.1207
            31  C2b C     3.7828    0.1621
            32  C1a C     3.2862   -0.6897
            33  C2b C     4.2724   -0.1172
            34  C2y C     4.7621    0.1655
            35  C1z C     5.2517   -0.1172
            36  C2y C     4.7655    0.7310
            37  C1x C     5.7448    0.1655
            38  C1a C     5.5345   -0.6103
            39  C1a C     4.9690   -0.6103
            40  C1x C     5.2517    1.0172
            41  C1a C     4.2724    1.0172
            42  C1y C     5.7448    0.7310
            43  O1a O     6.2379    1.0207
BOND        45
            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 #Up
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 1 #Up
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36   35  37 1
            37   35  38 1
            38   35  39 1
            39   36  40 1
            40   36  41 1
            41   37  42 1
            42   42  43 1 #Up
            43    2   3 1 #Down
            44    8  12 1
            45   40  42 1


entry: C08580
name: --- - Astaxanthin
formula: C40H52O4
kcf:
ATOM        44
            1   C2y C    -4.6690   -0.1241
            2   C1z C    -5.1552    0.1586
            3   C2y C    -4.6690   -0.6931
            4   C2b C    -4.1759    0.1552
            5   C1x C    -5.6517   -0.1241
            6   C1a C    -5.4483    0.6517
            7   C1a C    -4.8793    0.6517
            8   C5x C    -5.1552   -0.9793
            9   C1a C    -4.1759   -0.9793
            10  C2b C    -3.6862   -0.1276
            11  C1y C    -5.6517   -0.6931
            12  O5x O    -5.1552   -1.5483
            13  C2c C    -3.1966    0.1517
            14  O1a O    -6.1379   -0.9759
            15  C2b C    -2.7034   -0.1310
            16  C1a C    -3.1966    0.7207
            17  C2b C    -2.2172    0.1483
            18  C2b C    -1.7207   -0.1345
            19  C2c C    -1.2310    0.1448
            20  C2b C    -0.7379   -0.1379
            21  C1a C    -1.2276    0.7138
            22  C2b C    -0.2483    0.1414
            23  C2b C     0.2414   -0.1414
            24  C2b C     0.7310    0.1414
            25  C2c C     1.2241   -0.1414
            26  C2b C     1.7138    0.1379
            27  C1a C     1.2207   -0.7103
            28  C2b C     2.2069   -0.1448
            29  C2b C     2.7000    0.1345
            30  C2c C     3.1931   -0.1483
            31  C2b C     3.6828    0.1310
            32  C1a C     3.1862   -0.7207
            33  C2b C     4.1724   -0.1517
            34  C2y C     4.6621    0.1276
            35  C1z C     5.1517   -0.1552
            36  C2y C     4.6621    0.6966
            37  C1x C     5.6448    0.1276
            38  C1a C     5.4345   -0.6448
            39  C1a C     5.0034   -0.7034
            40  C5x C     5.1517    0.9793
            41  C1a C     4.1724    0.9828
            42  C1y C     5.6448    0.6931
            43  O5x O     5.1517    1.5483
            44  O1a O     6.1379    0.9862
BOND        45
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            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    8  12 2
            12   10  13 1
            13   11  14 1 #Up
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36   35  37 1
            37   35  38 1
            38   35  39 1
            39   36  40 1
            40   36  41 1
            41   37  42 1
            42   40  43 2
            43   42  44 1 #Up
            44    8  11 1
            45   40  42 1


entry: C08581
name: --- - Azafrin
formula: C27H38O4
kcf:
ATOM        31
            1   C1z C    -3.6448   -0.1586
            2   C1z C    -4.3276    0.2379
            3   C1z C    -3.6448   -0.9483
            4   C2b C    -2.9690    0.2414
            5   O1a O    -3.6517    0.6310
            6   C1x C    -5.0138   -0.1586
            7   C1a C    -3.8483    1.2828
            8   C1a C    -4.8862    1.2828
            9   C1x C    -4.3276   -1.3414
            10  C1a C    -2.9690   -1.3414
            11  O1a O    -3.6517   -1.7379
            12  C2b C    -2.2862   -0.1483
            13  C1x C    -5.0138   -0.9483
            14  C2c C    -1.6035    0.2483
            15  C2b C    -0.9207   -0.1448
            16  C1a C    -1.6069    1.0345
            17  C2b C    -0.2414    0.2517
            18  C2b C     0.4414   -0.1414
            19  C2c C     1.1241    0.2552
            20  C2b C     1.8069   -0.1379
            21  C1a C     1.1207    1.0448
            22  C2b C     2.4897    0.2586
            23  C2b C     3.1690   -0.1345
            24  C2b C     3.8517    0.2621
            25  C2c C     4.5345   -0.1310
            26  C2b C     5.2172    0.2690
            27  C1a C     4.5345   -0.9172
            28  C2b C     5.9000   -0.1241
            29  C6a C     6.5793    0.2724
            30  O6a O     6.5759    1.0621
            31  O6a O     7.2621   -0.1207
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    3  11 1 #Down
            11    4  12 2
            12    6  13 1
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 1
            30   29  31 2
            31    9  13 1


entry: C08582
name: --- - Bixin - Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate
formula: C25H30O4
kcf:
ATOM        29
            1   C2c C     3.9586    0.1828
            2   C2b C     3.9586   -0.5276
            3   C2b C     3.3448    0.5379
            4   C1a C     4.5759    0.5379
            5   C2b C     4.5759   -0.8793
            6   C2b C     2.7310    0.1828
            7   C7a C     4.5759   -1.5862
            8   C2b C     2.1172    0.5379
            9   O7a O     5.1897   -1.9379
            10  O7a O     3.9586   -1.9414
            11  C2c C     1.5035    0.1828
            12  C1a C     5.8000   -1.5828
            13  C2b C     0.8862    0.5379
            14  C1a C     1.5035   -0.5276
            15  C2b C     0.2793    0.1828
            16  C2b C    -0.3379    0.5379
            17  C2b C    -0.9517    0.1828
            18  C2c C    -1.5690    0.5379
            19  C2b C    -2.1793    0.1828
            20  C1a C    -1.5690    1.2483
            21  C2b C    -2.7966    0.5379
            22  C2b C    -3.4103    0.1828
            23  C2c C    -4.0276    0.5379
            24  C2b C    -4.6345    0.1828
            25  C1a C    -4.0276    1.2483
            26  C2b C    -5.2483    0.5379
            27  C6a C    -5.8655    0.1828
            28  O6a O    -5.8655   -0.5276
            29  O6a O    -6.4759    0.5379
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 2
            13   11  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   19  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 2
            26   26  27 1
            27   27  28 1
            28   27  29 2


entry: C08583
name: --- - Canthaxanthin
formula: C40H52O2
kcf:
ATOM        42
            1   C2y C     5.0690    0.1690
            2   C1z C     5.6035   -0.1379
            3   C2y C     5.0690    0.7828
            4   C2b C     4.5345   -0.1379
            5   C1x C     6.1379    0.1655
            6   C1a C     5.2897   -0.6724
            7   C1a C     5.9069   -0.6724
            8   C5x C     5.6035    1.0931
            9   C1a C     4.5345    1.0966
            10  C2b C     4.0000    0.1655
            11  C1x C     6.1379    0.7828
            12  O5x O     5.6069    1.7103
            13  C2c C     3.4690   -0.1414
            14  C2b C     2.9345    0.1621
            15  C1a C     3.4655   -0.7621
            16  C2b C     2.4035   -0.1448
            17  C2b C     1.8690    0.1586
            18  C2c C     1.3345   -0.1483
            19  C2b C     0.8000    0.1552
            20  C1a C     1.3310   -0.7655
            21  C2b C     0.2655   -0.1517
            22  C2b C    -0.2690    0.1517
            23  C2b C    -0.8000   -0.1552
            24  C2c C    -1.3345    0.1483
            25  C2b C    -1.8690   -0.1586
            26  C1a C    -1.3379    0.7655
            27  C2b C    -2.4000    0.1448
            28  C2b C    -2.9345   -0.1621
            29  C2c C    -3.4690    0.1414
            30  C2b C    -4.0034   -0.1655
            31  C1a C    -3.4724    0.7621
            32  C2b C    -4.5345    0.1414
            33  C2y C    -5.0655   -0.1690
            34  C1z C    -5.6000    0.1414
            35  C2y C    -5.0655   -0.7862
            36  C1x C    -6.1379   -0.1690
            37  C1a C    -5.9172    0.6759
            38  C1a C    -5.3000    0.6759
            39  C5x C    -5.6000   -1.0966
            40  C1a C    -4.5310   -1.0966
            41  C1x C    -6.1379   -0.7862
            42  O5x O    -5.6000   -1.7138
BOND        43
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            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    8  12 2
            12   10  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41   39  42 2
            42    8  11 1
            43   39  41 1


entry: C08584
name: --- - Capsanthin
formula: C40H56O3
kcf:
ATOM        43
            1   C1z C     4.7862    0.5552
            2   C1z C     5.3655    0.5552
            3   C1x C     4.6069    1.1069
            4   C5a C     4.6345   -0.0034
            5   C1a C     4.2069    0.5621
            6   C1x C     5.5448    1.1069
            7   C1a C     5.5138   -0.0034
            8   C1a C     5.9241    0.4069
            9   C1y C     5.0759    1.4483
            10  C2b C     4.1379   -0.2897
            11  O5a O     5.1345   -0.2931
            12  O1a O     5.0690    2.0276
            13  C2b C     3.6379   -0.0034
            14  C2c C     3.1379   -0.2862
            15  C2b C     2.6414    0.0000
            16  C1a C     3.1379   -0.8655
            17  C2b C     2.1414   -0.2828
            18  C2b C     1.6414    0.0034
            19  C2c C     1.1414   -0.2793
            20  C2b C     0.6414    0.0069
            21  C1a C     1.1379   -0.8586
            22  C2b C     0.1448   -0.2793
            23  C2b C    -0.3552    0.0103
            24  C2b C    -0.8552   -0.2759
            25  C2c C    -1.3552    0.0138
            26  C2b C    -1.8552   -0.2724
            27  C1a C    -1.3552    0.5897
            28  C2b C    -2.3552    0.0172
            29  C2b C    -2.8552   -0.2690
            30  C2c C    -3.3552    0.0172
            31  C2b C    -3.8517   -0.2655
            32  C1a C    -3.3517    0.5966
            33  C2b C    -4.3517    0.0207
            34  C2y C    -4.8483   -0.2621
            35  C1z C    -5.3483    0.0241
            36  C2y C    -4.8483   -0.8414
            37  C1x C    -5.8517   -0.2621
            38  C1a C    -5.0655    0.5276
            39  C1a C    -5.6448    0.5276
            40  C1x C    -5.3483   -1.1310
            41  C1a C    -4.3517   -1.1310
            42  C1y C    -5.8517   -0.8414
            43  O1a O    -6.3517   -1.1276
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    9  12 1 #Up
            12   10  13 2
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36   35  37 1
            37   35  38 1
            38   35  39 1
            39   36  40 1
            40   36  41 1
            41   37  42 1
            42   42  43 1 #Up
            43    6   9 1
            44   40  42 1


entry: C08585
name: --- - Capsorubin
formula: C40H56O4
kcf:
ATOM        44
            1   C1z C     4.9483    0.6931
            2   C1x C     4.7690    1.2414
            3   C1z C     5.5241    0.6931
            4   C5a C     4.7966    0.1276
            5   C1a C     4.3655    0.6931
            6   C1y C     5.2379    1.5828
            7   C1x C     5.7069    1.2414
            8   C1a C     5.6759    0.1345
            9   C1a C     6.1069    0.6966
            10  C2b C     4.2966   -0.1586
            11  O5a O     5.3000   -0.1586
            12  O1a O     5.2310    2.1655
            13  C2b C     3.7931    0.1276
            14  C2c C     3.2897   -0.1586
            15  C2b C     2.7897    0.1276
            16  C1a C     3.2862   -0.7414
            17  C2b C     2.2897   -0.1586
            18  C2b C     1.7862    0.1276
            19  C2c C     1.2862   -0.1586
            20  C2b C     0.7828    0.1276
            21  C1a C     1.2828   -0.7414
            22  C2b C     0.2793   -0.1586
            23  C2b C    -0.2241    0.1276
            24  C2b C    -0.7241   -0.1586
            25  C2c C    -1.2241    0.1276
            26  C2b C    -1.7276   -0.1586
            27  C1a C    -1.2276    0.7103
            28  C2b C    -2.2276    0.1276
            29  C2b C    -2.7310   -0.1586
            30  C2c C    -3.2345    0.1276
            31  C2b C    -3.7345   -0.1586
            32  C1a C    -3.2345    0.7103
            33  C2b C    -4.2379    0.1276
            34  C5a C    -4.7379   -0.1586
            35  C1z C    -5.0241   -0.6690
            36  O5a O    -5.2414    0.1276
            37  C1x C    -4.8552   -1.2241
            38  C1z C    -5.6069   -0.6586
            39  C1a C    -4.4448   -0.6655
            40  C1y C    -5.3276   -1.5621
            41  C1x C    -5.7931   -1.2103
            42  C1a C    -6.1690   -0.5069
            43  C1a C    -5.7586   -0.0966
            44  O1a O    -5.3310   -2.1414
BOND        45
            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     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 1 #Up
            12   10  13 2
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33   33  34 1
            34   35  34 1 #Down
            35   34  36 2
            36   35  37 1
            37   35  38 1
            38   35  39 1 #Up
            39   37  40 1
            40   38  41 1
            41   38  42 1
            42   38  43 1
            43   40  44 1 #Up
            44    6   7 1
            45   40  41 1


entry: C08586
name: --- - delta-Carotene
formula: C40H56
kcf:
ATOM        40
            1   C1y C    -4.5448   -0.0379
            2   C1z C    -5.0000    0.2276
            3   C2y C    -4.5448   -0.5655
            4   C2b C    -4.0897    0.2276
            5   C1x C    -5.4586   -0.0379
            6   C1a C    -5.2690    0.6828
            7   C1a C    -4.7448    0.6828
            8   C2x C    -5.0000   -0.8276
            9   C1a C    -4.0931   -0.8276
            10  C2b C    -3.6379   -0.0379
            11  C1x C    -5.4586   -0.5655
            12  C2c C    -3.1828    0.2241
            13  C2b C    -2.7276   -0.0414
            14  C1a C    -3.1828    0.7517
            15  C2b C    -2.2724    0.2207
            16  C2b C    -1.8172   -0.0448
            17  C2c C    -1.3621    0.2172
            18  C2b C    -0.9069   -0.0448
            19  C1a C    -1.3621    0.7448
            20  C2b C    -0.4517    0.2172
            21  C2b C     0.0000   -0.0483
            22  C2b C     0.4552    0.2138
            23  C2c C     0.9103   -0.0517
            24  C2b C     1.3655    0.2103
            25  C1a C     0.9069   -0.5759
            26  C2b C     1.8207   -0.0552
            27  C2b C     2.2759    0.2069
            28  C2c C     2.7276   -0.0552
            29  C2b C     3.1828    0.2069
            30  C1a C     2.7276   -0.5828
            31  C2b C     3.6379   -0.0586
            32  C2b C     4.0897    0.2034
            33  C2c C     4.5448   -0.0621
            34  C1b C     5.0000    0.2000
            35  C1a C     4.5448   -0.5897
            36  C1b C     5.4552   -0.0655
            37  C2b C     5.9103    0.1966
            38  C2c C     6.3655   -0.0655
            39  C1a C     6.8172    0.1966
            40  C1a C     6.3655   -0.5931
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
            30   29  31 2
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   38  40 1
            40    8  11 1


entry: C08587
name: --- - beta-Carotene 5,6-epoxide
formula: C40H56O
kcf:
ATOM        41
            1   C1z C    -4.9621   -0.1414
            2   C1z C    -4.9621   -0.7621
            3   O2x O    -4.4276   -0.4483
            4   C1z C    -5.4966    0.1655
            5   C2b C    -4.4310    0.1655
            6   C1x C    -5.4966   -1.0724
            7   C1a C    -4.4310   -1.0724
            8   C1x C    -6.0345   -0.1414
            9   C1a C    -5.1966    0.7034
            10  C1a C    -5.6621    0.7655
            11  C2b C    -3.9000   -0.1414
            12  C1x C    -6.0345   -0.7586
            13  C2c C    -3.3655    0.1655
            14  C2b C    -2.8310   -0.1414
            15  C1a C    -3.3655    0.7828
            16  C2b C    -2.3000    0.1655
            17  C2b C    -1.7655   -0.1414
            18  C2c C    -1.2310    0.1655
            19  C2b C    -0.6966   -0.1414
            20  C1a C    -1.2310    0.7828
            21  C2b C    -0.1655    0.1655
            22  C2b C     0.3690   -0.1414
            23  C2b C     0.9034    0.1655
            24  C2c C     1.4379   -0.1414
            25  C2b C     1.9724    0.1655
            26  C1a C     1.4379   -0.7586
            27  C2b C     2.5035   -0.1414
            28  C2b C     3.0379    0.1655
            29  C2c C     3.5724   -0.1414
            30  C2b C     4.1034    0.1655
            31  C1a C     3.5724   -0.7586
            32  C2b C     4.6379   -0.1414
            33  C2y C     5.1724    0.1655
            34  C1z C     5.7069   -0.1414
            35  C2y C     5.1724    0.7828
            36  C1x C     6.2414    0.1621
            37  C1a C     6.0103   -0.6759
            38  C1a C     5.5448   -0.7379
            39  C1x C     5.7069    1.0897
            40  C1a C     4.6379    1.0931
            41  C1x C     6.2414    0.7793
BOND        43
            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     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41    2   3 1
            42    8  12 1
            43   39  41 1


entry: C08588
name: --- - Crocetin
formula: C20H24O4
kcf:
ATOM        24
            1   C2b C     3.9172    0.2069
            2   C2c C     4.6310   -0.2069
            3   C2b C     3.2069   -0.2069
            4   C6a C     5.3448    0.2069
            5   C1a C     4.6310   -1.0310
            6   C2b C     2.4931    0.2069
            7   O6a O     5.3448    1.0310
            8   O6a O     6.0552   -0.2069
            9   C2c C     1.7828   -0.2069
            10  C2b C     1.0690    0.2069
            11  C1a C     1.7828   -1.0310
            12  C2b C     0.3552   -0.2069
            13  C2b C    -0.3552    0.2069
            14  C2b C    -1.0690   -0.2069
            15  C2c C    -1.7828    0.2069
            16  C2b C    -2.4931   -0.2069
            17  C1a C    -1.7828    1.0310
            18  C2b C    -3.2069    0.2069
            19  C2b C    -3.9172   -0.2069
            20  C2c C    -4.6310    0.2069
            21  C6a C    -5.3448   -0.2069
            22  C1a C    -4.6310    1.0310
            23  O6a O    -5.3448   -1.0310
            24  O6a O    -6.0552    0.2069
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 2
            10    9  11 1
            11   10  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   15  17 1
            17   16  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2


entry: C08589
name: --- - Crocin - Saffron
formula: C44H64O24
comment: Crocin: major constituent of Gardenia fruit
kcf:
ATOM        68
            1   C1y C     3.7345    0.7241
            2   O2x O     3.3828    0.5138
            3   C1b C     4.0931    0.5207
            4   C1y C     3.7310    1.1345
            5   C1y C     3.0241    0.7172
            6   O2a O     4.4034    0.7897
            7   C1y C     3.3793    1.3379
            8   O1a O     4.0862    1.3414
            9   C1y C     3.0207    1.1276
            10  O7a O     2.6724    0.5103
            11  C1y C     4.7552    1.0000
            12  O1a O     3.3759    1.7483
            13  O1a O     2.6655    1.3310
            14  C7a C     2.6759    0.1000
            15  O2x O     5.1172    0.7966
            16  C1y C     4.7517    1.4103
            17  C2c C     2.3241   -0.1069
            18  O7a O     3.0345   -0.1069
            19  C1y C     5.4690    1.0069
            20  C1y C     5.1103    1.6172
            21  O1a O     4.4000    1.6138
            22  C2b C     1.9655    0.1000
            23  C1a C     2.3207   -0.5172
            24  C1y C     5.4655    1.4138
            25  C1b C     5.8241    0.8034
            26  O1a O     5.1069    2.0276
            27  C2b C     1.6069   -0.1069
            28  O1a O     5.8207    1.6241
            29  O1a O     6.1379    1.0724
            30  C2b C     1.2517    0.1000
            31  C2c C     0.8966   -0.1069
            32  C2b C     0.5345    0.1000
            33  C1a C     0.8931   -0.5172
            34  C2b C     0.1793   -0.1069
            35  C2b C    -0.1724    0.1000
            36  C2b C    -0.5310   -0.1069
            37  C2c C    -0.8862    0.1000
            38  C2b C    -1.2448   -0.1069
            39  C1a C    -0.8862    0.5138
            40  C2b C    -1.6000    0.1000
            41  C2b C    -1.9586   -0.1069
            42  C2c C    -2.3172    0.1000
            43  C7a C    -2.6724   -0.1069
            44  C1a C    -2.3172    0.5138
            45  O7a O    -2.6724   -0.5172
            46  O7a O    -3.0276    0.1000
            47  C1y C    -3.0241   -0.7241
            48  O2x O    -3.3828   -0.5172
            49  C1y C    -3.0241   -1.1345
            50  C1y C    -3.7345   -0.7241
            51  C1y C    -3.3828   -1.3414
            52  O1a O    -2.6724   -1.3414
            53  C1b C    -4.0897   -0.5172
            54  C1y C    -3.7345   -1.1345
            55  O1a O    -3.3828   -1.7517
            56  O2a O    -4.4034   -0.7862
            57  O1a O    -4.0897   -1.3414
            58  C1y C    -4.7586   -0.9931
            59  O2x O    -5.1172   -0.7862
            60  C1y C    -4.7586   -1.4034
            61  C1y C    -5.4690   -0.9931
            62  C1y C    -5.1172   -1.6069
            63  O1a O    -4.4069   -1.6069
            64  C1y C    -5.4690   -1.4034
            65  C1b C    -5.8276   -0.7862
            66  O1a O    -5.1172   -2.0207
            67  O1a O    -5.8276   -1.6069
            68  O1a O    -6.1379   -1.0552
BOND        71
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 2
            22   17  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1 #Up
            26   22  27 1
            27   24  28 1 #Down
            28   25  29 1
            29   27  30 2
            30   30  31 1
            31   31  32 2
            32   31  33 1
            33   32  34 1
            34   34  35 2
            35   35  36 1
            36   36  37 2
            37   37  38 1
            38   37  39 1
            39   38  40 2
            40   40  41 1
            41   41  42 2
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   43  46 2
            46   47  45 1 #Up
            47   47  48 1
            48   47  49 1
            49   48  50 1
            50   49  51 1
            51   49  52 1 #Down
            52   50  53 1 #Up
            53   50  54 1
            54   51  55 1 #Up
            55   53  56 1
            56   54  57 1 #Down
            57   58  56 1 #Up
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 1 #Down
            63   61  64 1
            64   61  65 1 #Up
            65   62  66 1 #Up
            66   64  67 1 #Down
            67   65  68 1
            68    7   9 1
            69   20  24 1
            70   51  54 1
            71   62  64 1


entry: C08590
name: --- - alpha-Cryptoxanthin
formula: C40H56O
kcf:
ATOM        41
            1   C2y C    -4.7000   -0.1103
            2   C1z C    -5.2103    0.1862
            3   C2y C    -4.7000   -0.7000
            4   C2b C    -4.1897    0.1828
            5   C1x C    -5.7207   -0.1103
            6   C1a C    -4.9207    0.7000
            7   C1a C    -5.5103    0.7000
            8   C1x C    -5.2103   -0.9966
            9   C1a C    -4.1897   -0.9966
            10  C2b C    -3.6793   -0.1103
            11  C1y C    -5.7207   -0.7000
            12  C2c C    -3.1655    0.1793
            13  O1a O    -6.2379   -0.9966
            14  C2b C    -2.6552   -0.1138
            15  C1a C    -3.1690    0.7724
            16  C2b C    -2.1448    0.1759
            17  C2b C    -1.6345   -0.1172
            18  C2c C    -1.1241    0.1724
            19  C2b C    -0.6103   -0.1207
            20  C1a C    -1.1276    0.7655
            21  C2b C    -0.1000    0.1724
            22  C2b C     0.4103   -0.1241
            23  C2b C     0.9241    0.1690
            24  C2c C     1.4345   -0.1276
            25  C2b C     1.9483    0.1655
            26  C1a C     1.4310   -0.7172
            27  C2b C     2.4552   -0.1310
            28  C2b C     2.9690    0.1621
            29  C2c C     3.4793   -0.1310
            30  C2b C     3.9897    0.1586
            31  C1a C     3.4759   -0.7241
            32  C2b C     4.5034   -0.1345
            33  C1y C     5.0138    0.1621
            34  C1z C     5.5241   -0.1310
            35  C2y C     5.0138    0.7517
            36  C1x C     6.0379    0.1621
            37  C1a C     5.8172   -0.6448
            38  C1a C     5.2241   -0.6448
            39  C2x C     5.5276    1.0483
            40  C1a C     4.5000    1.0517
            41  C1x C     6.0379    0.7517
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            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   10  12 1
            12   11  13 1 #Up
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 2
            39   35  40 1
            40   36  41 1
            41    8  11 1
            42   39  41 1


entry: C08591
name: --- - beta-Cryptoxanthin
formula: C40H56O
kcf:
ATOM        41
            1   C2y C    -4.7034   -0.1069
            2   C1z C    -5.2138    0.1897
            3   C2y C    -4.7034   -0.6966
            4   C2b C    -4.1931    0.1862
            5   C1x C    -5.7276   -0.1069
            6   C1a C    -4.9241    0.7034
            7   C1a C    -5.5138    0.7034
            8   C1x C    -5.2138   -0.9966
            9   C1a C    -4.1897   -0.9966
            10  C2b C    -3.6828   -0.1103
            11  C1y C    -5.7276   -0.6966
            12  C2c C    -3.1724    0.1828
            13  O1a O    -6.2414   -0.9931
            14  C2b C    -2.6586   -0.1103
            15  C1a C    -3.1690    0.7759
            16  C2b C    -2.1483    0.1793
            17  C2b C    -1.6379   -0.1138
            18  C2c C    -1.1276    0.1759
            19  C2b C    -0.6138   -0.1172
            20  C1a C    -1.1241    0.7690
            21  C2b C    -0.1034    0.1724
            22  C2b C     0.4069   -0.1207
            23  C2b C     0.9207    0.1690
            24  C2c C     1.4310   -0.1241
            25  C2b C     1.9414    0.1690
            26  C1a C     1.4310   -0.7172
            27  C2b C     2.4517   -0.1276
            28  C2b C     2.9621    0.1655
            29  C2c C     3.4759   -0.1310
            30  C2b C     3.9862    0.1621
            31  C1a C     3.4724   -0.7207
            32  C2b C     4.5000   -0.1345
            33  C2y C     5.0103    0.1586
            34  C1z C     5.5207   -0.1345
            35  C2y C     5.0103    0.7483
            36  C1x C     6.0345    0.1586
            37  C1a C     5.3655   -0.7069
            38  C1a C     5.8138   -0.6483
            39  C1x C     5.5241    1.0448
            40  C1a C     4.4966    1.0483
            41  C1x C     6.0345    0.7483
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            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   10  12 1
            12   11  13 1 #Up
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41    8  11 1
            42   39  41 1


entry: C08592
name: --- - Echinenone
formula: C40H54O
kcf:
ATOM        41
            1   C2y C    -4.9310   -0.1000
            2   C1z C    -5.4621    0.2103
            3   C2y C    -4.9310   -0.7172
            4   C2b C    -4.3966    0.2103
            5   C1x C    -6.0000   -0.1000
            6   C1a C    -5.7793    0.7483
            7   C1a C    -5.1621    0.7483
            8   C5x C    -5.4621   -1.0241
            9   C1a C    -4.3931   -1.0241
            10  C2b C    -3.8690   -0.1034
            11  C1x C    -6.0000   -0.7172
            12  O5x O    -5.4621   -1.6414
            13  C2c C    -3.3345    0.2069
            14  C2b C    -2.8000   -0.1034
            15  C1a C    -3.3310    0.8241
            16  C2b C    -2.2655    0.2034
            17  C2b C    -1.7310   -0.1069
            18  C2c C    -1.1966    0.2000
            19  C2b C    -0.6621   -0.1103
            20  C1a C    -1.1966    0.8172
            21  C2b C    -0.1310    0.1966
            22  C2b C     0.4034   -0.1138
            23  C2b C     0.9379    0.1931
            24  C2c C     1.4690   -0.1172
            25  C2b C     2.0035    0.1897
            26  C1a C     1.4690   -0.7345
            27  C2b C     2.5379   -0.1207
            28  C2b C     3.0724    0.1862
            29  C2c C     3.6069   -0.1241
            30  C2b C     4.1379    0.1828
            31  C1a C     3.6069   -0.7414
            32  C2b C     4.6724   -0.1276
            33  C2y C     5.2069    0.1793
            34  C1z C     5.7414   -0.1310
            35  C2y C     5.2069    0.7966
            36  C1x C     6.2759    0.1793
            37  C1a C     6.0448   -0.6621
            38  C1a C     5.4276   -0.6621
            39  C1x C     5.7414    1.1035
            40  C1a C     4.6724    1.1069
            41  C1x C     6.2759    0.7966
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            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    8  12 2
            12   10  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41    8  11 1
            42   39  41 1


entry: C08593
name: --- - Eschscholtzxanthin
formula: C40H54O2
kcf:
ATOM        42
            1   C2y C     4.6621    0.1276
            2   C1z C     4.6621    0.6931
            3   C2y C     5.1552   -0.1552
            4   C2b C     4.1724   -0.1517
            5   C1x C     5.1552    0.9793
            6   C1a C     4.1690    0.9828
            7   C1a C     4.6586    1.2655
            8   C2x C     5.6448    0.1276
            9   C1a C     5.1517   -0.7241
            10  C2b C     3.6828    0.1310
            11  C1y C     5.6483    0.6931
            12  C2c C     3.1931   -0.1483
            13  O1a O     6.1379    0.9828
            14  C2b C     2.7000    0.1345
            15  C1a C     3.1897   -0.7172
            16  C2b C     2.2103   -0.1483
            17  C2b C     1.7172    0.1345
            18  C2c C     1.2276   -0.1448
            19  C2b C     0.7345    0.1379
            20  C1a C     1.2241   -0.7138
            21  C2b C     0.2448   -0.1414
            22  C2b C    -0.2448    0.1414
            23  C2b C    -0.7345   -0.1379
            24  C2c C    -1.2276    0.1448
            25  C2b C    -1.7172   -0.1345
            26  C1a C    -1.2276    0.7138
            27  C2b C    -2.2103    0.1483
            28  C2b C    -2.7000   -0.1345
            29  C2c C    -3.1931    0.1483
            30  C2b C    -3.6828   -0.1310
            31  C1a C    -3.1931    0.7172
            32  C2b C    -4.1724    0.1517
            33  C2y C    -4.6586   -0.1276
            34  C1z C    -4.6586   -0.6966
            35  C2y C    -5.1517    0.1552
            36  C1x C    -5.1517   -0.9828
            37  C1a C    -4.1724   -0.9828
            38  C1a C    -4.6655   -1.2655
            39  C2x C    -5.6448   -0.1276
            40  C1a C    -5.1552    0.7241
            41  C1y C    -5.6448   -0.6966
            42  O1a O    -6.1379   -0.9793
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   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   10  12 2
            12   11  13 1 #Down
            13   12  14 1
            14   12  15 1
            15   14  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   19  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   24  26 1
            26   25  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   29  31 1
            31   30  32 1
            32   32  33 2
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 2
            39   35  40 1
            40   36  41 1
            41   41  42 1 #Down
            42    8  11 1
            43   39  41 1


entry: C08594
name: --- - Flavoxanthin
formula: C40H56O3
kcf:
ATOM        43
            1   C1z C    -4.5586   -0.6759
            2   C2y C    -4.5586   -0.1069
            3   O2x O    -3.8655   -0.6034
            4   C1x C    -5.0483   -0.9621
            5   C1a C    -4.5621   -1.2448
            6   C2x C    -4.0690    0.1724
            7   C1z C    -5.0483    0.1759
            8   C1y C    -3.5793   -0.1103
            9   C1y C    -5.5414   -0.6759
            10  C1x C    -5.5414   -0.1069
            11  C1a C    -5.3379    0.6690
            12  C1a C    -4.7690    0.6690
            13  C2c C    -3.0862    0.1690
            14  O1a O    -6.0345   -0.9586
            15  C2b C    -2.5966   -0.1138
            16  C1a C    -3.0862    0.7379
            17  C2b C    -2.1069    0.1690
            18  C2b C    -1.6138   -0.1172
            19  C2c C    -1.1241    0.1655
            20  C2b C    -0.6310   -0.1207
            21  C1a C    -1.1207    0.7345
            22  C2b C    -0.1414    0.1621
            23  C2b C     0.3483   -0.1241
            24  C2b C     0.8414    0.1586
            25  C2c C     1.3310   -0.1276
            26  C2b C     1.8207    0.1552
            27  C1a C     1.3310   -0.6931
            28  C2b C     2.3138   -0.1276
            29  C2b C     2.8034    0.1517
            30  C2c C     3.2966   -0.1310
            31  C2b C     3.7862    0.1517
            32  C1a C     3.2931   -0.7000
            33  C2b C     4.2759   -0.1345
            34  C1y C     4.7690    0.1517
            35  C1z C     5.2586   -0.1310
            36  C2y C     4.7690    0.7207
            37  C1x C     5.7517    0.1517
            38  C1a C     5.5414   -0.6207
            39  C1a C     4.9724   -0.6207
            40  C2x C     5.2586    1.0035
            41  C1a C     4.2724    1.0069
            42  C1y C     5.7517    0.7207
            43  O1a O     6.2414    1.0103
BOND        45
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     8   3 1 #Down
            8     4   9 1
            9     7  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1 #Up
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33   34  33 1 #Up
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1
            38   35  39 1
            39   36  40 2
            40   36  41 1
            41   37  42 1
            42   42  43 1 #Down
            43    6   8 1
            44    9  10 1
            45   40  42 1


entry: C08595
name: --- - Capensinidin
formula: C18H17O7
kcf:
ATOM        25
            1   C8y C    -1.3552   -0.9345
            2   C8y C    -1.3517   -0.1069
            3   C8y C    -2.0690   -1.3517
            4   C8x C    -0.6379   -1.3552
            5   O2x O    -0.6310    0.3034 #+
            6   C8x C    -2.0690    0.3069
            7   C8x C    -2.7862   -0.9345
            8   O2a O    -2.0655   -2.1828
            9   C8y C     0.0828   -0.9414
            10  C8y C     0.0862   -0.1138
            11  C8y C    -2.7862   -0.1069
            12  C1a C    -2.7793   -2.5966
            13  O1a O     0.7966   -1.3621
            14  C8y C     0.8069    0.2966
            15  O1a O    -3.5034    0.3069
            16  C8x C     1.5207   -0.1207
            17  C8x C     0.8069    1.1241
            18  C8y C     2.2414    0.2897
            19  C8y C     1.5276    1.5379
            20  C8y C     2.2448    1.1172
            21  O2a O     2.9517   -0.1276
            22  O2a O     1.5310    2.3655
            23  O1a O     2.9586    1.5310
            24  C1a C     3.6724    0.2828
            25  C1a C     0.8138    2.7828
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25    7  11 1
            26    9  10 1
            27   19  20 1


entry: C08596
name: --- - Fucoxanthin
formula: C42H58O6
kcf:
ATOM        48
            1   C1z C    -4.6414   -0.3483
            2   C1z C    -4.6414   -0.8759
            3   O2x O    -4.1931   -0.6103
            4   C1z C    -5.1000   -0.0828
            5   C1b C    -4.1931   -0.0828
            6   C1x C    -5.1000   -1.1379
            7   C1a C    -4.1931   -1.1379
            8   C1x C    -5.5655   -0.3483
            9   C1a C    -5.3690    0.3724
            10  C1a C    -4.8414    0.3724
            11  C5a C    -3.7345   -0.3448
            12  C1y C    -5.5655   -0.8759
            13  C2c C    -3.2828   -0.0793
            14  O5a O    -3.7414   -0.8690
            15  O1a O    -6.0000   -1.1345
            16  C2b C    -2.8276   -0.3414
            17  C1a C    -3.2897    0.4483
            18  C2b C    -2.3724   -0.0759
            19  C2b C    -1.9172   -0.3379
            20  C2c C    -1.4621   -0.0724
            21  C2b C    -1.0069   -0.3345
            22  C1a C    -1.4655    0.4517
            23  C2b C    -0.5517   -0.0724
            24  C2b C    -0.0966   -0.3345
            25  C2b C     0.3552   -0.0690
            26  C2c C     0.8103   -0.3310
            27  C2b C     1.2621   -0.0655
            28  C1a C     0.8069   -0.8586
            29  C2b C     1.7207   -0.3276
            30  C2b C     2.1724   -0.0586
            31  C2c C     2.6276   -0.3241
            32  C2b C     3.0862   -0.0586
            33  C1a C     2.6241   -0.8517
            34  C0  C     3.5379    0.2069
            35  C2y C     3.9897    0.4724
            36  C1z C     4.4448    0.2103
            37  C1z C     3.9897    1.0000
            38  C1x C     4.9034    0.4724
            39  C1a C     4.7069   -0.2448
            40  C1a C     4.1793   -0.2448
            41  C1x C     4.4448    1.2621
            42  C1a C     3.8517    1.5103
            43  O1a O     3.4793    1.1379
            44  C1y C     4.9034    1.0000
            45  O7a O     5.3621    1.2655
            46  C7a C     5.8138    1.0035
            47  C1a C     6.2655    1.2655
            48  O7a O     5.8069    0.4759
BOND        50
            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 #Up
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1 #Up
            15   13  16 2
            16   13  17 1
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   26  28 1
            28   27  29 2
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   31  33 1
            33   32  34 2
            34   34  35 2
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 1 #Up
            42   37  43 1 #Down
            43   38  44 1
            44   44  45 1 #Up
            45   45  46 1
            46   46  47 1
            47   46  48 2
            48    2   3 1 #Down
            49    8  12 1
            50   41  44 1


entry: C08597
name: --- - Helenien - Xantofyl palmitate
formula: C72H116O4
kcf:
ATOM        76
            1   C1y C    36.2036  -18.2746
            2   C1z C    37.3968  -18.9705
            3   C2y C    36.2036  -16.9006
            4   C2b C    35.0016  -18.9886
            5   C1x C    38.5807  -18.2835
            6   C1a C    38.0746  -20.1636
            7   C1a C    36.6917  -20.1636
            8   C2x C    37.3968  -16.2139
            9   C1a C    35.0016  -16.2139
            10  C2b C    33.8177  -18.2835
            11  C1y C    38.5899  -16.9006
            12  C2c C    32.6245  -18.9705
            13  O7a O    39.7739  -16.2047
            14  C2b C    31.4317  -18.2746
            15  C1a C    32.6245  -20.3442
            16  C7a C    39.7558  -14.8310
            17  C2b C    30.2386  -18.9613
            18  C1b C    38.3651  -14.1440
            19  O7a O    40.9489  -14.1348
            20  C2b C    29.0546  -18.2746
            21  C1b C    37.0254  -14.8310
            22  C2c C    27.8523  -18.9613
            23  C1a C    35.4968  -14.1440
            24  C2b C    26.6684  -18.2746
            25  C1a C    27.8435  -20.3442
            26  C2b C    25.4753  -18.9433
            27  C2b C    24.2732  -18.2565
            28  C2b C    23.0801  -18.9433
            29  C2c C    21.8961  -18.2565
            30  C2b C    20.7031  -18.9433
            31  C1a C    21.8961  -16.8736
            32  C2b C    19.5102  -18.2473
            33  C2b C    18.3171  -18.9343
            34  C2c C    17.1239  -18.2385
            35  C2b C    15.9311  -18.9251
            36  C1a C    17.1748  -16.8555
            37  C2b C    14.7469  -18.2292
            38  C2y C    13.5541  -18.9162
            39  C1z C    12.3698  -18.2292
            40  C2y C    13.5541  -20.2991
            41  C1x C    11.1678  -18.9162
            42  C1a C    11.6650  -17.0183
            43  C1a C    13.0387  -17.0183
            44  C1x C    12.3698  -20.9858
            45  C1a C    14.7469  -20.9858
            46  C1y C    11.1678  -20.2991
            47  O7a O     9.9747  -20.9770
            48  C7a C     9.9658  -22.3598
            49  C1b C    11.2278  -23.0465
            50  O7a O     8.7726  -23.0376
            51  C1b C    12.4206  -22.3687
            52  C1a C    14.1647  -23.0465
            53  C1b C    11.2278  -23.0465
            54  C1b C    12.4206  -22.3687
            55  C1b C    11.2278  -23.0465
            56  C1b C    12.4206  -22.3687
            57  C1b C    11.2278  -23.0465
            58  C1b C    12.4206  -22.3687
            59  C1b C    11.2278  -23.0465
            60  C1b C    12.4206  -22.3687
            61  C1b C    11.2278  -23.0465
            62  C1b C    12.4206  -22.3687
            63  C1b C    11.2278  -23.0465
            64  C1b C    12.4206  -22.3687
            65  C1b C    38.3651  -14.1440
            66  C1b C    37.0254  -14.8310
            67  C1b C    38.3651  -14.1440
            68  C1b C    37.0254  -14.8310
            69  C1b C    38.3651  -14.1440
            70  C1b C    37.0254  -14.8310
            71  C1b C    38.3651  -14.1440
            72  C1b C    37.0254  -14.8310
            73  C1b C    38.3651  -14.1440
            74  C1b C    37.0254  -14.8310
            75  C1b C    38.3651  -14.1440
            76  C1b C    37.0254  -14.8310
BOND        77
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   11  13 1 #Down
            13   12  14 2
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  19 2
            18   17  20 2
            19   20  22 1
            20   22  24 2
            21   22  25 1
            22   24  26 1
            23   26  27 2
            24   27  28 1
            25   28  29 2
            26   29  30 1
            27   29  31 1
            28   30  32 2
            29   32  33 1
            30   33  34 2
            31   34  35 1
            32   34  36 1
            33   35  37 2
            34   37  38 1
            35   38  39 1
            36   38  40 2
            37   39  41 1
            38   39  42 1
            39   39  43 1
            40   40  44 1
            41   40  45 1
            42   41  46 1
            43   46  47 1 #Up
            44   47  48 1
            45   48  50 2
            46    8  11 1
            47   44  46 1
            48   48  49 1
            49   49  51 1
            50   51  53 1
            51   53  54 1
            52   54  55 1
            53   55  56 1
            54   56  57 1
            55   57  58 1
            56   58  59 1
            57   59  60 1
            58   60  61 1
            59   61  62 1
            60   62  63 1
            61   63  64 1
            62   64  52 1
            63   16  18 1
            64   18  21 1
            65   21  65 1
            66   65  66 1
            67   66  67 1
            68   67  68 1
            69   68  69 1
            70   69  70 1
            71   70  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   74  75 1
            76   75  76 1
            77   76  23 1


entry: C08598
name: --- - Carthamone
formula: C21H20O11
kcf:
ATOM        32
            1   C2y C     0.3034    0.3621
            2   C2y C    -0.4069   -0.0517
            3   C5x C     0.3034    1.1862
            4   C5a C     1.0207   -0.0483
            5   O2a O    -0.3966   -0.9379
            6   C5x C    -1.1241    0.3621
            7   C2x C    -0.4069    1.6000
            8   O5x O     1.0207    1.6000
            9   C2b C     1.7345    0.3621
            10  O5a O     1.0207   -0.8759
            11  C1y C    -1.0966   -1.4345
            12  C2y C    -1.1241    1.1862
            13  O5x O    -1.8379   -0.0517
            14  C2b C     1.7345    1.1897
            15  O2x O    -1.8103   -1.0172
            16  C1y C    -1.0966   -2.2621
            17  O1a O    -1.8379    1.6000
            18  C8y C     2.4483    1.6000
            19  C1y C    -2.5310   -1.4345
            20  C1y C    -1.8103   -2.6759
            21  O1a O    -0.3828   -2.6759
            22  C8x C     3.1586    1.1862
            23  C8x C     2.4414    2.4241
            24  C1y C    -2.5310   -2.2621
            25  C1b C    -3.2483   -1.0207
            26  O1a O    -1.8103   -3.5000
            27  C8x C     3.8724    1.6000
            28  C8x C     3.1552    2.8379
            29  O1a O    -3.2448   -2.6759
            30  O1a O    -3.9621   -1.4345
            31  C8y C     3.8690    2.4241
            32  O1a O     4.5862    2.8379
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10   11   5 1 #Up
            11    6  12 1
            12    6  13 2
            13    9  14 2
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   18  22 2
            22   18  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1 #Up
            26   22  27 1
            27   23  28 2
            28   24  29 1 #Down
            29   25  30 1
            30   27  31 2
            31   31  32 1
            32    7  12 2
            33   20  24 1
            34   28  31 1


entry: C08599
name: --- - Lactucaxanthin
formula: C40H56O2
kcf:
ATOM        42
            1   C1y C     4.6621    0.1586
            2   C1z C     5.1552   -0.1241
            3   C2y C     4.6621    0.7241
            4   C2b C     4.1724   -0.1276
            5   C1x C     5.6448    0.1552
            6   C1a C     5.4379   -0.6172
            7   C1a C     4.8690   -0.6172
            8   C2x C     5.1552    1.0103
            9   C1a C     4.1690    1.0103
            10  C2b C     3.6828    0.1517
            11  C1y C     5.6483    0.7241
            12  C2c C     3.1931   -0.1310
            13  O1a O     6.1379    1.0138
            14  C2b C     2.7000    0.1483
            15  C1a C     3.1897   -0.7000
            16  C2b C     2.2103   -0.1345
            17  C2b C     1.7172    0.1448
            18  C2c C     1.2276   -0.1379
            19  C2b C     0.7345    0.1414
            20  C1a C     1.2241   -0.7069
            21  C2b C     0.2448   -0.1414
            22  C2b C    -0.2448    0.1414
            23  C2b C    -0.7345   -0.1414
            24  C2c C    -1.2276    0.1379
            25  C2b C    -1.7172   -0.1448
            26  C1a C    -1.2276    0.7069
            27  C2b C    -2.2103    0.1345
            28  C2b C    -2.7000   -0.1483
            29  C2c C    -3.1931    0.1310
            30  C2b C    -3.6828   -0.1517
            31  C1a C    -3.1931    0.7000
            32  C2b C    -4.1724    0.1276
            33  C1y C    -4.6586   -0.1586
            34  C1z C    -5.1517    0.1241
            35  C2y C    -4.6586   -0.7241
            36  C1x C    -5.6448   -0.1586
            37  C1a C    -5.4414    0.6207
            38  C1a C    -4.8724    0.6207
            39  C2x C    -5.1517   -1.0103
            40  C1a C    -4.1724   -1.0103
            41  C1y C    -5.6448   -0.7241
            42  O1a O    -6.1379   -1.0069
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   11  13 1 #Down
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 2
            39   35  40 1
            40   36  41 1
            41   41  42 1 #Down
            42    8  11 1
            43   39  41 1


entry: C08600
name: --- - Silandrin
formula: C25H22O9
kcf:
ATOM        34
            1   C8y C     1.1022  -12.5156
            2   C8y C     1.0987  -13.3432
            3   O2x O     1.8228  -12.1053
            4   C8x C     0.3849  -12.1018
            5   C5x C     1.8159  -13.7639
            6   C8y C     0.3849  -13.7605
            7   C1y C     2.5366  -12.5191
            8   C8y C    -0.3358  -12.5156
            9   C1x C     2.5332  -13.3501
            10  O5x O     1.8125  -14.5915
            11  C8x C    -0.3358  -13.3432
            12  O1a O     0.3884  -14.5880
            13  O1a O    -1.0530  -12.1018
            14  C8y C     3.2573  -12.1122
            15  C8x C     3.9746  -12.5294
            16  C8x C     3.2608  -11.2846
            17  C8y C     4.6884  -12.1191
            18  C8x C     3.9815  -10.8708
            19  C8y C     4.6918  -11.2915
            20  O2x O     5.4056  -12.5329
            21  O2x O     5.4125  -10.8777
            22  C1y C     6.1263  -12.1260
            23  C1y C     6.1297  -11.2949
            24  C1b C     6.8435  -12.5398
            25  O1a O     7.5642  -12.1329
            26  C8y C     6.8504  -10.8846
            27  C8x C     7.5642  -11.3053
            28  C8x C     6.8504  -10.0536
            29  C8y C     8.2849  -10.8915
            30  C8x C     7.5711   -9.6467
            31  C8y C     8.2884  -10.0605
            32  O2a O     9.0022  -11.3087
            33  O1a O     9.0091   -9.6501
            34  C1a C     9.7228  -10.8949
BOND        38
            1     7   9 1
            2     8  11 1
            3     7  14 1 #Down
            4     1   2 2
            5     1   3 1
            6     1   4 1
            7     2   5 1
            8    14  15 2
            9    14  16 1
            10   15  17 1
            11   16  18 2
            12   17  19 2
            13   17  20 1
            14   19  21 1
            15   20  22 1
            16   21  23 1
            17   22  24 1 #Up
            18   24  25 1
            19   18  19 1
            20   22  23 1
            21   23  26 1 #Down
            22    2   6 1
            23    3   7 1
            24    4   8 2
            25    5   9 1
            26    5  10 2
            27    6  11 2
            28    6  12 1
            29    8  13 1
            30   26  27 2
            31   26  28 1
            32   27  29 1
            33   28  30 2
            34   29  31 2
            35   29  32 1
            36   31  33 1
            37   32  34 1
            38   30  31 1


entry: C08601
name: --- - Lutein - Xanthophyll
formula: C40H56O2
kcf:
ATOM        42
            1   C1y C     4.6621    0.1310
            2   C1z C     5.1552   -0.1517
            3   C2y C     4.6621    0.7000
            4   C2b C     4.1724   -0.1552
            5   C1x C     5.6448    0.1310
            6   C1a C     5.4379   -0.6414
            7   C1a C     4.8690   -0.6414
            8   C2x C     5.1552    0.9828
            9   C1a C     4.1690    0.9862
            10  C2b C     3.6828    0.1276
            11  C1y C     5.6483    0.6966
            12  C2c C     3.1931   -0.1517
            13  O1a O     6.1379    0.9897
            14  C2b C     2.7000    0.1310
            15  C1a C     3.1897   -0.7207
            16  C2b C     2.2103   -0.1483
            17  C2b C     1.7172    0.1345
            18  C2c C     1.2276   -0.1448
            19  C2b C     0.7345    0.1379
            20  C1a C     1.2241   -0.7138
            21  C2b C     0.2448   -0.1414
            22  C2b C    -0.2448    0.1414
            23  C2b C    -0.7345   -0.1414
            24  C2c C    -1.2276    0.1414
            25  C2b C    -1.7172   -0.1379
            26  C1a C    -1.2276    0.7103
            27  C2b C    -2.2103    0.1448
            28  C2b C    -2.7000   -0.1345
            29  C2c C    -3.1931    0.1483
            30  C2b C    -3.6828   -0.1310
            31  C1a C    -3.1931    0.7172
            32  C2b C    -4.1724    0.1517
            33  C2y C    -4.6586   -0.1276
            34  C1z C    -5.1517    0.1552
            35  C2y C    -4.6586   -0.6966
            36  C1x C    -5.6448   -0.1276
            37  C1a C    -4.8724    0.6483
            38  C1a C    -5.4414    0.6483
            39  C1x C    -5.1517   -0.9828
            40  C1a C    -4.1724   -0.9828
            41  C1y C    -5.6448   -0.6966
            42  O1a O    -6.1379   -0.9793
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   11  13 1 #Down
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41   41  42 1 #Up
            42    8  11 1
            43   39  41 1


entry: C08602
name: --- - Lutein 5,6-epoxide
formula: C40H56O3
kcf:
ATOM        43
            1   C1z C    -4.5621   -0.1310
            2   C1z C    -4.5621   -0.7000
            3   O2x O    -4.0759   -0.4172
            4   C1z C    -5.0552    0.1517
            5   C2b C    -4.0759    0.1517
            6   C1x C    -5.0552   -0.9862
            7   C1a C    -4.0759   -0.9862
            8   C1x C    -5.5483   -0.1310
            9   C1a C    -4.7759    0.6448
            10  C1a C    -5.3448    0.6448
            11  C2b C    -3.5862   -0.1310
            12  C1y C    -5.5483   -0.7000
            13  C2c C    -3.0931    0.1517
            14  O1a O    -6.0414   -0.9828
            15  C2b C    -2.6034   -0.1310
            16  C1a C    -3.0931    0.7172
            17  C2b C    -2.1138    0.1517
            18  C2b C    -1.6207   -0.1310
            19  C2c C    -1.1310    0.1517
            20  C2b C    -0.6379   -0.1310
            21  C1a C    -1.1310    0.7172
            22  C2b C    -0.1483    0.1517
            23  C2b C     0.3414   -0.1310
            24  C2b C     0.8310    0.1517
            25  C2c C     1.3241   -0.1310
            26  C2b C     1.8138    0.1517
            27  C1a C     1.3241   -0.7000
            28  C2b C     2.3069   -0.1310
            29  C2b C     2.7966    0.1517
            30  C2c C     3.2897   -0.1310
            31  C2b C     3.7793    0.1517
            32  C1a C     3.2897   -0.7000
            33  C2b C     4.2690   -0.1310
            34  C1y C     4.7586    0.1517
            35  C1z C     5.2517   -0.1310
            36  C2y C     4.7621    0.7207
            37  C1x C     5.7414    0.1517
            38  C1a C     5.5345   -0.6207
            39  C1a C     4.9655   -0.6207
            40  C2x C     5.2517    1.0035
            41  C1a C     4.2690    1.0069
            42  C1y C     5.7448    0.7207
            43  O1a O     6.2345    1.0103
BOND        45
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 1 #Up
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33   34  33 1 #Up
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1
            38   35  39 1
            39   36  40 2
            40   36  41 1
            41   37  42 1
            42   42  43 1 #Down
            43    2   3 1 #Down
            44    8  12 1
            45   40  42 1


entry: C08603
name: --- - Lycoxanthin
formula: C40H56O
kcf:
ATOM        41
            1   C2c C    -2.3379    0.1069
            2   C2b C    -2.7207   -0.1138
            3   C2b C    -1.9552   -0.1138
            4   C1a C    -2.3379    0.5517
            5   C2b C    -3.1069    0.1069
            6   C2b C    -1.5724    0.1069
            7   C2b C    -3.4897   -0.1138
            8   C2b C    -1.1897   -0.1138
            9   C2c C    -3.8724    0.1069
            10  C2c C    -0.8034    0.1069
            11  C1b C    -4.2586   -0.1138
            12  C1a C    -3.8724    0.5517
            13  C2b C    -0.4207   -0.1138
            14  C1a C    -0.8034    0.5517
            15  C1b C    -4.6414    0.1069
            16  C2b C    -0.0379    0.1069
            17  C2b C    -5.0241   -0.1138
            18  C2b C     0.3483   -0.1138
            19  C2c C    -5.4069    0.1069
            20  C2b C     0.7310    0.1069
            21  C1b C    -5.7897   -0.1138
            22  C1a C    -5.4069    0.5517
            23  C2c C     1.1138   -0.1138
            24  O1a O    -6.1759    0.1069
            25  C2b C     1.4966    0.1069
            26  C1a C     1.1138   -0.5586
            27  C2b C     1.8793   -0.1138
            28  C2b C     2.2655    0.1069
            29  C2c C     2.6483   -0.1138
            30  C2b C     3.0310    0.1069
            31  C1a C     2.6483   -0.5586
            32  C2b C     3.4172   -0.1138
            33  C2b C     3.8000    0.1069
            34  C2c C     4.1828   -0.1138
            35  C1b C     4.5655    0.1069
            36  C1a C     4.1828   -0.5586
            37  C1b C     4.9483   -0.1138
            38  C2b C     5.3345    0.1069
            39  C2c C     5.7172   -0.1138
            40  C1a C     6.1000    0.1069
            41  C1a C     5.7172   -0.5586
BOND        40
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 2
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   20  23 2
            23   21  24 1
            24   23  25 1
            25   23  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 2
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   37  38 1
            38   38  39 2
            39   39  40 1
            40   39  41 1


entry: C08604
name: --- - Cyanidin 3-O-glucoside - Cyanidin 3-O-beta-D-glucoside
formula: C21H21O11
kcf:
ATOM        32
            1   C8y C    -0.6448    0.7862
            2   C8y C    -0.6483   -0.0414
            3   C8y C     0.0759    1.2000
            4   O2x O    -1.3586    1.2069 #+
            5   O2a O     0.0034   -0.4172
            6   C8x C    -1.3655   -0.4517
            7   C8x C     0.7931    0.7828
            8   C8x C     0.0759    2.0310
            9   C8y C    -2.0793    0.7931
            10  C1y C     0.7793   -0.8724
            11  C8y C    -2.0828   -0.0345
            12  C8y C     1.5138    1.1966
            13  C8x C     0.7966    2.4448
            14  C8x C    -2.7966    1.2103
            15  O2x O     0.7793   -1.6965
            16  C1y C     1.4966   -0.4586
            17  C8y C    -2.7966   -0.4483
            18  C8y C     1.5172    2.0276
            19  O1a O     2.2276    0.7828
            20  C8y C    -3.5138    0.7931
            21  C1y C     1.4966   -2.1103
            22  C1y C     2.2069   -0.8724
            23  O1a O     1.4966    0.3655
            24  C8x C    -3.5138   -0.0345
            25  O1a O    -2.7966   -1.2724
            26  O1a O     2.2310    2.4379
            27  O1a O    -4.2276    1.2034
            28  C1y C     2.2069   -1.6965
            29  C1b C     1.4966   -2.9345
            30  O1a O     2.9241   -0.4586
            31  O1a O     2.9241   -2.1069
            32  O1a O     0.7828   -3.3483
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9    10   5 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Down
            23   17  24 2
            24   17  25 1
            25   18  26 1
            26   20  27 1
            27   21  28 1
            28   21  29 1 #Up
            29   22  30 1 #Up
            30   28  31 1 #Down
            31   29  32 1
            32    9  11 2
            33   13  18 1
            34   20  24 1
            35   22  28 1


entry: C08605
name: --- - Mutatochrome - Citroxanthin
formula: C40H56O
kcf:
ATOM        41
            1   C2y C    -4.9517   -0.1276
            2   C1z C    -4.9517   -0.7448
            3   C2x C    -4.4138    0.1828
            4   C1z C    -5.4828    0.1828
            5   O2x O    -4.2069   -0.8759
            6   C1x C    -5.4828   -1.0552
            7   C1a C    -4.9517   -1.3586
            8   C1y C    -3.8793   -0.1241
            9   C1x C    -6.0172   -0.1276
            10  C1a C    -5.7966    0.7172
            11  C1a C    -5.1793    0.7172
            12  C1x C    -6.0172   -0.7448
            13  C2c C    -3.3483    0.1862
            14  C2b C    -2.8138   -0.1241
            15  C1a C    -3.3517    0.8034
            16  C2b C    -2.2793    0.1862
            17  C2b C    -1.7483   -0.1241
            18  C2c C    -1.2138    0.1862
            19  C2b C    -0.6793   -0.1241
            20  C1a C    -1.2172    0.8034
            21  C2b C    -0.1483    0.1862
            22  C2b C     0.3862   -0.1241
            23  C2b C     0.9207    0.1862
            24  C2c C     1.4552   -0.1241
            25  C2b C     1.9862    0.1862
            26  C1a C     1.4517   -0.7414
            27  C2b C     2.5207   -0.1241
            28  C2b C     3.0552    0.1862
            29  C2c C     3.5862   -0.1241
            30  C2b C     4.1207    0.1862
            31  C1a C     3.5828   -0.7414
            32  C2b C     4.6552   -0.1241
            33  C2y C     5.1862    0.1862
            34  C1z C     5.7207   -0.1241
            35  C2y C     5.1897    0.8000
            36  C1x C     6.2552    0.1828
            37  C1a C     5.4069   -0.6586
            38  C1a C     6.0241   -0.6586
            39  C1x C     5.7207    1.1103
            40  C1a C     4.6552    1.1103
            41  C1x C     6.2586    0.8000
BOND        43
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    4  11 1
            11    6  12 1
            12    8  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41    5   8 1
            42    9  12 1
            43   39  41 1


entry: C08606
name: --- - Neoxanthin - all-trans-Neoxanthin
formula: C40H56O4
kcf:
ATOM        44
            1   C1z C    13.5637  -17.8133
            2   C1z C    13.5637  -19.2171
            3   O2x O    14.7715  -18.5023
            4   C1z C    12.3472  -17.1073
            5   C2b C    14.7715  -17.0989
            6   C1x C    12.3472  -19.9147
            7   C1a C    14.7715  -19.9147
            8   C1x C    11.1307  -17.8133
            9   C1a C    13.0362  -15.8907
            10  C1a C    11.6325  -15.8907
            11  C2b C    15.9711  -17.7963
            12  C1y C    11.1307  -19.2171
            13  C2c C    17.1876  -17.0902
            14  O1a O     9.9142  -19.9061
            15  C2b C    18.3957  -17.7879
            16  C1a C    17.1792  -15.6951
            17  C2b C    19.6121  -17.0902
            18  C2b C    20.8202  -17.7879
            19  C2c C    22.0282  -17.0818
            20  C2b C    23.2447  -17.7792
            21  C1a C    22.0282  -15.6781
            22  C2b C    24.4528  -17.0732
            23  C2b C    25.6606  -17.7709
            24  C2b C    26.8771  -17.0648
            25  C2c C    28.0853  -17.7622
            26  C2b C    29.2932  -17.0562
            27  C2b C    30.5096  -17.7538
            28  C2b C    31.7177  -17.0478
            29  C2c C    32.9342  -17.7452
            30  C2b C    34.1424  -17.0392
            31  C1a C    32.9258  -19.1490
            32  C0  C    35.3434  -17.7242
            33  C2y C    36.5502  -18.4382
            34  C1z C    36.5502  -19.8387
            35  C1x C    37.7631  -20.5390
            36  C1y C    38.9761  -19.8387
            37  C1x C    38.9761  -18.4382
            38  C1z C    37.7631  -17.7379
            39  C1a C    38.7444  -16.7575
            40  O1a O    40.1903  -20.5398
            41  C1a C    35.1964  -20.2122
            42  C1a C    36.1767  -21.1925
            43  O1a O    36.7837  -16.7575
            44  C1a C    28.0891  -19.1769
BOND        46
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     4  10 1 #Down
            10    5  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 1 #Up
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31    2   3 1 #Down
            32    8  12 1
            33   30  32 2
            34   32  33 2
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   33  38 1
            41   38  39 1 #Up
            42   36  40 1 #Up
            43   34  41 1 #Up
            44   34  42 1 #Down
            45   38  43 1 #Down
            46   25  44 1


entry: C08607
name: --- - Neurosporaxanthin
formula: C40H52O2
kcf:
ATOM        42
            1   C2y C    -4.7034   -0.0483
            2   C1z C    -5.1448    0.2069
            3   C2y C    -4.7034   -0.5586
            4   C2b C    -4.2690    0.2034
            5   C1x C    -5.5828   -0.0483
            6   C1a C    -4.8966    0.6483
            7   C1a C    -5.4035    0.6483
            8   C1x C    -5.1448   -0.8103
            9   C1a C    -4.2655   -0.8103
            10  C2b C    -3.8310   -0.0517
            11  C1x C    -5.5828   -0.5586
            12  C2c C    -3.3931    0.2000
            13  C2b C    -2.9552   -0.0552
            14  C1a C    -3.3966    0.7069
            15  C2b C    -2.5138    0.1966
            16  C2b C    -2.0759   -0.0586
            17  C2c C    -1.6379    0.1966
            18  C2b C    -1.2000   -0.0586
            19  C1a C    -1.6414    0.7034
            20  C2b C    -0.7621    0.1931
            21  C2b C    -0.3241   -0.0621
            22  C2b C     0.1138    0.1897
            23  C2c C     0.5552   -0.0655
            24  C2b C     0.9931    0.1862
            25  C1a C     0.5517   -0.5724
            26  C2b C     1.4310   -0.0690
            27  C2b C     1.8690    0.1862
            28  C2c C     2.3069   -0.0690
            29  C2b C     2.7448    0.1828
            30  C1a C     2.3034   -0.5793
            31  C2b C     3.1828   -0.0724
            32  C2b C     3.6241    0.1793
            33  C2c C     4.0621   -0.0759
            34  C2b C     4.5000    0.1759
            35  C1a C     4.0586   -0.5828
            36  C2b C     4.9379   -0.0759
            37  C2b C     5.3793    0.1759
            38  C2c C     5.8138   -0.0828
            39  C6a C     6.2517    0.1724
            40  C1a C     5.8103   -0.5862
            41  O6a O     6.2517    0.6793
            42  O6a O     6.6931   -0.0828
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            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   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
            30   29  31 2
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   33  35 1
            35   34  36 2
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 2
            42    8  11 1


entry: C08608
name: --- - Norbixin
formula: C24H28O4
kcf:
ATOM        28
            1   C2c C     3.8034   -0.1586
            2   C2b C     4.3862    0.1793
            3   C2b C     3.2172    0.1759
            4   C1a C     3.8034   -0.8345
            5   C2b C     4.9690   -0.1517
            6   C2b C     2.6310   -0.1586
            7   C6a C     5.5517    0.1828
            8   C2b C     2.0448    0.1724
            9   O6a O     5.5517    0.8621
            10  O6a O     6.1379   -0.1483
            11  C2c C     1.4621   -0.1621
            12  C2b C     0.8759    0.1690
            13  C1a C     1.4621   -0.8414
            14  C2b C     0.2897   -0.1655
            15  C2b C    -0.2897    0.1655
            16  C2b C    -0.8759   -0.1690
            17  C2c C    -1.4621    0.1621
            18  C2b C    -2.0448   -0.1724
            19  C1a C    -1.4621    0.8414
            20  C2b C    -2.6310    0.1586
            21  C2b C    -3.2172   -0.1759
            22  C2c C    -3.8000    0.1552
            23  C2b C    -4.3862   -0.1793
            24  C1a C    -3.8034    0.8345
            25  C2b C    -4.9690    0.1517
            26  C6a C    -5.5517   -0.1828
            27  O6a O    -5.5517   -0.8621
            28  O6a O    -6.1379    0.1483
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   22  24 1
            24   23  25 2
            25   25  26 1
            26   26  27 1
            27   26  28 2


entry: C08609
name: --- - Physalien
formula: C72H116O4
kcf:
ATOM        76
            1   C2y C     4.3207    0.1172
            2   C1z C     4.7759   -0.1448
            3   C2y C     4.3207    0.6414
            4   C2b C     3.8655   -0.1414
            5   C1x C     5.2310    0.1172
            6   C1a C     4.5069   -0.6000
            7   C1a C     5.0345   -0.6000
            8   C1x C     4.7759    0.9034
            9   C1a C     3.8655    0.9069
            10  C2b C     3.4103    0.1207
            11  C1y C     5.2310    0.6414
            12  C2c C     2.9552   -0.1414
            13  O7a O     5.6828    0.9103
            14  C2b C     2.5035    0.1241
            15  C1a C     2.9552   -0.6655
            16  C7a C     5.6793    1.4345
            17  C2b C     2.0483   -0.1379
            18  C1b C     5.2276    1.6931
            19  O7a O     6.1345    1.6965
            20  C2b C     1.5931    0.1241
            21  C1b C     4.7724    1.4310
            22  C2c C     1.1379   -0.1345
            23  C1b C     4.3172    1.6897
            24  C2b C     0.6828    0.1276
            25  C1a C     1.1379   -0.6621
            26  C1b C     3.8621    1.4276
            27  C2b C     0.2310   -0.1310
            28  C1b C     3.4069    1.6897
            29  C2b C    -0.2241    0.1310
            30  C1b C     2.9552    1.4241
            31  C2b C    -0.6793   -0.1310
            32  C1b C     2.5000    1.6862
            33  C2c C    -1.1345    0.1345
            34  C1b C     2.0448    1.4241
            35  C2b C    -1.5897   -0.1276
            36  C1a C    -1.1310    0.6586
            37  C1b C     1.5897    1.6828
            38  C2b C    -2.0414    0.1345
            39  C1b C     1.1345    1.4207
            40  C2b C    -2.4966   -0.1241
            41  C1b C     0.6828    1.6793
            42  C2c C    -2.9517    0.1379
            43  C1b C     0.2276    1.4172
            44  C2b C    -3.4069   -0.1207
            45  C1a C    -2.9517    0.6655
            46  C1b C    -0.2276    1.6759
            47  C2b C    -3.8621    0.1414
            48  C1b C    -0.6828    1.4138
            49  C2y C    -4.3138   -0.1207
            50  C1a C    -1.1379    1.6759
            51  C1z C    -4.7690    0.1448
            52  C2y C    -4.3138   -0.6448
            53  C1x C    -5.2241   -0.1207
            54  C1a C    -4.5103    0.6000
            55  C1a C    -5.0345    0.6000
            56  C1x C    -4.7690   -0.9069
            57  C1a C    -3.8586   -0.9069
            58  C1y C    -5.2241   -0.6448
            59  O7a O    -5.6828   -0.9069
            60  C7a C    -5.6828   -1.4276
            61  C1b C    -5.2310   -1.6931
            62  O7a O    -6.1414   -1.6897
            63  C1b C    -4.7759   -1.4276
            64  C1b C    -4.3241   -1.6897
            65  C1b C    -3.8690   -1.4276
            66  C1b C    -3.4138   -1.6862
            67  C1b C    -2.9586   -1.4241
            68  C1b C    -2.5069   -1.6828
            69  C1b C    -2.0517   -1.4207
            70  C1b C    -1.5966   -1.6828
            71  C1b C    -1.1414   -1.4172
            72  C1b C    -0.6862   -1.6793
            73  C1b C    -0.2345   -1.4172
            74  C1b C     0.2207   -1.6759
            75  C1b C     0.6759   -1.4138
            76  C1a C     1.1310   -1.6724
BOND        77
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            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   10  12 1
            12   11  13 1 #Up
            13   12  14 2
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 2
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 2
            33   32  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   35  38 2
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 2
            42   41  43 1
            43   42  44 1
            44   42  45 1
            45   43  46 1
            46   44  47 2
            47   46  48 1
            48   47  49 1
            49   48  50 1
            50   49  51 1
            51   49  52 2
            52   51  53 1
            53   51  54 1
            54   51  55 1
            55   52  56 1
            56   52  57 1
            57   53  58 1
            58   58  59 1 #Up
            59   59  60 1
            60   60  61 1
            61   60  62 2
            62   61  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   70  71 1
            71   71  72 1
            72   72  73 1
            73   73  74 1
            74   74  75 1
            75   75  76 1
            76    8  11 1
            77   56  58 1


entry: C08610
name: --- - Rhodoxanthin
formula: C40H50O2
kcf:
ATOM        42
            1   C2y C     4.6655    0.1310
            2   C1z C     4.6655    0.7000
            3   C2y C     5.1552   -0.1517
            4   C2b C     4.1759   -0.1483
            5   C1x C     5.1586    0.9828
            6   C1a C     4.0966    0.7000
            7   C1a C     4.3793    1.1931
            8   C2x C     5.6483    0.1310
            9   C1a C     5.1552   -0.7207
            10  C2b C     3.6862    0.1345
            11  C5x C     5.6483    0.6966
            12  C2c C     3.1966   -0.1448
            13  O5x O     6.1414    0.9828
            14  C2b C     2.7034    0.1379
            15  C1a C     3.1931   -0.7138
            16  C2b C     2.2138   -0.1414
            17  C2b C     1.7207    0.1414
            18  C2c C     1.2310   -0.1379
            19  C2b C     0.7379    0.1448
            20  C1a C     1.2276   -0.7069
            21  C2b C     0.2483   -0.1379
            22  C2b C    -0.2414    0.1448
            23  C2b C    -0.7310   -0.1345
            24  C2c C    -1.2241    0.1483
            25  C2b C    -1.7138   -0.1310
            26  C1a C    -1.2207    0.7172
            27  C2b C    -2.2069    0.1517
            28  C2b C    -2.6966   -0.1276
            29  C2c C    -3.1897    0.1552
            30  C2b C    -3.6793   -0.1241
            31  C1a C    -3.1862    0.7241
            32  C2b C    -4.1690    0.1586
            33  C2y C    -4.6552   -0.1207
            34  C1z C    -4.6552   -0.6897
            35  C2y C    -5.1483    0.1621
            36  C1x C    -5.1483   -0.9759
            37  C1a C    -4.5138   -1.2379
            38  C1a C    -4.1103   -0.8345
            39  C2x C    -5.6414   -0.1207
            40  C1a C    -5.1483    0.7276
            41  C5x C    -5.6414   -0.6897
            42  O5x O    -6.1345   -0.9759
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   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   10  12 2
            12   11  13 2
            13   12  14 1
            14   12  15 1
            15   14  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   19  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   24  26 1
            26   25  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   29  31 1
            31   30  32 1
            32   32  33 2
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 2
            39   35  40 1
            40   36  41 1
            41   41  42 2
            42    8  11 1
            43   39  41 1


entry: C08611
name: --- - Rubixanthin
formula: C40H56O
kcf:
ATOM        41
            1   C2y C    -4.2448   -0.0138
            2   C1z C    -4.6828    0.2414
            3   C2y C    -4.2448   -0.5241
            4   C2b C    -3.8069    0.2379
            5   C1x C    -5.1207   -0.0138
            6   C1a C    -4.9379    0.6793
            7   C1a C    -4.4310    0.6793
            8   C1x C    -4.6828   -0.7759
            9   C1a C    -3.8034   -0.7759
            10  C2b C    -3.3690   -0.0172
            11  C1y C    -5.1207   -0.5241
            12  C2c C    -2.9310    0.2345
            13  O1a O    -5.5621   -0.7724
            14  C2b C    -2.4897   -0.0207
            15  C1a C    -2.9276    0.7414
            16  C2b C    -2.0517    0.2310
            17  C2b C    -1.6138   -0.0241
            18  C2c C    -1.1759    0.2310
            19  C2b C    -0.7379   -0.0241
            20  C1a C    -1.1759    0.7379
            21  C2b C    -0.3000    0.2276
            22  C2b C     0.1379   -0.0276
            23  C2b C     0.5793    0.2241
            24  C2c C     1.0172   -0.0310
            25  C2b C     1.4552    0.2207
            26  C1a C     1.0138   -0.5379
            27  C2b C     1.8931   -0.0345
            28  C2b C     2.3310    0.2207
            29  C2c C     2.7690   -0.0345
            30  C2b C     3.2069    0.2172
            31  C1a C     2.7690   -0.5448
            32  C2b C     3.6448   -0.0379
            33  C2b C     4.0862    0.2138
            34  C2c C     4.5241   -0.0414
            35  C1b C     4.9621    0.2103
            36  C1a C     4.5207   -0.5483
            37  C1b C     5.3965   -0.0448
            38  C2b C     5.8379    0.2103
            39  C2c C     6.2759   -0.0448
            40  C1a C     6.7138    0.2069
            41  C1a C     6.2759   -0.5552
BOND        41
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            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   10  12 1
            12   11  13 1 #Up
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 2
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   37  38 1
            38   38  39 2
            39   39  40 1
            40   39  41 1
            41    8  11 1


entry: C08612
name: --- - Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)
formula: C32H39O20
kcf:
ATOM        52
            1   C8y C    -0.4483    2.1241
            2   C8y C    -0.4517    1.3276
            3   C8y C     0.2414    2.5069
            4   O2x O    -1.1276    2.5138 #+
            5   O2a O     0.1690    0.8966
            6   C8x C    -1.1345    0.9276
            7   C8x C     0.2414    3.3000
            8   C8x C     0.9276    2.1138
            9   C8y C    -1.8138    2.1276
            10  C1y C     0.1724    0.1345
            11  C8y C    -1.8172    1.3345
            12  C8y C     0.9310    3.7000
            13  C8x C     1.6138    2.5035
            14  C8x C    -2.5069    2.5172
            15  C1y C     0.8517   -0.2586
            16  O2x O    -0.5138   -0.2586
            17  C8y C    -2.5069    0.9310
            18  C8y C     1.6172    3.2966
            19  O1a O     0.9345    4.4724
            20  C8y C    -3.1966    2.1276
            21  O2a O     1.5379    0.1345
            22  C1y C     0.8517   -1.0448
            23  C1y C    -0.5138   -1.0448
            24  C8x C    -3.1966    1.3345
            25  O1a O    -2.5069    0.1379
            26  O1a O     2.3034    3.6931
            27  O1a O    -3.8931    2.5172
            28  C1y C     2.3586    0.6310
            29  C1y C     0.1724   -1.4448
            30  O1a O     1.5345   -1.4448
            31  C1b C    -1.2000   -1.4448
            32  C1y C     2.3586    1.4207
            33  O2x O     3.0483    0.2414
            34  O1a O     0.1724   -2.2310
            35  O2a O    -1.1966   -2.2690
            36  C1y C     3.0483    1.8207
            37  O1a O     1.6759    1.8207
            38  C1x C     3.7310    0.6310
            39  C1y C    -1.1793   -3.2897
            40  C1y C     3.7310    1.4207
            41  O1a O     3.0483    2.6138
            42  O2x O    -1.8586   -3.6862
            43  C1y C    -0.4966   -3.6862
            44  O1a O     4.4172    1.8207
            45  C1y C    -1.8586   -4.4793
            46  C1y C    -0.4966   -4.4793
            47  O1a O     0.1828   -3.2931
            48  C1y C    -1.1793   -4.8724
            49  C1b C    -2.5379   -4.8724
            50  O1a O     0.1828   -4.8724
            51  O1a O    -1.1793   -5.6552
            52  O1a O    -3.2310   -4.4793
BOND        57
            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    10   5 1 #Up
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   14  20 2
            20   15  21 1 #Down
            21   15  22 1
            22   16  23 1
            23   17  24 2
            24   17  25 1
            25   18  26 1
            26   20  27 1
            27   28  21 1 #Up
            28   22  29 1
            29   22  30 1 #Up
            30   23  31 1 #Up
            31   28  32 1
            32   28  33 1
            33   29  34 1 #Up
            34   31  35 1
            35   32  36 1
            36   32  37 1 #Down
            37   33  38 1
            38   39  35 1 #Up
            39   36  40 1
            40   36  41 1 #Up
            41   39  42 1
            42   39  43 1
            43   40  44 1 #Down
            44   42  45 1
            45   43  46 1
            46   43  47 1 #Down
            47   45  48 1
            48   45  49 1 #Up
            49   46  50 1 #Up
            50   48  51 1 #Down
            51   49  52 1
            52    9  11 2
            53   13  18 2
            54   20  24 1
            55   23  29 1
            56   38  40 1
            57   46  48 1


entry: C08613
name: --- - Torulene
formula: C40H54
kcf:
ATOM        40
            1   C2y C    -4.5448   -0.0345
            2   C1z C    -5.0000    0.2276
            3   C2y C    -4.5448   -0.5621
            4   C2b C    -4.0931    0.2276
            5   C1x C    -5.4552   -0.0345
            6   C1a C    -4.7414    0.6862
            7   C1a C    -5.2690    0.6862
            8   C1x C    -5.0000   -0.8241
            9   C1a C    -4.0897   -0.8241
            10  C2b C    -3.6379   -0.0379
            11  C1x C    -5.4552   -0.5621
            12  C2c C    -3.1828    0.2241
            13  C2b C    -2.7276   -0.0414
            14  C1a C    -3.1828    0.7483
            15  C2b C    -2.2724    0.2207
            16  C2b C    -1.8172   -0.0448
            17  C2c C    -1.3621    0.2172
            18  C2b C    -0.9103   -0.0448
            19  C1a C    -1.3621    0.7448
            20  C2b C    -0.4552    0.2138
            21  C2b C     0.0000   -0.0483
            22  C2b C     0.4552    0.2138
            23  C2c C     0.9103   -0.0517
            24  C2b C     1.3655    0.2103
            25  C1a C     0.9069   -0.5793
            26  C2b C     1.8207   -0.0552
            27  C2b C     2.2724    0.2069
            28  C2c C     2.7276   -0.0586
            29  C2b C     3.1828    0.2034
            30  C1a C     2.7276   -0.5828
            31  C2b C     3.6379   -0.0586
            32  C2b C     4.0931    0.2034
            33  C2c C     4.5483   -0.0621
            34  C2b C     5.0000    0.2000
            35  C1a C     4.5448   -0.5897
            36  C2b C     5.4552   -0.0655
            37  C2b C     5.9103    0.1966
            38  C2c C     6.3655   -0.0690
            39  C1a C     6.8207    0.1931
            40  C1a C     6.3655   -0.5931
BOND        40
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            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   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
            30   29  31 2
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   33  35 1
            35   34  36 2
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   38  40 1
            40    8  11 1


entry: C08614
name: --- - Violaxanthin - all-trans-Violaxanthin
formula: C40H56O4
kcf:
ATOM        44
            1   C1z C     4.6621    0.1310
            2   C1z C     4.6621    0.7000
            3   O2x O     4.1690    0.4207
            4   C1z C     5.1552   -0.1517
            5   C2b C     4.1724   -0.1552
            6   C1x C     5.1552    0.9828
            7   C1a C     4.1690    0.9862
            8   C1x C     5.6448    0.1310
            9   C1a C     5.4379   -0.6414
            10  C1a C     4.8690   -0.6414
            11  C2b C     3.6828    0.1276
            12  C1y C     5.6483    0.6966
            13  C2c C     3.1931   -0.1517
            14  O1a O     6.1379    0.9897
            15  C2b C     2.7000    0.1310
            16  C1a C     3.1897   -0.7207
            17  C2b C     2.2103   -0.1483
            18  C2b C     1.7172    0.1345
            19  C2c C     1.2276   -0.1448
            20  C2b C     0.7345    0.1379
            21  C1a C     1.2276   -0.7138
            22  C2b C     0.2448   -0.1414
            23  C2b C    -0.2448    0.1414
            24  C2b C    -0.7345   -0.1379
            25  C2c C    -1.2276    0.1448
            26  C2b C    -1.7172   -0.1379
            27  C1a C    -1.2241    0.7103
            28  C2b C    -2.2069    0.1448
            29  C2b C    -2.7000   -0.1345
            30  C2c C    -3.1897    0.1483
            31  C2b C    -3.6828   -0.1310
            32  C1a C    -3.1897    0.7172
            33  C2b C    -4.1690    0.1517
            34  C1z C    -4.6621   -0.1310
            35  C1z C    -4.6621   -0.7000
            36  O2x O    -4.1724   -0.4138
            37  C1z C    -5.1517    0.1517
            38  C1x C    -5.1517   -0.9862
            39  C1a C    -4.1690   -0.9828
            40  C1x C    -5.6483   -0.1310
            41  C1a C    -5.4448    0.6448
            42  C1a C    -4.8759    0.6448
            43  C1y C    -5.6483   -0.7000
            44  O1a O    -6.1379   -0.9862
BOND        47
            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 #Up
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 1 #Up
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33   34  33 1 #Up
            34   34  35 1
            35   34  36 1 #Down
            36   34  37 1
            37   35  38 1
            38   35  39 1 #Up
            39   37  40 1
            40   37  41 1
            41   37  42 1
            42   38  43 1
            43   43  44 1 #Up
            44    2   3 1 #Down
            45    8  12 1
            46   35  36 1 #Down
            47   40  43 1


entry: C08615
name: --- - alpha-Amyrin
formula: C30H50O
kcf:
ATOM        31
            1   C1z C    -0.0069   -0.5414
            2   C1z C     0.7069   -0.1276
            3   C1y C    -0.7207   -0.1207
            4   C1x C    -0.0103   -1.3690
            5   C1a C    -0.0172    0.2931
            6   C2y C     0.7172    0.6966
            7   C1x C     1.4172   -0.5517
            8   C1a C     0.7000   -0.9552
            9   C1z C    -1.4379   -0.5345
            10  C1x C    -0.7138    0.7069
            11  C1x C    -0.7276   -1.7793
            12  C1y C     1.4379    1.0966
            13  C2x C     0.0034    1.1138
            14  C1x C     2.1379   -0.1448
            15  C1y C    -1.4414   -1.3621
            16  C1x C    -2.1552   -0.1172
            17  C1a C    -1.4448    0.2966
            18  C1z C     2.1448    0.6759
            19  C1y C     1.4483    1.9207
            20  C1z C    -2.1552   -1.7759
            21  C1x C    -2.8759   -0.5345
            22  C1x C     2.8655    1.0759
            23  C1a C     2.8586    0.2621
            24  C1y C     2.1690    2.3241
            25  C1a C     0.8552    2.5138
            26  C1y C    -2.8759   -1.3621
            27  C1a C    -1.7483   -2.4931
            28  C1a C    -2.5793   -2.4931
            29  C1x C     2.8759    1.9000
            30  C1a C     2.1621    3.1552
            31  O1a O    -3.5966   -1.7724
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15    9  16 1
            16    9  17 1 #Up
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1
            26   20  27 1
            27   20  28 1
            28   22  29 1
            29   24  30 1 #Down
            30   26  31 1 #Up
            31   10  13 1
            32   11  15 1
            33   14  18 1
            34   21  26 1
            35   24  29 1


entry: C08616
name: --- - beta-Amyrin - beta-Amyrenol
formula: C30H50O
kcf:
ATOM        31
            1   C1z C    -0.0448   -0.5517
            2   C1z C     0.6724   -0.1414
            3   C1y C    -0.7586   -0.1310
            4   C1x C    -0.0448   -1.3793
            5   C1a C    -0.0517    0.2793
            6   C2y C     0.6828    0.6828
            7   C1x C     1.3828   -0.5621
            8   C1a C     0.6655   -0.9655
            9   C1z C    -1.4724   -0.5448
            10  C1x C    -0.7517    0.6966
            11  C1x C    -0.7655   -1.7897
            12  C1y C     1.4034    1.0862
            13  C2x C    -0.0310    1.1000
            14  C1x C     2.1034   -0.1586
            15  C1y C    -1.4759   -1.3724
            16  C1x C    -2.1897   -0.1276
            17  C1a C    -1.4828    0.2862
            18  C1z C     2.1103    0.6655
            19  C1x C     1.4138    1.9103
            20  C1z C    -2.1897   -1.7862
            21  C1x C    -2.9103   -0.5448
            22  C1x C     2.8310    1.0655
            23  C1a C     2.8241    0.2517
            24  C1z C     2.1345    2.3138
            25  C1y C    -2.9103   -1.3724
            26  C1a C    -1.9828   -2.5862
            27  C1a C    -2.6138   -2.5035
            28  C1x C     2.8414    1.8897
            29  C1a C     1.7103    3.0345
            30  C1a C     2.5379    3.0345
            31  O1a O    -3.6310   -1.7828
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15    9  16 1
            16    9  17 1 #Up
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   20  25 1
            25   20  26 1
            26   20  27 1
            27   22  28 1
            28   24  29 1
            29   24  30 1
            30   25  31 1 #Up
            31   10  13 1
            32   11  15 1
            33   14  18 1
            34   21  25 1
            35   24  28 1


entry: C08617
name: --- - Asiatic acid
formula: C30H48O5
kcf:
ATOM        35
            1   C1z C    -0.0621   -0.4690
            2   C1z C     0.6552   -0.0586
            3   C1y C    -0.7759   -0.0483
            4   C1x C    -0.0621   -1.2966
            5   C1a C    -0.0690    0.3621
            6   C2y C     0.6655    0.7655
            7   C1x C     1.3655   -0.4793
            8   C1a C     0.6483   -0.8828
            9   C1z C    -1.4966   -0.4621
            10  C1x C    -0.7690    0.7793
            11  C1x C    -0.7828   -1.7069
            12  C1y C     1.3862    1.1690
            13  C2x C    -0.0483    1.1828
            14  C1x C     2.0828   -0.0759
            15  C1y C    -1.5000   -1.2931
            16  C1x C    -2.2103   -0.0448
            17  C1a C    -1.5035    0.3655
            18  C1z C     2.0931    0.7483
            19  C1y C     1.3966    1.9931
            20  C1z C    -2.2103   -1.7035
            21  C1y C    -2.9276   -0.4621
            22  C1x C     2.8069    1.1483
            23  C6a C     2.8000    0.3345
            24  C1y C     2.1138    2.3966
            25  C1a C     0.8000    2.5828
            26  C1y C    -2.9276   -1.2931
            27  C1b C    -1.8035   -2.4207
            28  C1a C    -2.6310   -2.4207
            29  O1a O    -3.6483   -0.0448
            30  C1x C     2.8207    1.9724
            31  O6a O     3.5172    0.7552
            32  O6a O     2.7966   -0.4966
            33  C1a C     2.1103    3.2241
            34  O1a O    -3.6483   -1.7000
            35  O1a O    -0.9793   -2.4207
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15    9  16 1
            16    9  17 1 #Up
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1
            26   20  27 1 #Down
            27   20  28 1 #Up
            28   21  29 1 #Down
            29   22  30 1
            30   23  31 1
            31   23  32 2
            32   24  33 1 #Down
            33   26  34 1 #Up
            34   27  35 1
            35   10  13 1
            36   11  15 1
            37   14  18 1
            38   21  26 1
            39   24  30 1


entry: C08618
name: --- - Betulin
formula: C30H50O2
kcf:
ATOM        32
            1   C1y C    17.6822  -13.7496
            2   C1y C    16.9746  -14.1461
            3   C1z C    18.3898  -14.1668
            4   C1y C    17.6822  -12.9350
            5   C1z C    16.9642  -14.9572
            6   C1x C    16.2704  -13.7323
            7   C1x C    18.3684  -14.9745
            8   C1x C    19.0863  -13.7565
            9   C1b C    19.0898  -14.5710
            10  C1x C    19.0898  -12.9385
            11  C2c C    17.2677  -12.2240
            12  C1z C    16.2566  -15.3613
            13  C1x C    17.6615  -15.3751
            14  C1a C    16.9573  -15.7717
            15  C1x C    15.5628  -14.1358
            16  O1a O    19.9078  -14.5710
            17  C1a C    16.5566  -11.8171
            18  C2a C    17.8443  -11.6440
            19  C1y C    15.5559  -14.9503
            20  C1x C    16.2566  -16.1793
            21  C1a C    16.2497  -14.5434
            22  C1z C    14.8414  -15.3544
            23  C1x C    15.5490  -16.5828
            24  C1y C    14.8379  -16.1724
            25  C1x C    14.1406  -14.9469
            26  C1a C    14.8345  -14.5365
            27  C1z C    14.1406  -16.5793
            28  C1x C    13.4303  -15.3544
            29  C1y C    13.4303  -16.1724
            30  C1a C    13.7234  -17.2835
            31  C1a C    14.5414  -17.2835
            32  O1a O    12.7227  -16.5759
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   12  20 1
            20   12  21 1 #Up
            21   19  22 1
            22   20  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   24  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1
            30   27  31 1
            31   29  32 1 #Up
            32    7  13 1
            33    8  10 1
            34   15  19 1
            35   23  24 1
            36   28  29 1


entry: C08619
name: --- - Betulinic acid
formula: C30H48O3
kcf:
ATOM        33
            1   C1y C     1.2931    1.0448
            2   C1z C     1.9966    0.6310
            3   C1y C     0.5862    0.6448
            4   C1y C     1.2966    1.8552
            5   C1x C     1.9759   -0.1793
            6   C1x C     2.6966    1.0414
            7   C6a C     2.6897    0.2241
            8   C1z C     0.5759   -0.1621
            9   C1x C    -0.1103    1.0586
            10  C1x C     2.7000    1.8517
            11  C2c C     0.8793    2.5621
            12  C1x C     1.2724   -0.5724
            13  O6a O     3.2586    0.8034
            14  O6a O     2.6862   -0.5862
            15  C1z C    -0.1241   -0.5621
            16  C1a C     0.5690   -0.9690
            17  C1x C    -0.8172    0.6586
            18  C1a C     0.0931    2.7793
            19  C2a C     1.4552    3.1414
            20  C1y C    -0.8241   -0.1517
            21  C1x C    -0.1241   -1.3724
            22  C1a C    -0.1310    0.2552
            23  C1z C    -1.5276   -0.5552
            24  C1x C    -0.8310   -1.7759
            25  C1y C    -1.5310   -1.3655
            26  C1x C    -2.2310   -0.1483
            27  C1a C    -1.5379    0.2586
            28  C1z C    -2.2310   -1.7759
            29  C1x C    -2.9379   -0.5552
            30  C1y C    -2.9379   -1.3655
            31  C1a C    -1.8310   -2.4759
            32  C1a C    -2.6448   -2.4759
            33  O1a O    -3.6414   -1.7690
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    7  13 1
            13    7  14 2
            14    8  15 1
            15    8  16 1 #Down
            16    9  17 1
            17   11  18 1
            18   11  19 2
            19   15  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   23  26 1
            26   23  27 1 #Up
            27   25  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 1
            31   28  32 1
            32   30  33 1 #Up
            33    6  10 1
            34    8  12 1
            35   17  20 1
            36   24  25 1
            37   29  30 1


entry: C08620
name: --- - Cyanidin 3-O-rutinoside - Cyanidin 3-O-rhamnosylglucoside
formula: C27H31O15
comment: see also: [CPD:C04491]
kcf:
ATOM        42
            1   C8y C    -0.4724    1.4379
            2   C8y C    -0.4759    0.6172
            3   C8y C     0.2414    1.8414
            4   O2x O    -1.1759    1.8552 #+
            5   C8x C    -1.1828    0.2138
            6   O2a O     0.3276    0.1586
            7   C8x C     0.9414    1.4276
            8   C8x C     0.2414    2.6552
            9   C8y C    -1.8897    1.4448
            10  C8y C    -1.8931    0.6207
            11  C1y C     1.1172   -0.3724
            12  C8y C     1.6483    1.8310
            13  C8x C     0.9517    3.0586
            14  C8x C    -2.6000    1.8586
            15  C8y C    -2.6000    0.2172
            16  O2x O     1.0897   -1.1897
            17  C1y C     1.8414    0.0103
            18  C8y C     1.6552    2.6448
            19  O1a O     2.3552    1.4172
            20  C8y C    -3.3103    1.4448
            21  C8x C    -3.3103    0.6207
            22  O1a O    -2.6000   -0.6069
            23  C1y C     1.7828   -1.6241
            24  C1y C     2.5345   -0.4241
            25  O1a O     1.8724    0.8241
            26  O1a O     2.3655    3.0517
            27  O1a O    -4.0207    1.8586
            28  C1b C     1.7517   -2.4379
            29  C1y C     2.5035   -1.2414
            30  O1a O     3.2552   -0.0414
            31  O2a O     1.0690   -2.8172
            32  O1a O     3.1931   -1.6793
            33  C1y C     0.2517   -2.3138
            34  C1y C    -0.4690   -2.6931
            35  O2x O     0.2828   -1.4966
            36  C1y C    -1.1552   -2.2586
            37  O1a O    -0.4966   -3.5069
            38  C1y C    -0.4103   -1.0621
            39  C1y C    -1.1276   -1.4483
            40  O1a O    -1.8793   -2.6448
            41  C1a C    -0.3793   -0.2448
            42  O1a O    -1.8241   -1.0138
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   14  20 2
            20   15  21 2
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   17  25 1 #Down
            25   18  26 1
            26   20  27 1
            27   23  28 1 #Up
            28   23  29 1
            29   24  30 1 #Up
            30   28  31 1
            31   29  32 1 #Down
            32   33  31 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1 #Down
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Down
            40   38  41 1 #Down
            41   39  42 1 #Up
            42    9  10 2
            43   13  18 1
            44   20  21 1
            45   24  29 1
            46   38  39 1


entry: C08621
name: --- - Dammarenediol-I
formula: C30H52O2
kcf:
ATOM        32
            1   C1y C    -0.9862   -0.3172
            2   C1z C    -0.2862   -0.7276
            3   C1z C    -1.6897   -0.7172
            4   C1x C    -0.9793    0.4931
            5   C1z C     0.4138   -0.3276
            6   C1x C    -0.2862   -1.5379
            7   C1a C    -0.2931    0.0897
            8   C1y C    -1.6931   -1.5310
            9   C1x C    -2.3931   -0.3138
            10  C1a C    -1.6965    0.0931
            11  C1x C    -0.2724    0.8931
            12  C1y C     0.4241    0.4862
            13  C1x C     1.8138   -0.3379
            14  C1a C     0.4069   -1.1345
            15  C1x C    -0.9931   -1.9414
            16  C1z C    -2.3931   -1.9379
            17  C1x C    -3.0966   -0.7172
            18  C1y C     1.1310    0.8793
            19  C1x C     1.8241    0.4690
            20  C1y C    -3.0966   -1.5310
            21  C1a C    -1.9931   -2.6379
            22  C1a C    -2.8069   -2.6379
            23  C1d C     1.1276    1.6897
            24  O1a O    -3.8000   -1.9345
            25  C1b C     1.8241    2.1000
            26  C1a C     0.4207    2.1000
            27  O1a O     1.1241    2.5035
            28  C1b C     2.5276    1.6931
            29  C2b C     3.2276    2.1034
            30  C2c C     3.9276    1.7000
            31  C1a C     4.6310    2.1069
            32  C1a C     3.9310    0.8862
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   16  21 1
            21   16  22 1
            22   18  23 1
            23   20  24 1 #Up
            24   23  25 1
            25   23  26 1 #Up
            26   23  27 1 #Down
            27   25  28 1
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32    8  15 1
            33   11  12 1
            34   17  20 1
            35   18  19 1


entry: C08622
name: --- - Dipterocarpol
formula: C30H50O2
kcf:
ATOM        32
            1   C1y C    -0.9862   -0.3172
            2   C1z C    -0.2897   -0.7241
            3   C1z C    -1.6897   -0.7172
            4   C1x C    -0.9793    0.5000
            5   C1z C     0.4138   -0.3276
            6   C1x C    -0.2897   -1.5345
            7   C1a C    -0.2966    0.0897
            8   C1y C    -1.6931   -1.5310
            9   C1x C    -2.3931   -0.3138
            10  C1a C    -1.6965    0.0966
            11  C1x C    -0.2759    0.8966
            12  C1y C     0.4241    0.4862
            13  C1x C     1.8172   -0.3414
            14  C1a C     0.4069   -1.1379
            15  C1x C    -0.9931   -1.9414
            16  C1z C    -2.3931   -1.9379
            17  C1x C    -3.0966   -0.7172
            18  C1y C     1.1276    0.8828
            19  C1x C     1.8276    0.4690
            20  C5x C    -3.0966   -1.5310
            21  C1a C    -2.8069   -2.6379
            22  C1a C    -1.9931   -2.6379
            23  C1d C     1.1241    1.6965
            24  O5x O    -3.8034   -1.9379
            25  C1b C     1.8276    2.1000
            26  C1a C     0.4207    2.1034
            27  O1a O     1.1207    2.5103
            28  C1b C     2.5276    1.6931
            29  C2b C     3.2345    2.0966
            30  C2c C     3.9345    1.6897
            31  C1a C     4.6379    2.0931
            32  C1a C     3.9310    0.8759
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   16  21 1
            21   16  22 1
            22   18  23 1
            23   20  24 2
            24   23  25 1
            25   23  26 1 #Down
            26   23  27 1 #Up
            27   25  28 1
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32    8  15 1
            33   11  12 1
            34   17  20 1
            35   18  19 1


entry: C08623
name: --- - alpha-Elemolic acid
formula: C30H48O3
kcf:
ATOM        33
            1   C1z C     0.4276   -0.4276
            2   C2y C    -0.2759   -0.8276
            3   C1z C     0.4345    0.3793
            4   C1x C     1.8310   -0.4379
            5   C1a C     0.4207   -1.2414
            6   C2y C    -0.9759   -0.4172
            7   C1x C    -0.2759   -1.6379
            8   C1y C     1.1379    0.7828
            9   C1x C    -0.2621    0.7931
            10  C1a C     0.4276    1.1931
            11  C1x C     1.8345    0.3724
            12  C1z C    -1.6793   -0.8207
            13  C1x C    -0.9690    0.3931
            14  C1x C    -0.9828   -2.0414
            15  C1c C     1.1345    1.5931
            16  C1y C    -1.6828   -1.6310
            17  C1x C    -2.3828   -0.4138
            18  C1a C    -1.6862   -0.0069
            19  C1b C     1.8276    2.0000
            20  C6a C     0.4241    1.9931
            21  C1z C    -2.3828   -2.0414
            22  C1x C    -3.0862   -0.8207
            23  C1b C     2.5345    1.6000
            24  O6a O    -0.2793    1.6000
            25  O6a O     0.4207    2.8103
            26  C1y C    -3.0862   -1.6310
            27  C1a C    -1.9828   -2.7414
            28  C1a C    -2.7966   -2.7414
            29  C2b C     3.2345    2.0035
            30  O1a O    -3.7931   -2.0345
            31  C2c C     3.9345    1.6035
            32  C1a C     4.6379    2.0069
            33  C1a C     3.9345    0.7897
BOND        36
            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
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   12  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 1
            27   21  28 1
            28   23  29 1
            29   26  30 1 #Down
            30   29  31 2
            31   31  32 1
            32   31  33 1
            33    8  11 1
            34    9  13 1
            35   14  16 1
            36   22  26 1


entry: C08624
name: --- - Euphol
formula: C30H50O
kcf:
ATOM        31
            1   C2y C    -0.2724   -0.6862
            2   C1z C     0.4276   -0.2897
            3   C2y C    -0.9724   -0.2759
            4   C1x C    -0.2724   -1.4966
            5   C1z C     0.4345    0.5276
            6   C1x C     1.8414   -0.3034
            7   C1a C     0.4207   -1.1035
            8   C1z C    -1.6793   -0.6793
            9   C1x C    -0.9655    0.5379
            10  C1x C    -0.9793   -1.9035
            11  C1y C     1.1483    0.9241
            12  C1x C    -0.2586    0.9345
            13  C1a C     0.4310    1.3379
            14  C1x C     1.8483    0.5103
            15  C1y C    -1.6828   -1.4897
            16  C1x C    -2.3828   -0.2724
            17  C1a C    -1.6862    0.1345
            18  C1c C     1.1414    1.7379
            19  C1z C    -2.3828   -1.9000
            20  C1x C    -3.0862   -0.6793
            21  C1b C     1.8379    2.1448
            22  C1a C     0.4310    2.1448
            23  C1y C    -3.0862   -1.4897
            24  C1a C    -1.9793   -2.6000
            25  C1a C    -2.7931   -2.6000
            26  C1b C     2.5414    1.7414
            27  O1a O    -3.7897   -1.8931
            28  C2b C     3.2414    2.1483
            29  C2c C     3.9414    1.7448
            30  C1a C     4.6448    2.1552
            31  C1a C     3.9414    0.9310
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   11  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   19  24 1
            24   19  25 1
            25   21  26 1
            26   23  27 1 #Up
            27   26  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31    9  12 1
            32   10  15 1
            33   11  14 1
            34   20  23 1


entry: C08625
name: --- - Fernene
formula: C30H50
kcf:
ATOM        30
            1   C1z C     0.4310   -0.0034
            2   C1z C     0.4414    0.8034
            3   C1y C    -0.2690   -0.4103
            4   C1x C     1.1310   -0.4207
            5   C1a C     0.4241   -0.8138
            6   C1y C     1.1448    1.2000
            7   C1x C    -0.2552    1.2103
            8   C1a C     0.4379    1.6172
            9   C2y C    -0.9690    0.0034
            10  C1x C    -0.2690   -1.2207
            11  C1x C     1.8310   -0.0207
            12  C1z C     1.8483    0.7862
            13  C1x C     1.1483    2.0138
            14  C2x C    -0.9621    0.8138
            15  C1z C    -1.6724   -0.4000
            16  C1x C    -0.9759   -1.6207
            17  C1y C     2.5448    1.1966
            18  C1a C     1.8414    1.6000
            19  C1x C     2.5483    2.0103
            20  C1y C    -1.6759   -1.2138
            21  C1x C    -2.3759    0.0069
            22  C1a C    -1.6793    0.4103
            23  C1c C     2.7517    0.4103
            24  C1z C    -2.3759   -1.6172
            25  C1x C    -3.0793   -0.4000
            26  C1a C     2.3414   -0.2897
            27  C1a C     3.5379    0.2034
            28  C1x C    -3.0793   -1.2138
            29  C1a C    -1.9759   -2.3207
            30  C1a C    -2.7897   -2.3207
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 1
            19   15  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   17  23 1 #Down
            23   20  24 1
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   24  30 1
            30    9  14 2
            31   11  12 1
            32   16  20 1
            33   17  19 1
            34   25  28 1


entry: C08626
name: --- - Friedelin
formula: C30H50O
kcf:
ATOM        31
            1   C1z C     0.5966   -0.1483
            2   C1z C     0.6069    0.6759
            3   C1y C    -0.1207   -0.5621
            4   C1x C     1.3069   -0.5724
            5   C1a C     0.5897   -0.9724
            6   C1y C     1.3276    1.0759
            7   C1x C    -0.1069    1.0931
            8   C1a C     0.6000    1.5069
            9   C1z C    -0.8345   -0.1379
            10  C1x C    -0.1207   -1.3897
            11  C1x C     2.0276   -0.1655
            12  C1z C     2.0345    0.6586
            13  C1x C     1.3379    1.9000
            14  C1x C    -0.8276    0.6862
            15  C1y C    -1.5552   -0.5517
            16  C1a C    -0.8414   -0.9655
            17  C1x C    -0.8414   -1.7966
            18  C1x C     2.7552    1.0586
            19  C1a C     2.7483    0.2414
            20  C1z C     2.0586    2.3034
            21  C1z C    -1.5586   -1.3828
            22  C1x C    -2.2655   -0.1379
            23  C1x C     2.7655    1.8828
            24  C1a C     1.6345    3.0276
            25  C1a C     2.4655    3.0276
            26  C1y C    -2.2655   -1.7931
            27  C1a C    -1.5655   -2.2069
            28  C1x C    -2.9862   -0.5517
            29  C5x C    -2.9862   -1.3828
            30  C1a C    -2.2724   -2.6241
            31  O5x O    -3.7069   -1.7897
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   15  21 1
            21   15  22 1
            22   18  23 1
            23   20  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 1 #Up
            27   22  28 1
            28   26  29 1
            29   26  30 1 #Up
            30   29  31 2
            31    9  14 1
            32   11  12 1
            33   17  21 1
            34   20  23 1
            35   28  29 1


entry: C08627
name: --- - Hopane-29-acetate
formula: C32H54O2
kcf:
ATOM        34
            1   C1y C    -1.4103    0.2138
            2   C1z C    -0.7069   -0.2000
            3   C1z C    -2.1207   -0.1897
            4   C1x C    -1.4034    1.0276
            5   C1z C    -0.0034    0.2034
            6   C1x C    -0.7069   -1.0138
            7   C1a C    -0.7172    0.6207
            8   C1y C    -2.1241   -1.0069
            9   C1x C    -2.8241    0.2172
            10  C1a C    -2.1276    0.6241
            11  C1x C    -0.6931    1.4310
            12  C1y C     0.0069    1.0172
            13  C1x C     0.6931   -0.2103
            14  C1a C    -0.0103   -0.6069
            15  C1x C    -1.4172   -1.4207
            16  C1z C    -2.8241   -1.4172
            17  C1x C    -3.5310   -0.1897
            18  C1z C     0.7103    1.4138
            19  C1x C     1.4034    0.1862
            20  C1x C    -3.5310   -1.0069
            21  C1a C    -3.2414   -2.1207
            22  C1a C    -2.4241   -2.1207
            23  C1y C     1.4207    1.0000
            24  C1x C     0.7103    2.2310
            25  C1a C     0.7103    0.6000
            26  C1y C     2.1172    1.4103
            27  C1x C     2.1241    2.2276
            28  C1c C     2.3241    0.6241
            29  C1b C     3.0345    0.2172
            30  C1a C     1.6172    0.2207
            31  O7a O     3.0345   -0.5966
            32  C7a C     3.7379   -1.0000
            33  C1a C     3.7379   -1.8103
            34  O7a O     4.4414   -0.5862
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   16  21 1
            21   16  22 1
            22   18  23 1
            23   18  24 1
            24   18  25 1 #Down
            25   23  26 1
            26   24  27 1
            27   26  28 1 #Down
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34    8  15 1
            35   11  12 1
            36   17  20 1
            37   19  23 1
            38   26  27 1


entry: C08628
name: --- - Lupeol
formula: C30H50O
kcf:
ATOM        31
            1   C1z C     0.7448   -0.1690
            2   C1y C     0.7552    0.6414
            3   C1z C     0.0448   -0.5690
            4   C1x C     1.4414   -0.5793
            5   C1a C     0.7379   -0.9793
            6   C1y C     1.4621    1.0345
            7   C1x C     0.0586    1.0517
            8   C1y C    -0.6517   -0.1586
            9   C1x C     0.0448   -1.3793
            10  C1a C     0.0379    0.2483
            11  C1x C     2.1448   -0.1828
            12  C1z C     2.1655    0.6241
            13  C1y C     1.4655    1.8517
            14  C1x C    -0.6483    0.6552
            15  C1z C    -1.3586   -0.5621
            16  C1x C    -0.6586   -1.7862
            17  C1x C     2.8655    1.0310
            18  C1a C     2.8552    0.2172
            19  C1x C     2.8690    1.8448
            20  C2c C     1.2483    2.6379
            21  C1y C    -1.3621   -1.3724
            22  C1x C    -2.0586   -0.1586
            23  C1a C    -1.3655    0.2517
            24  C1a C     0.5414    3.0483
            25  C2a C     1.8241    3.2172
            26  C1z C    -2.0586   -1.7828
            27  C1x C    -2.7655   -0.5621
            28  C1y C    -2.7655   -1.3724
            29  C1a C    -1.6621   -2.4828
            30  C1a C    -2.4759   -2.4828
            31  O1a O    -3.4724   -1.7793
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Down
            20   15  21 1
            21   15  22 1
            22   15  23 1 #Up
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 1
            27   26  28 1
            28   26  29 1
            29   26  30 1
            30   28  31 1 #Up
            31    8  14 1
            32   11  12 1
            33   16  21 1
            34   17  19 1
            35   27  28 1


entry: C08629
name: --- - Cyanidin 3,5,3'-tri-O-glucoside
formula: C33H41O21
kcf:
ATOM        54
            1   C8y C     0.4828    0.3310
            2   C8y C     0.4793   -0.4897
            3   C8y C     1.1931    0.7414
            4   O2x O    -0.2276    0.7483 #+
            5   C8x C    -0.2345   -0.8931
            6   O2a O     1.1862   -0.9000
            7   C8x C     1.1966    1.5621
            8   C8x C     1.9000    0.3241
            9   C8y C    -0.9414    0.3379
            10  C8y C    -0.9414   -0.4828
            11  C1y C     2.0310   -1.3345
            12  C8y C     1.9069    1.9655
            13  C8x C     2.6138    0.7345
            14  C8x C    -1.6517    0.7517
            15  C8y C    -1.6517   -0.8897
            16  O2x O     2.0621   -2.1517
            17  C1y C     2.7276   -0.8966
            18  O2a O     1.9069    2.7897
            19  C8y C     2.6172    1.5552
            20  C8y C    -2.3621    0.3379
            21  O2a O    -1.6483   -1.7069
            22  C8x C    -2.3621   -0.4828
            23  C1y C     2.7862   -2.5345
            24  C1y C     3.4517   -1.2828
            25  O1a O     2.6966   -0.0759
            26  C1y C     1.0862    3.3241
            27  O1a O     3.3276    1.9586
            28  O1a O    -3.0724    0.7517
            29  C1y C    -2.4345   -2.2310
            30  C1y C     3.4793   -2.1034
            31  C1b C     2.8172   -3.3552
            32  O1a O     4.1448   -0.8448
            33  O2x O     1.0724    4.1379
            34  C1y C     0.3828    2.9000
            35  O2x O    -3.1414   -1.8241
            36  C1y C    -2.4345   -3.0517
            37  O1a O     4.2034   -2.4862
            38  O1a O     2.1207   -3.7931
            39  C1y C     0.3552    4.5345
            40  C1y C    -0.3310    3.2966
            41  O1a O     0.4000    2.0793
            42  C1y C    -3.8552   -2.2310
            43  C1y C    -3.1414   -3.4655
            44  O1a O    -1.7241   -3.4655
            45  C1y C    -0.3483    4.1138
            46  C1b C     0.3414    5.3552
            47  O1a O    -1.0345    2.8724
            48  C1y C    -3.8552   -3.0517
            49  C1b C    -4.5655   -1.8241
            50  O1a O    -3.1414   -4.2862
            51  O1a O    -1.0655    4.5103
            52  O1a O     1.0414    5.7828
            53  O1a O    -4.5655   -3.4655
            54  O1a O    -5.2759   -2.2310
BOND        59
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   14  20 2
            20   15  21 1
            21   15  22 2
            22   16  23 1
            23   17  24 1
            24   17  25 1 #Down
            25   26  18 1 #Up
            26   19  27 1
            27   20  28 1
            28   29  21 1 #Up
            29   23  30 1
            30   23  31 1 #Up
            31   24  32 1 #Up
            32   26  33 1
            33   26  34 1
            34   29  35 1
            35   29  36 1
            36   30  37 1 #Down
            37   31  38 1
            38   33  39 1
            39   34  40 1
            40   34  41 1 #Down
            41   35  42 1
            42   36  43 1
            43   36  44 1 #Down
            44   39  45 1
            45   39  46 1 #Up
            46   40  47 1 #Up
            47   42  48 1
            48   42  49 1 #Up
            49   43  50 1 #Up
            50   45  51 1 #Down
            51   46  52 1
            52   48  53 1 #Down
            53   49  54 1
            54    9  10 2
            55   13  19 2
            56   20  22 1
            57   24  30 1
            58   40  45 1
            59   43  48 1


entry: C08630
name: --- - Lupeol acetate - 3-Acetyllupeol
formula: C32H52O2
kcf:
ATOM        34
            1   C1z C     1.1414   -0.0552
            2   C1y C     1.1483    0.7586
            3   C1z C     0.4379   -0.4552
            4   C1x C     1.8345   -0.4655
            5   C1a C     1.1345   -0.8621
            6   C1y C     1.8517    1.1483
            7   C1x C     0.4517    1.1655
            8   C1y C    -0.2586   -0.0448
            9   C1x C     0.4379   -1.2655
            10  C1a C     0.4310    0.3621
            11  C1x C     2.5379   -0.0655
            12  C1z C     2.5517    0.7379
            13  C1y C     1.8517    1.9586
            14  C1x C    -0.2517    0.7690
            15  C1z C    -0.9655   -0.4448
            16  C1x C    -0.2655   -1.6690
            17  C1x C     3.2552    1.1448
            18  C1a C     3.2448    0.3379
            19  C1x C     3.2552    1.9552
            20  C2c C     1.6379    2.7483
            21  C1y C    -0.9690   -1.2586
            22  C1x C    -1.6655   -0.0414
            23  C1a C    -0.9759    0.3655
            24  C1a C     0.8517    2.9655
            25  C2a C     2.2138    3.3276
            26  C1z C    -1.6655   -1.6655
            27  C1x C    -2.3759   -0.4448
            28  C1y C    -2.3759   -1.2586
            29  C1a C    -2.0828   -2.3655
            30  C1a C    -1.2690   -2.3655
            31  O7a O    -3.0793   -1.6621
            32  C7a C    -3.7862   -1.2552
            33  C1a C    -4.4897   -1.6586
            34  O7a O    -3.7897   -0.4414
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Down
            20   15  21 1
            21   15  22 1
            22   15  23 1 #Up
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 1
            27   26  28 1
            28   26  29 1
            29   26  30 1
            30   28  31 1 #Up
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34    8  14 1
            35   11  12 1
            36   16  21 1
            37   17  19 1
            38   27  28 1


entry: C08631
name: --- - Messagenin
formula: C30H50O2
kcf:
ATOM        32
            1   C1y C     1.3517    1.0241
            2   C1y C     0.6448    0.6276
            3   C1z C     2.0552    0.6103
            4   C1y C     1.3552    1.8345
            5   C1z C     0.6345   -0.1828
            6   C1x C    -0.0517    1.0379
            7   C1x C     2.0345   -0.1966
            8   C1x C     2.7552    1.0172
            9   C1b C     2.7586    0.2034
            10  C1x C     2.7586    1.8310
            11  C2c C     1.1414    2.6241
            12  C1z C    -0.0655   -0.5828
            13  C1x C     1.3345   -0.5931
            14  C1a C     0.6276   -0.9897
            15  C1x C    -0.7552    0.6414
            16  O1a O     3.4586    0.6172
            17  C1a C     0.3517    2.8414
            18  C2a C     1.7172    3.2034
            19  C1y C    -0.7621   -0.1724
            20  C1x C    -0.0655   -1.3931
            21  C1a C    -0.0724    0.2345
            22  C1z C    -1.4690   -0.5759
            23  C1x C    -0.7690   -1.8000
            24  C1y C    -1.4724   -1.3862
            25  C1x C    -2.1690   -0.1690
            26  C1a C    -1.4759    0.2379
            27  C1z C    -2.1690   -1.7966
            28  C1x C    -2.8759   -0.5759
            29  C1y C    -2.8759   -1.3862
            30  C1a C    -1.7724   -2.4966
            31  C1a C    -2.5862   -2.4966
            32  O1a O    -3.5793   -1.7897
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   12  20 1
            20   12  21 1 #Up
            21   19  22 1
            22   20  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   24  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1
            30   27  31 1
            31   29  32 1 #Up
            32    7  13 1
            33    8  10 1
            34   15  19 1
            35   23  24 1
            36   28  29 1


entry: C08632
name: --- - Papyriferic acid
formula: C35H56O8
kcf:
ATOM        43
            1   C1y C     1.4690    0.1586
            2   C1z C     1.4655   -0.6552
            3   C1y C     2.1724    0.5621
            4   C1y C     0.7690    0.5690
            5   C1z C     0.7552   -1.0448
            6   C1x C     2.8690   -0.6621
            7   C1a C     1.4586   -1.4621
            8   C1z C     2.1690    1.3897
            9   C1x C     2.8724    0.1517
            10  C1x C     0.0655    0.1690
            11  O7a O     0.7759    1.3966
            12  C1y C     0.0586   -0.6379
            13  C1x C     0.7552   -1.8552
            14  C1a C     0.7483   -0.2310
            15  O2x O     1.9138    2.1724
            16  C1x C     2.9931    1.3897
            17  C1a C     1.4448    1.8000
            18  C7a C     0.0621    1.8138
            19  C1z C    -0.6345   -1.0379
            20  C1x C     0.0517   -2.2552
            21  C1y C     2.5793    2.6586
            22  C1x C     3.2483    2.1724
            23  C1a C    -0.6552    1.4069
            24  O7a O     0.0690    2.6448
            25  C1y C    -0.6379   -1.8483
            26  C1x C    -1.3345   -0.6379
            27  C1a C    -0.6414   -0.2241
            28  C1d C     2.5655    3.4897
            29  C1z C    -1.3345   -2.2517
            30  C1x C    -2.0379   -1.0379
            31  C1a C     3.2759    3.9172
            32  C1a C     1.8448    3.8931
            33  O1a O     2.5552    4.3172
            34  C1y C    -2.0379   -1.8483
            35  C1a C    -1.7483   -2.9483
            36  C1a C    -0.9828   -2.9483
            37  O7a O    -2.7448   -2.2483
            38  C7a C    -3.4379   -1.8448
            39  C1b C    -4.1379   -2.2448
            40  O7a O    -3.4379   -1.0379
            41  C6a C    -4.8345   -1.8414
            42  O6a O    -5.5345   -2.2379
            43  O6a O    -4.8310   -1.0310
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Up
            14    8  15 1 #Up
            15    8  16 1
            16    8  17 1 #Down
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   15  21 1
            21   16  22 1
            22   18  23 1
            23   18  24 2
            24   19  25 1
            25   19  26 1
            26   19  27 1 #Up
            27   21  28 1 #Up
            28   25  29 1
            29   26  30 1
            30   28  31 1
            31   28  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1
            35   29  36 1
            36   34  37 1 #Down
            37   37  38 1
            38   38  39 1
            39   38  40 2
            40   39  41 1
            41   41  42 1
            42   41  43 2
            43    6   9 1
            44   10  12 1
            45   20  25 1
            46   21  22 1
            47   30  34 1


entry: C08633
name: --- - Pristimerin
formula: C30H40O4
kcf:
ATOM        34
            1   C1z C     0.4207   -0.5172
            2   C1z C     0.4310    0.3069
            3   C2y C    -0.2966   -0.9241
            4   C1x C     1.1276   -0.9379
            5   C1a C     0.4138   -1.3414
            6   C1y C     1.1517    0.7138
            7   C1x C    -0.2828    0.7276
            8   C1a C     0.4241    1.1379
            9   C1z C    -1.0103   -0.5069
            10  C2x C    -0.2966   -1.7517
            11  C1x C     1.8448   -0.5345
            12  C1z C     1.8552    0.2897
            13  C1x C     1.1621    1.5379
            14  C1x C    -1.0035    0.3172
            15  C2y C    -1.7310   -0.9172
            16  C1a C    -1.0172   -1.3345
            17  C2x C    -1.0172   -2.1655
            18  C1x C     2.5724    0.6931
            19  C1a C     2.5655   -0.1207
            20  C1z C     1.8759    1.9345
            21  C2y C    -1.7345   -1.7483
            22  C2x C    -2.4448   -0.5069
            23  C1x C     2.5862    1.5172
            24  C7a C     2.0931    2.7414
            25  C1a C     1.2897    2.5276
            26  C2y C    -2.4448   -2.1621
            27  C5x C    -3.1655   -0.9172
            28  O7a O     2.8103    3.1586
            29  O7a O     1.6724    3.4621
            30  C2y C    -3.1655   -1.7483
            31  C1a C    -2.4448   -2.9931
            32  O5x O    -3.8862   -0.5034
            33  C1a C     3.5207    2.7414
            34  O1a O    -3.8862   -2.1655
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 2
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   15  21 1
            21   15  22 2
            22   18  23 1
            23   20  24 1 #Down
            24   20  25 1 #Up
            25   21  26 1
            26   22  27 1
            27   24  28 1
            28   24  29 2
            29   26  30 2
            30   26  31 1
            31   27  32 2
            32   28  33 1
            33   30  34 1
            34    9  14 1
            35   11  12 1
            36   17  21 2
            37   20  23 1
            38   27  30 1


entry: C08634
name: --- - Sapelin A
formula: C30H50O4
kcf:
ATOM        34
            1   C1z C     0.6621   -0.9448
            2   C2y C    -0.0414   -1.3448
            3   C1z C     0.6690   -0.1310
            4   C1x C     2.0724   -0.9517
            5   C1a C     0.6586   -1.7586
            6   C1y C    -0.7414   -0.9310
            7   C2x C    -0.0414   -2.1552
            8   C1y C     1.3759    0.2724
            9   C1x C    -0.0276    0.2759
            10  C1a C     0.6621    0.6793
            11  C1x C     2.0793   -0.1379
            12  C1z C    -1.4448   -1.3345
            13  C1x C    -0.7345   -0.1207
            14  C1x C    -0.7483   -2.5552
            15  C1y C     1.3724    1.0862
            16  C1y C    -1.4483   -2.1483
            17  C1x C    -2.1483   -0.9276
            18  C1a C    -1.4517   -0.5241
            19  C1x C     2.0724    1.4931
            20  C1x C     0.6621    1.4862
            21  C1z C    -2.1483   -2.5517
            22  C1x C    -2.8517   -1.3345
            23  C1y C     2.0655    2.3069
            24  O2x O     0.6586    2.3000
            25  C1y C    -2.8517   -2.1483
            26  C1a C    -2.5655   -3.2621
            27  C1a C    -1.7828   -3.2621
            28  C1y C     1.3621    2.7103
            29  O1a O     2.7724    2.7207
            30  O1a O    -3.5586   -2.5483
            31  C1d C     1.3552    3.5276
            32  C1a C     0.6483    3.9310
            33  C1a C     2.0552    3.9345
            34  O1a O     1.3517    4.3379
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   12  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1
            26   21  27 1
            27   23  28 1
            28   23  29 1 #Down
            29   25  30 1 #Down
            30   28  31 1 #Up
            31   31  32 1
            32   31  33 1
            33   31  34 1
            34    8  11 1
            35    9  13 1
            36   14  16 1
            37   22  25 1
            38   24  28 1


entry: C08635
name: --- - Taccalonolide A
formula: C36H46O14
kcf:
ATOM        50
            1   C1z C     0.2828    0.1552
            2   C1y C     0.2759   -0.6586
            3   C1y C     0.9966    0.5517
            4   C1y C    -0.4172    0.5586
            5   C1a C     0.2793    0.9690
            6   C1y C    -0.4276   -1.0586
            7   C1y C     1.6897   -0.6724
            8   C1y C     1.6897    0.1414
            9   C1y C     1.0035    1.3655
            10  C1y C    -1.1207    0.1586
            11  O7a O    -0.4241    1.3724
            12  C1y C    -1.1241   -0.6483
            13  C1y C    -0.4276   -1.8690
            14  O7a O     2.3862   -1.0793
            15  C1z C     2.3966    0.5379
            16  C2x C     1.7103    1.7586
            17  C1a C     0.4379    1.7035
            18  O7a O    -1.8241    0.5690
            19  C7a C    -0.4621    2.1862
            20  C1z C    -1.8310   -1.0586
            21  C5x C    -1.1241   -2.2724
            22  O1a O     0.2724   -2.2724
            23  C7a C     2.3828   -1.9103
            24  C2y C     2.4069    1.3483
            25  C1z C     3.7897    0.5172
            26  C1a C     2.3862   -0.2690
            27  C7a C    -1.8241    1.3828
            28  C1a C     0.2207    2.6276
            29  O7a O    -1.1793    2.5586
            30  C1y C    -2.5310   -0.6483
            31  C1y C    -1.8310   -1.8690
            32  C1a C    -1.8379   -0.2448
            33  O5x O    -1.1345   -3.0897
            34  C1a C     3.0966   -2.3241
            35  O7a O     1.6621   -2.3172
            36  O7x O     3.1069    1.7448
            37  C7x C     3.8034    1.3310
            38  C1a C     4.4897    0.1103
            39  O1a O     3.7828   -0.2966
            40  C1a C    -2.5207    1.7862
            41  O7a O    -1.1207    1.7897
            42  C1y C    -3.2379   -1.0517
            43  O7a O    -2.5276    0.1621
            44  C1x C    -2.5310   -2.2724
            45  O7x O     4.5138    1.7241
            46  C1y C    -3.2379   -1.8690
            47  O2x O    -3.9483   -1.4621
            48  C7a C    -3.2379    0.5655
            49  C1a C    -3.9414    0.1621
            50  O7a O    -3.2414    1.3828
BOND        56
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1 #Down
            14    8  15 1
            15    9  16 1
            16    9  17 1 #Down
            17   10  18 1 #Down
            18   11  19 1
            19   12  20 1
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1
            23   15  24 1
            24   15  25 1
            25   15  26 1 #Up
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   20  30 1
            30   20  31 1
            31   20  32 1 #Up
            32   21  33 2
            33   23  34 1
            34   23  35 2
            35   24  36 1
            36   25  37 1
            37   25  38 1 #Down
            38   25  39 1 #Up
            39   27  40 1
            40   27  41 2
            41   30  42 1
            42   30  43 1 #Down
            43   31  44 1
            44   37  45 2
            45   42  46 1
            46   42  47 1
            47   43  48 1
            48   48  49 1
            49   48  50 2
            50    7   8 1
            51   10  12 1
            52   16  24 2
            53   21  31 1
            54   36  37 1
            55   44  46 1
            56   46  47 1


entry: C08636
name: --- - Taraxasterol
formula: C30H50O
kcf:
ATOM        31
            1   C1z C    -0.0034   -0.5345
            2   C1z C     0.7103   -0.1241
            3   C1y C    -0.7172   -0.1138
            4   C1x C    -0.0034   -1.3621
            5   C1a C    -0.0138    0.2966
            6   C1y C     0.7207    0.7000
            7   C1x C     1.4207   -0.5448
            8   C1a C     0.7034   -0.9483
            9   C1z C    -1.4345   -0.5276
            10  C1x C    -0.7103    0.7138
            11  C1x C    -0.7241   -1.7724
            12  C1y C     1.4414    1.1035
            13  C1x C     0.0069    1.1172
            14  C1x C     2.1414   -0.1414
            15  C1y C    -1.4379   -1.3586
            16  C1x C    -2.1517   -0.1103
            17  C1a C    -1.4414    0.3000
            18  C1z C     2.1483    0.6828
            19  C1y C     1.4517    1.9276
            20  C1z C    -2.1517   -1.7690
            21  C1x C    -2.8724   -0.5276
            22  C1x C     2.8690    1.0828
            23  C1a C     2.8621    0.2690
            24  C2y C     2.1724    2.3310
            25  C1a C     0.7276    2.3414
            26  C1y C    -2.8724   -1.3586
            27  C1a C    -1.7448   -2.4862
            28  C1a C    -2.5759   -2.4862
            29  C1x C     2.8793    1.9069
            30  C2a C     2.1828    3.1586
            31  O1a O    -3.5931   -1.7655
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15    9  16 1
            16    9  17 1 #Up
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   20  27 1
            27   20  28 1
            28   22  29 1
            29   24  30 2
            30   26  31 1 #Up
            31   10  13 1
            32   11  15 1
            33   14  18 1
            34   21  26 1
            35   24  29 1


entry: C08637
name: --- - Taraxerol
formula: C30H50O
kcf:
ATOM        31
            1   C2y C     0.6655   -0.2241
            2   C1z C    -0.0517   -0.6345
            3   C1z C     0.6759    0.6034
            4   C2x C     1.3759   -0.6448
            5   C1y C    -0.7655   -0.2138
            6   C1x C    -0.0517   -1.4621
            7   C1a C    -0.0586    0.1966
            8   C1y C     1.3966    1.0035
            9   C1x C    -0.0379    1.0207
            10  C1a C     0.6690    1.4310
            11  C1x C     2.0966   -0.2414
            12  C1z C    -1.4793   -0.6276
            13  C1x C    -0.7586    0.6138
            14  C1x C    -0.7724   -1.8724
            15  C1z C     2.1034    0.5828
            16  C1x C     1.4069    1.8276
            17  C1y C    -1.4828   -1.4552
            18  C1x C    -2.1966   -0.2103
            19  C1a C    -1.4897    0.2034
            20  C1x C     2.8241    0.9828
            21  C1a C     2.8172    0.1690
            22  C1z C     2.1276    2.2310
            23  C1z C    -2.1966   -1.8690
            24  C1x C    -2.9172   -0.6276
            25  C1x C     2.8345    1.8069
            26  C1a C     1.7035    2.9517
            27  C1a C     2.5345    2.9517
            28  C1y C    -2.9172   -1.4552
            29  C1a C    -1.7931   -2.5862
            30  C1a C    -2.6207   -2.5862
            31  O1a O    -3.6379   -1.8655
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16   12  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   15  20 1
            20   15  21 1 #Up
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   20  25 1
            25   22  26 1
            26   22  27 1
            27   23  28 1
            28   23  29 1
            29   23  30 1
            30   28  31 1 #Up
            31    9  13 1
            32   11  15 1
            33   14  17 1
            34   22  25 1
            35   24  28 1


entry: C08638
name: --- - Tingenone
formula: C28H36O3
kcf:
ATOM        31
            1   C1z C     0.6207   -0.1966
            2   C1z C     0.6310    0.6310
            3   C2y C    -0.0966   -0.6069
            4   C1x C     1.3276   -0.6172
            5   C1a C     0.6103   -1.0207
            6   C1y C     1.3483    1.0310
            7   C1x C    -0.0828    1.0483
            8   C1a C     0.6241    1.4586
            9   C1z C    -0.8103   -0.1862
            10  C2x C    -0.0966   -1.4345
            11  C1x C     2.0483   -0.2138
            12  C1z C     2.0586    0.6103
            13  C1x C     1.3621    1.8552
            14  C1x C    -0.8034    0.6414
            15  C2y C    -1.5310   -0.6000
            16  C1a C    -0.8172   -1.0103
            17  C2x C    -0.8172   -1.8448
            18  C1x C     2.7759    1.0103
            19  C1a C     2.7690    0.1966
            20  C1y C     2.0793    2.2586
            21  C2y C    -1.5345   -1.4276
            22  C2x C    -2.2448   -0.1828
            23  C5x C     2.7897    1.8345
            24  C1a C     2.0724    3.0828
            25  C2y C    -2.2448   -1.8414
            26  C5x C    -2.9621   -0.6000
            27  O5x O     3.5138    2.2414
            28  C2y C    -2.9621   -1.4276
            29  C1a C    -2.2414   -2.6690
            30  O5x O    -3.6828   -0.1828
            31  O1a O    -3.6828   -1.8414
BOND        35
            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 2
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   15  21 1
            21   15  22 2
            22   18  23 1
            23   20  24 1 #Up
            24   21  25 1
            25   22  26 1
            26   23  27 2
            27   25  28 2
            28   25  29 1
            29   26  30 2
            30   28  31 1
            31    9  14 1
            32   11  12 1
            33   17  21 2
            34   20  23 1
            35   26  28 1


entry: C08639
name: --- - Cyanin - Cyanidin 3,5-di-O-glucoside - Cyanidin 3,5-O-diglucoside
formula: C27H31O16
kcf:
ATOM        43
            1   C8y C    -0.8828    0.6000
            2   C8y C    -0.8793    1.4241
            3   C8y C    -1.5931    0.1862
            4   C8x C    -0.1690    0.1828
            5   O2x O    -0.1621    1.8345 #+
            6   C8x C    -1.5931    1.8379
            7   O2a O    -1.5897   -0.6345
            8   C8x C    -2.3069    0.6000
            9   C8y C     0.5448    0.5931
            10  C8y C     0.5483    1.4172
            11  C8y C    -2.3069    1.4241
            12  C1y C    -2.4241   -1.2172
            13  O2a O     1.2000    0.2103
            14  C8y C     1.2655    1.8276
            15  O1a O    -3.0207    1.8379
            16  O2x O    -3.1379   -0.8069
            17  C1y C    -2.4241   -2.0414
            18  C1y C     1.9724   -0.2448
            19  C8x C     1.9759    1.4103
            20  C8x C     1.2655    2.6517
            21  C1y C    -3.8552   -1.2172
            22  C1y C    -3.1379   -2.4552
            23  O1a O    -1.7103   -2.4552
            24  O2x O     1.9621   -1.0655
            25  C1y C     2.6897    0.1621
            26  C8y C     2.6931    1.8207
            27  C8x C     1.9828    3.0586
            28  C1y C    -3.8552   -2.0414
            29  C1b C    -4.5690   -0.8034
            30  O1a O    -3.1379   -3.2793
            31  C1y C     2.6724   -1.4862
            32  C1y C     3.4000   -0.2586
            33  O1a O     2.7000    0.9862
            34  C8y C     2.6966    2.6448
            35  O1a O     3.4034    1.4034
            36  O1a O    -4.5690   -2.4552
            37  O1a O    -5.2828   -1.2172
            38  C1y C     3.3897   -1.0862
            39  C1b C     2.6621   -2.3138
            40  O1a O     4.1207    0.1448
            41  O1a O     3.4138    3.0552
            42  O1a O     4.1000   -1.5069
            43  O1a O     1.9414   -2.7172
BOND        47
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11   12   7 1 #Up
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   18  13 1 #Up
            18   14  19 2
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Down
            23   18  24 1
            24   18  25 1
            25   19  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 1 #Up
            29   22  30 1 #Up
            30   24  31 1
            31   25  32 1
            32   25  33 1 #Down
            33   26  34 2
            34   26  35 1
            35   28  36 1 #Down
            36   29  37 1
            37   31  38 1
            38   31  39 1 #Up
            39   32  40 1 #Up
            40   34  41 1
            41   38  42 1 #Down
            42   39  43 1
            43    8  11 1
            44    9  10 1
            45   22  28 1
            46   27  34 1
            47   32  38 1


entry: C08640
name: --- - Delphinidin 3,3',5'-tri-O-glucoside
formula: C33H41O22
kcf:
ATOM        55
            1   C8y C    -0.9448    0.1138
            2   C8y C    -0.9483   -0.7069
            3   C8y C    -0.2276    0.5241
            4   O2x O    -1.6517    0.5276 #+
            5   C8x C    -1.6586   -1.1138
            6   O2a O    -0.2517   -1.2345
            7   C8x C     0.4793    0.1069
            8   C8x C    -0.2276    1.3414
            9   C8y C    -2.3655    0.1207
            10  C8y C    -2.3690   -0.7000
            11  C1y C    -0.2241   -2.0552
            12  C8y C     1.1897    0.5138
            13  C8y C     0.4862    1.7483
            14  C8x C    -3.0724    0.5310
            15  C8y C    -3.0724   -1.1103
            16  O2x O    -0.9241   -2.4897
            17  C1y C     0.5000   -2.4414
            18  C8y C     1.1931    1.3345
            19  O2a O     1.9000    0.1000
            20  O2a O     0.4862    2.5655
            21  C8y C    -3.7862    0.1207
            22  C8x C    -3.7862   -0.7000
            23  O1a O    -3.0724   -1.9310
            24  C1y C    -0.8966   -3.3103
            25  C1y C     0.5276   -3.2621
            26  O1a O     1.1966   -2.0103
            27  O1a O     1.9069    1.7414
            28  C1y C     2.7793   -0.3862
            29  C1y C    -0.3276    3.1069
            30  O1a O    -4.4966    0.5310
            31  C1y C    -0.1759   -3.6966
            32  C1b C    -1.5931   -3.7448
            33  O1a O     1.2517   -3.6517
            34  O2x O     2.7966   -1.2034
            35  C1y C     3.4828    0.0414
            36  O2x O    -0.3276    3.9276
            37  C1y C    -1.0345    2.6931
            38  O1a O    -0.1483   -4.5172
            39  O1a O    -2.3172   -3.3552
            40  C1y C     3.5138   -1.6000
            41  C1y C     4.2000   -0.3586
            42  O1a O     3.4690    0.8621
            43  C1y C    -1.0345    4.3310
            44  C1y C    -1.7517    3.1069
            45  O1a O    -1.0345    1.8724
            46  C1y C     4.2138   -1.1793
            47  C1b C     3.5276   -2.4241
            48  O1a O     4.9034    0.0621
            49  C1y C    -1.7517    3.9276
            50  C1b C    -1.0345    5.1517
            51  O1a O    -2.4621    2.6931
            52  O1a O     4.9310   -1.5793
            53  O1a O     2.8241   -2.8448
            54  O1a O    -2.4621    4.3379
            55  O1a O    -0.3241    5.5655
BOND        60
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   13  20 1
            20   14  21 2
            21   15  22 2
            22   15  23 1
            23   16  24 1
            24   17  25 1
            25   17  26 1 #Down
            26   18  27 1
            27   28  19 1 #Up
            28   29  20 1 #Up
            29   21  30 1
            30   24  31 1
            31   24  32 1 #Up
            32   25  33 1 #Up
            33   28  34 1
            34   28  35 1
            35   29  36 1
            36   29  37 1
            37   31  38 1 #Down
            38   32  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 1 #Down
            42   36  43 1
            43   37  44 1
            44   37  45 1 #Down
            45   40  46 1
            46   40  47 1 #Up
            47   41  48 1 #Up
            48   43  49 1
            49   43  50 1 #Up
            50   44  51 1 #Up
            51   46  52 1 #Down
            52   47  53 1
            53   49  54 1 #Down
            54   50  55 1
            55    9  10 2
            56   13  18 1
            57   21  22 1
            58   25  31 1
            59   41  46 1
            60   44  49 1


entry: C08641
name: --- - Gentiodelphin
formula: C51H53O28
kcf:
ATOM        79
            1   C8y C     1.5138   -0.6759
            2   C8y C     1.5103   -1.3517
            3   C8y C     2.1000   -0.3379
            4   O2x O     0.9310   -0.3310 #+
            5   C8x C     0.9241   -1.6828
            6   O2a O     2.0931   -1.6931
            7   C8x C     2.1034    0.3345
            8   C8x C     2.6828   -0.6828
            9   C8y C     0.3414   -0.6655
            10  C8y C     0.3379   -1.3414
            11  C1y C     2.7724   -2.1000
            12  C8y C     2.6897    0.6724
            13  C8y C     3.2724   -0.3448
            14  C8x C    -0.2414   -0.3276
            15  C8y C    -0.2414   -1.6793
            16  O2x O     2.7724   -2.7793
            17  C1y C     3.3586   -1.7552
            18  O2a O     2.6966    1.3759
            19  C8y C     3.2759    0.3310
            20  O1a O     3.8586   -0.6862
            21  C8y C    -0.8276   -0.6655
            22  O2a O    -0.2379   -2.3448
            23  C8x C    -0.8276   -1.3414
            24  C1y C     3.3586   -3.1138
            25  C1y C     3.9448   -2.1000
            26  O1a O     3.3621   -1.0793
            27  C1y C     2.0793    1.6793
            28  O1a O     3.8621    0.6655
            29  O1a O    -1.4172   -0.3276
            30  C1y C    -0.8276   -2.7000
            31  C1y C     3.9448   -2.7793
            32  C1b C     3.3621   -3.7897
            33  O1a O     4.5345   -1.7552
            34  O2x O     2.0793    2.3552
            35  C1y C     1.4966    1.3414
            36  O2x O    -1.4103   -2.3586
            37  C1y C    -0.8276   -3.3759
            38  O1a O     4.5345   -3.1138
            39  O1a O     2.7759   -4.1310
            40  C1y C     1.4966    2.6931
            41  C1y C     0.9069    1.6793
            42  O1a O     1.4966    0.6655
            43  C1y C    -2.0000   -2.7000
            44  C1y C    -1.4103   -3.7138
            45  O1a O    -0.2414   -3.7138
            46  C1y C     0.9069    2.3552
            47  C1b C     1.4966    3.3724
            48  O1a O     0.3207    1.3414
            49  C1y C    -2.0000   -3.3759
            50  C1b C    -2.5828   -2.3552
            51  O1a O    -1.4103   -4.3897
            52  O1a O     0.3207    2.6931
            53  O7a O     0.9069    3.7103
            54  O1a O    -2.5828   -3.7138
            55  O7a O    -2.5828   -1.6793
            56  C7a C     0.9069    4.3828
            57  C7a C    -2.6000   -1.0759
            58  C2b C     0.3207    4.7207
            59  O7a O     1.4966    4.7207
            60  C2b C    -3.1828   -0.7414
            61  O7a O    -2.0103   -0.7414
            62  C2b C    -0.2621    4.3793
            63  C2b C    -3.7690   -1.0759
            64  C8y C    -0.8483    4.7138
            65  C8y C    -4.3552   -0.7414
            66  C8x C    -1.4310    4.3793
            67  C8x C    -0.8483    5.4000
            68  C8x C    -4.9414   -1.0793
            69  C8x C    -4.3517   -0.0655
            70  C8y C    -2.0172    4.7138
            71  C8x C    -1.4310    5.7379
            72  C8y C    -5.5241   -0.7414
            73  C8x C    -4.9414    0.2724
            74  C8y C    -2.0172    5.4000
            75  O1a O    -2.6034    4.3793
            76  C8y C    -5.5241   -0.0655
            77  O1a O    -6.1069   -1.0793
            78  O1a O    -2.6034    5.7379
            79  O1a O    -6.1069    0.2724
BOND        86
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   17  25 1
            25   17  26 1 #Down
            26   27  18 1 #Up
            27   19  28 1
            28   21  29 1
            29   30  22 1 #Up
            30   24  31 1
            31   24  32 1 #Up
            32   25  33 1 #Up
            33   27  34 1
            34   27  35 1
            35   30  36 1
            36   30  37 1
            37   31  38 1 #Down
            38   32  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 1 #Down
            42   36  43 1
            43   37  44 1
            44   37  45 1 #Down
            45   40  46 1
            46   40  47 1 #Up
            47   41  48 1 #Up
            48   43  49 1
            49   43  50 1 #Up
            50   44  51 1 #Up
            51   46  52 1 #Down
            52   47  53 1
            53   49  54 1 #Down
            54   50  55 1
            55   53  56 1
            56   55  57 1
            57   56  58 1
            58   56  59 2
            59   57  60 1
            60   57  61 2
            61   58  62 2
            62   60  63 2
            63   62  64 1
            64   63  65 1
            65   64  66 2
            66   64  67 1
            67   65  68 1
            68   65  69 2
            69   66  70 1
            70   67  71 2
            71   68  72 2
            72   69  73 1
            73   70  74 2
            74   70  75 1
            75   72  76 1
            76   72  77 1
            77   74  78 1
            78   76  79 1
            79    9  10 2
            80   13  19 2
            81   21  23 1
            82   25  31 1
            83   41  46 1
            84   44  49 1
            85   71  74 1
            86   73  76 2


entry: C08642
name: --- - Heavenly blue anthocyanin
formula: C79H91O45
kcf:
ATOM        124
            1   C8y C    -1.4172    2.2172
            2   C8y C    -1.4172    2.7828
            3   C8x C    -1.9138    1.9379
            4   O2a O    -0.9448    1.9310
            5   C8y C    -0.9241    3.0690
            6   O2x O    -1.9069    3.0724 #+
            7   C8y C    -2.4035    2.2172
            8   C1y C    -0.9379    1.3517
            9   C8x C    -0.4345    2.7828
            10  C8x C    -0.9241    3.6379
            11  C8y C    -2.3966    2.7897
            12  C8y C    -2.8897    1.9379
            13  C1y C    -0.4552    1.0655
            14  O2x O    -1.4345    1.0862
            15  C8y C     0.0621    3.0655
            16  C8x C    -0.4345    3.9172
            17  C8x C    -2.8897    3.0759
            18  O2a O    -2.8897    1.3759
            19  C8x C    -3.3862    2.2172
            20  O2a O     0.0517    1.3862
            21  C1y C    -0.4690    0.5000
            22  C1y C    -1.4483    0.5207
            23  C8y C     0.0621    3.6345
            24  O2a O     0.5483    2.7828
            25  C8y C    -3.3862    2.7897
            26  C1y C    -3.4552    1.0690
            27  C1y C     0.5241    1.0552
            28  C1y C    -0.9621    0.2276
            29  O1a O     0.0172    0.2069
            30  C1b C    -1.9414    0.2483
            31  O1a O     0.5552    3.9172
            32  C1a C     1.0379    3.0621
            33  O1a O    -3.8759    3.0724
            34  O2x O    -3.9414    1.3483
            35  C1y C    -3.4552    0.5034
            36  C1y C     1.0172    1.3345
            37  O2x O     0.5241    0.4897
            38  O1a O    -0.9759   -0.3379
            39  O7a O    -1.9552   -0.3172
            40  C1y C    -4.4310    1.0690
            41  C1y C    -3.9414    0.2207
            42  O1a O    -2.9690    0.2207
            43  C1y C     1.5035    1.0552
            44  O7a O     1.0172    1.8966
            45  C1y C     1.0172    0.2034
            46  C7a C    -2.4483   -0.5897
            47  C1y C    -4.4310    0.5034
            48  C1b C    -4.9207    1.3517
            49  O1a O    -3.9414   -0.3379
            50  C1y C     1.5103    0.4897
            51  O1a O     1.9966    1.3379
            52  C7a C     1.5103    2.1862
            53  C1b C     1.0172   -0.3621
            54  C2b C    -2.4621   -1.1552
            55  O7a O    -2.9345   -0.2966
            56  O1a O    -4.9207    0.2172
            57  O1a O    -5.4138    1.0690
            58  O1a O     1.9966    0.2034
            59  C2b C     1.9966    1.8966
            60  O7a O     1.5035    2.7483
            61  O1a O     0.5241   -0.6379
            62  C2b C    -2.9586   -1.4241
            63  C2b C     2.4862    2.1862
            64  C8y C    -2.9690   -1.9897
            65  C8y C     2.9759    1.8966
            66  C8x C    -3.4690   -2.2586
            67  C8x C    -2.4862   -2.2793
            68  C8x C     3.4621    2.1862
            69  C8x C     2.9759    1.3345
            70  C8y C    -3.4793   -2.8241
            71  C8x C    -2.4966   -2.8448
            72  C8y C     3.9517    1.8966
            73  C8x C     3.4621    1.0552
            74  C8y C    -2.9966   -3.1138
            75  O1a O    -3.9759   -3.0966
            76  O2a O     4.4586    2.2138
            77  C8y C     3.9517    1.3345
            78  O2a O    -3.0069   -3.6828
            79  C1y C     4.9034    2.5759
            80  O1a O     4.4414    1.0552
            81  C1y C    -2.4069   -4.0172
            82  O2x O     5.3931    2.2862
            83  C1y C     4.9103    3.1345
            84  C1y C    -1.9172   -3.7448
            85  O2x O    -2.4172   -4.5828
            86  C1y C     5.8759    2.5690
            87  C1y C     5.3965    3.4172
            88  O1a O     4.4172    3.4172
            89  C1y C    -1.4276   -4.0276
            90  O7a O    -1.9138   -3.1793
            91  C1y C    -1.9241   -4.8759
            92  C1y C     5.8862    3.1345
            93  C1b C     6.3724    2.2828
            94  O1a O     5.4000    3.9828
            95  C1y C    -1.4379   -4.5931
            96  O1a O    -0.9414   -3.7517
            97  C7a C    -1.4172   -2.9000
            98  C1b C    -1.9345   -5.4345
            99  O1a O     6.3759    3.4138
            100 O1a O     6.8621    2.5586
            101 O1a O    -0.9517   -4.8793
            102 C2b C    -0.9345   -3.1862
            103 O7a O    -1.4138   -2.3345
            104 O1a O    -2.4276   -5.7138
            105 C2b C    -0.4448   -2.9035
            106 C8y C     0.0414   -3.1862
            107 C8x C     0.5310   -2.9035
            108 C8x C     0.0414   -3.7517
            109 C8y C     1.0172   -3.1862
            110 C8x C     0.5310   -4.0345
            111 O2a O     1.5448   -2.8690
            112 C8y C     1.0172   -3.7517
            113 C1y C     2.0483   -2.5172
            114 O1a O     1.5103   -4.0345
            115 O2x O     2.5448   -2.7862
            116 C1y C     2.0310   -1.9552
            117 C1y C     3.0276   -2.4897
            118 C1y C     2.5138   -1.6586
            119 O1a O     1.5345   -1.6862
            120 C1y C     3.0103   -1.9276
            121 C1b C     3.5207   -2.7586
            122 O1a O     2.5138   -1.0414
            123 O1a O     3.4931   -1.6276
            124 O1a O     4.0034   -2.4586
BOND        135
            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     8   4 1 #Up
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1 #Down
            20   13  21 1
            21   14  22 1
            22   15  23 2
            23   15  24 1
            24   17  25 2
            25   26  18 1 #Up
            26   27  20 1 #Up
            27   21  28 1
            28   21  29 1 #Up
            29   22  30 1 #Up
            30   23  31 1
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   26  35 1
            35   27  36 1
            36   27  37 1
            37   28  38 1 #Down
            38   30  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 1 #Down
            42   36  43 1
            43   36  44 1 #Down
            44   37  45 1
            45   39  46 1
            46   40  47 1
            47   40  48 1 #Up
            48   41  49 1 #Up
            49   43  50 1
            50   43  51 1 #Up
            51   44  52 1
            52   45  53 1 #Up
            53   46  54 1
            54   46  55 2
            55   47  56 1 #Down
            56   48  57 1
            57   50  58 1 #Down
            58   52  59 1
            59   52  60 2
            60   53  61 1
            61   54  62 2
            62   59  63 2
            63   62  64 1
            64   63  65 1
            65   64  66 2
            66   64  67 1
            67   65  68 1
            68   65  69 2
            69   66  70 1
            70   67  71 2
            71   68  72 2
            72   69  73 1
            73   70  74 2
            74   70  75 1
            75   72  76 1
            76   72  77 1
            77   74  78 1
            78   79  76 1 #Up
            79   77  80 1
            80   81  78 1 #Up
            81   79  82 1
            82   79  83 1
            83   81  84 1
            84   81  85 1
            85   82  86 1
            86   83  87 1
            87   83  88 1 #Down
            88   84  89 1
            89   84  90 1 #Down
            90   85  91 1
            91   86  92 1
            92   86  93 1 #Up
            93   87  94 1 #Up
            94   89  95 1
            95   89  96 1 #Up
            96   90  97 1
            97   91  98 1 #Up
            98   92  99 1 #Down
            99   93 100 1
            100  95 101 1 #Down
            101  97 102 1
            102  97 103 2
            103  98 104 1
            104 102 105 2
            105 105 106 1
            106 106 107 1
            107 106 108 2
            108 107 109 2
            109 108 110 1
            110 109 111 1
            111 109 112 1
            112 113 111 1 #Up
            113 112 114 1
            114 113 115 1
            115 113 116 1
            116 115 117 1
            117 116 118 1
            118 116 119 1 #Down
            119 117 120 1
            120 117 121 1 #Up
            121 118 122 1 #Up
            122 120 123 1 #Down
            123 121 124 1
            124   7  11 2
            125  16  23 1
            126  19  25 1
            127  22  28 1
            128  41  47 1
            129  45  50 1
            130  71  74 1
            131  73  77 2
            132  87  92 1
            133  91  95 1
            134 110 112 2
            135 118 120 1


entry: C08643
name: --- - Hirsutidin
formula: C18H17O7
kcf:
ATOM        25
            1   C8y C    -1.2931   -0.2172
            2   C8y C    -1.3000   -1.0414
            3   O2x O    -0.5759    0.2000 #+
            4   C8x C    -2.0035    0.2034
            5   C8x C    -0.5828   -1.4586
            6   C8y C    -2.0172   -1.4483
            7   C8y C     0.1414   -0.2207
            8   C8y C    -2.7207   -0.2034
            9   C8y C     0.1379   -1.0483
            10  C8x C    -2.7310   -1.0276
            11  O1a O    -2.0241   -2.2724
            12  C8y C     0.8621    0.1931
            13  O2a O    -3.4345    0.2138
            14  O1a O     0.8517   -1.4655
            15  C8x C     1.5793   -0.2241
            16  C8x C     0.8621    1.0241
            17  C1a C    -4.1517   -0.1897
            18  C8y C     2.3000    0.1897
            19  C8y C     1.5828    1.4379
            20  C8y C     2.3000    1.0207
            21  O2a O     3.0138   -0.2241
            22  O2a O     1.5862    2.2621
            23  O1a O     3.0172    1.4310
            24  C1a C     3.7276    0.1862
            25  C1a C     0.8724    2.6759
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   12  15 2
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25    7   9 1
            26    8  10 1
            27   19  20 1


entry: C08644
name: --- - Hispidol
formula: C15H10O4
kcf:
ATOM        19
            1   C8y C    -1.3103   -0.5483
            2   C8y C    -1.3069    0.2793
            3   C5x C    -0.5241   -0.8138
            4   C8x C    -2.0207   -0.9690
            5   O2x O    -0.5172    0.5276
            6   C8x C    -2.0207    0.6897
            7   C2y C    -0.0345   -0.1448
            8   O5x O    -0.2690   -1.6035
            9   C8x C    -2.7379   -0.5517
            10  C8y C    -2.7379    0.2793
            11  C2b C     0.6862   -0.5586
            12  O1a O    -3.4552    0.6897
            13  C8y C     1.4034   -0.1448
            14  C8x C     2.1172   -0.5586
            15  C8x C     1.4000    0.6828
            16  C8x C     2.8310   -0.1448
            17  C8x C     2.1172    1.1000
            18  C8y C     2.8310    0.6828
            19  O1a O     3.5517    1.1000
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 2
            11   10  12 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    5   7 1
            20    9  10 1
            21   17  18 1


entry: C08646
name: --- - 6-Hydroxycyanidin
formula: C15H11O7
kcf:
ATOM        22
            1   C8y C    -1.0345    0.1000
            2   C8y C    -1.0552   -0.7241
            3   O2x O    -0.3103    0.4966 #+
            4   C8x C    -1.7483    0.5310
            5   C8x C    -0.3517   -1.1517
            6   C8y C    -1.7793   -1.1241
            7   C8y C     0.3897    0.0655
            8   C8y C    -2.4724    0.1310
            9   C8y C     0.3690   -0.7586
            10  C8y C    -2.4897   -0.7000
            11  O1a O    -1.7931   -1.9552
            12  C8y C     1.1172    0.4655
            13  O1a O    -3.1828    0.5621
            14  O1a O     1.0759   -1.1897
            15  O1a O    -3.2138   -1.1000
            16  C8x C     1.8207    0.0310
            17  C8x C     1.1345    1.2931
            18  C8y C     2.5483    0.4310
            19  C8x C     1.8621    1.6897
            20  C8y C     2.5690    1.2586
            21  O1a O     3.2586   -0.0034
            22  O1a O     3.2966    1.6517
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 2
            16   12  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22    7   9 1
            23    8  10 1
            24   19  20 1


entry: C08647
name: --- - Cyanidin 3-O-galactoside
formula: C21H21O11
kcf:
ATOM        32
            1   C8y C    -0.6862    0.8172
            2   C8y C    -0.6862   -0.0103
            3   C8y C     0.0276    1.2310
            4   O2x O    -1.4000    1.2310 #+
            5   O2a O     0.1448   -0.5000
            6   C8x C    -1.4000   -0.4172
            7   C8x C     0.7414    0.8172
            8   C8x C     0.0241    2.0586
            9   C8y C    -2.1172    0.8172
            10  C1y C     0.8552   -0.9172
            11  C8y C    -2.1172   -0.0103
            12  C8y C     1.4552    1.2310
            13  C8x C     0.7414    2.4690
            14  C8x C    -2.8310    1.2310
            15  O2x O     0.8517   -1.7379
            16  C1y C     1.5655   -0.5069
            17  C8y C    -2.8310   -0.4207
            18  C8y C     1.4552    2.0586
            19  O1a O     2.1724    0.8207
            20  C8y C    -3.5448    0.8172
            21  C1y C     1.5586   -2.1483
            22  C1y C     2.2759   -0.9241
            23  O1a O     1.5724    0.3138
            24  C8x C    -3.5448   -0.0103
            25  O1a O    -2.8310   -1.2414
            26  O1a O     2.1690    2.4690
            27  O1a O    -4.2586    1.2276
            28  C1y C     2.2690   -1.7448
            29  C1b C     1.5517   -2.9690
            30  O1a O     2.9931   -0.5172
            31  O1a O     2.9828   -2.1586
            32  O1a O     0.8414   -3.3759
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9    10   5 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Down
            23   17  24 2
            24   17  25 1
            25   18  26 1
            26   20  27 1
            27   21  28 1
            28   21  29 1 #Up
            29   22  30 1 #Up
            30   28  31 1 #Up
            31   29  32 1
            32    9  11 2
            33   13  18 1
            34   20  24 1
            35   22  28 1


entry: C08648
name: --- - Isobavachalcone
formula: C20H20O4
kcf:
ATOM        24
            1   C8y C    -0.0897   -0.5034
            2   C8y C    -0.8034   -0.9138
            3   C8x C    -0.0897    0.3276
            4   C5a C     0.6310   -0.9138
            5   C8y C    -1.5241   -0.5034
            6   O1a O    -0.8034   -1.7448
            7   C8x C    -0.8034    0.7448
            8   C2b C     1.3483   -0.5000
            9   O5a O     0.6310   -1.7448
            10  C8y C    -1.5241    0.3276
            11  C1b C    -2.2448   -0.9138
            12  C2b C     1.3483    0.3276
            13  O1a O    -2.2448    0.7448
            14  C2b C    -2.9586   -0.5034
            15  C8y C     2.0655    0.7448
            16  C2c C    -3.6759   -0.9172
            17  C8x C     2.7759    0.3276
            18  C8x C     2.0621    1.5724
            19  C1a C    -4.3966   -0.5034
            20  C1a C    -3.6759   -1.7448
            21  C8x C     3.4931    0.7448
            22  C8x C     2.7759    1.9862
            23  C8y C     3.4931    1.5724
            24  O1a O     4.2138    1.9862
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 2
            16   15  17 2
            17   15  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 2
            22   21  23 2
            23   23  24 1
            24    7  10 1
            25   22  23 1


entry: C08649
name: --- - Isobutrin
formula: C27H32O15
kcf:
ATOM        42
            1   C1y C     3.7483    0.0414
            2   O2a O     3.0655    0.4724
            3   O2x O     3.7586   -0.7414
            4   C1y C     4.4241    0.4448
            5   C8y C     2.3828    0.8207
            6   C1y C     4.4414   -1.1241
            7   C1y C     5.1103    0.0586
            8   O1a O     4.4138    1.2310
            9   C8x C     1.7000    0.4276
            10  C8y C     2.3828    1.6069
            11  C1y C     5.1172   -0.7276
            12  C1b C     4.4517   -1.9103
            13  O1a O     5.7862    0.4621
            14  C8y C     1.0241    0.8241
            15  C8x C     1.7035    2.0000
            16  O1a O     3.0621    1.9966
            17  O1a O     5.8035   -1.1138
            18  O1a O     3.7759   -2.3103
            19  C8x C     1.0207    1.6069
            20  C2b C     0.3414    0.4310
            21  C2b C     0.3414   -0.3552
            22  C5a C    -0.3379   -0.7448
            23  C8y C    -1.0241   -0.3517
            24  O5a O    -0.3414   -1.5310
            25  C8y C    -1.7069   -0.7483
            26  C8x C    -1.0241    0.4379
            27  C8x C    -2.3931   -0.3517
            28  O1a O    -1.7035   -1.5310
            29  C8x C    -1.7069    0.8310
            30  C8y C    -2.3931    0.4379
            31  O2a O    -3.0724    0.8345
            32  C1y C    -3.7517    0.4414
            33  O2x O    -4.4310    0.8345
            34  C1y C    -3.7517   -0.3448
            35  C1y C    -5.1138    0.4414
            36  C1y C    -4.4310   -0.7379
            37  O1a O    -3.0724   -0.7379
            38  C1y C    -5.1138   -0.3448
            39  C1b C    -5.7931    0.8345
            40  O1a O    -4.4310   -1.5241
            41  O1a O    -5.7931   -0.7379
            42  O1a O    -6.4724    0.4414
BOND        45
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 2
            14   10  15 1
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   14  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   25  28 1
            28   26  29 2
            29   27  30 2
            30   30  31 1
            31   32  31 1 #Up
            32   32  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1 #Down
            37   35  38 1
            38   35  39 1 #Up
            39   36  40 1 #Up
            40   38  41 1 #Down
            41   39  42 1
            42    7  11 1
            43   15  19 2
            44   29  30 1
            45   36  38 1


entry: C08650
name: --- - Isoliquiritigenin
formula: C15H12O4
kcf:
ATOM        19
            1   C8y C    -0.9793   -0.7448
            2   C5a C    -0.2621   -1.1552
            3   C8y C    -1.6965   -1.1552
            4   C8x C    -0.9793    0.0862
            5   C2b C     0.4517   -0.7414
            6   O5a O    -0.2621   -1.9828
            7   C8x C    -2.4172   -0.7448
            8   O1a O    -1.6965   -1.9862
            9   C8x C    -1.6965    0.5034
            10  C2b C     0.4517    0.0862
            11  C8y C    -2.4172    0.0862
            12  C8y C     1.1724    0.5034
            13  O1a O    -3.1345    0.5034
            14  C8x C     1.8862    0.0862
            15  C8x C     1.1655    1.3310
            16  C8x C     2.6034    0.5034
            17  C8x C     1.8828    1.7448
            18  C8y C     2.6034    1.3310
            19  O1a O     3.3207    1.7448
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    7  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    9  11 1
            20   17  18 1


entry: C08651
name: --- - Leptosidin
formula: C16H12O6
kcf:
ATOM        22
            1   C8y C    -1.2517    0.1448
            2   C8y C    -1.2552   -0.6828
            3   C8y C    -1.9655    0.5621
            4   O2x O    -0.4621    0.4000
            5   C5x C    -0.4690   -0.9414
            6   C8x C    -1.9655   -1.0966
            7   C8y C    -2.6828    0.1448
            8   O2a O    -1.9655    1.3897
            9   C2y C     0.0207   -0.2759
            10  O5x O    -0.2172   -1.7310
            11  C8x C    -2.6828   -0.6862
            12  O1a O    -3.4000    0.5621
            13  C1a C    -2.6793    1.8035
            14  C2b C     0.7379   -0.6897
            15  C8y C     1.4586   -0.2759
            16  C8x C     2.1724   -0.6931
            17  C8x C     1.4552    0.5517
            18  C8y C     2.8862   -0.2759
            19  C8x C     2.1724    0.9655
            20  C8y C     2.8862    0.5517
            21  O1a O     3.6069   -0.6931
            22  O1a O     3.6069    0.9655
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22    5   9 1
            23    7  11 1
            24   19  20 1


entry: C08652
name: --- - Luteolinidin
formula: C15H11O5
kcf:
ATOM        20
            1   C8y C    -1.1483   -0.8724
            2   C8y C    -1.1483   -0.0414
            3   C8x C    -0.4276   -1.2828
            4   C8y C    -1.8655   -1.2828
            5   O2x O    -0.4276    0.3759 #+
            6   C8x C    -1.8655    0.3759
            7   C8x C     0.2862   -0.8724
            8   C8x C    -2.5862   -0.8724
            9   O1a O    -1.8655   -2.1138
            10  C8y C     0.2862   -0.0414
            11  C8y C    -2.5862   -0.0414
            12  C8y C     1.0035    0.3759
            13  O1a O    -3.3034    0.3759
            14  C8x C     1.7207   -0.0448
            15  C8x C     1.0035    1.2034
            16  C8y C     2.4414    0.3724
            17  C8x C     1.7207    1.6138
            18  C8y C     2.4414    1.2000
            19  O1a O     3.1586   -0.0448
            20  O1a O     3.1586    1.6138
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   16  19 1
            19   18  20 1
            20    7  10 1
            21    8  11 1
            22   17  18 1


entry: C08653
name: --- - Malonylawobanin
formula: C39H39O22
kcf:
ATOM        61
            1   C8y C    -0.0069    1.4138
            2   C8y C    -0.0069    0.8000
            3   C8y C     0.5207    1.7172
            4   O2x O    -0.5345    1.7172 #+
            5   C8x C    -0.5345    0.5000
            6   O2a O     0.5379    0.4897
            7   C8x C     1.0552    1.4138
            8   C8x C     0.5207    2.3276
            9   C8y C    -1.0621    1.4138
            10  C8y C    -1.0621    0.8000
            11  C1y C     1.1586    0.1172
            12  C8y C     1.5828    1.7172
            13  C8y C     1.0517    2.6379
            14  C8x C    -1.5897    1.7172
            15  C8y C    -1.5897    0.5000
            16  O2x O     1.1483   -0.4897
            17  C1y C     1.6897    0.4138
            18  C8y C     1.5828    2.3345
            19  O1a O     2.1103    1.4172
            20  O1a O     1.0517    3.2379
            21  C8y C    -2.1172    1.4138
            22  O2a O    -1.5897   -0.1103
            23  C8x C    -2.1172    0.8000
            24  C1y C     1.6690   -0.8000
            25  C1y C     2.2103    0.1069
            26  O1a O     1.6965    1.0207
            27  O1a O     2.1069    2.6379
            28  O1a O    -2.6414    1.7172
            29  C1y C    -2.1862   -0.4862
            30  C1y C     2.2034   -0.5034
            31  C1b C     1.6621   -1.4069
            32  O1a O     2.7414    0.4000
            33  O2x O    -2.7172   -0.2000
            34  C1y C    -2.1621   -1.0931
            35  O1a O     2.7207   -0.8172
            36  O7a O     2.1655   -1.7138
            37  C1y C    -3.2345   -0.5241
            38  C1y C    -2.6759   -1.4138
            39  O1a O    -1.6276   -1.3759
            40  C7a C     2.7103   -2.0207
            41  C1y C    -3.2138   -1.1276
            42  C1b C    -3.7759   -0.2345
            43  O1a O    -2.6552   -2.0172
            44  C2b C     3.2379   -1.7138
            45  O7a O     2.7103   -2.6276
            46  O1a O    -3.7276   -1.4483
            47  O7a O    -4.3035   -0.5414
            48  C2b C     3.7621   -2.0207
            49  C7a C    -4.8310   -0.2345
            50  C8y C     4.2862   -1.7138
            51  C1b C    -5.3586   -0.5414
            52  O7a O    -4.8310    0.3724
            53  C8x C     4.8069   -2.0207
            54  C8x C     4.2828   -1.1069
            55  C6a C    -5.8862   -0.2345
            56  C8x C     5.3379   -1.7138
            57  C8x C     4.8069   -0.8069
            58  O6a O    -5.8862    0.3724
            59  O6a O    -6.4138   -0.5414
            60  C8y C     5.3379   -1.1069
            61  O1a O     5.8621   -0.8069
BOND        66
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   13  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   17  25 1
            25   17  26 1 #Down
            26   18  27 1
            27   21  28 1
            28   29  22 1 #Up
            29   24  30 1
            30   24  31 1 #Up
            31   25  32 1 #Up
            32   29  33 1
            33   29  34 1
            34   30  35 1 #Down
            35   31  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 1 #Down
            39   36  40 1
            40   37  41 1
            41   37  42 1 #Up
            42   38  43 1 #Up
            43   40  44 1
            44   40  45 2
            45   41  46 1 #Down
            46   42  47 1
            47   44  48 2
            48   47  49 1
            49   48  50 1
            50   49  51 1
            51   49  52 2
            52   50  53 2
            53   50  54 1
            54   51  55 1
            55   53  56 1
            56   54  57 2
            57   55  58 1
            58   55  59 2
            59   56  60 2
            60   60  61 1
            61    9  10 2
            62   13  18 1
            63   21  23 1
            64   25  30 1
            65   38  41 1
            66   57  60 1


entry: C08654
name: --- - Acetylbrowniine
formula: C27H43NO8
kcf:
ATOM        36
            1   C1z C    -0.6448    0.0828
            2   C1y C    -0.6448   -0.6759
            3   C1y C    -0.6552    0.8310
            4   C1y C    -0.1034    0.5138
            5   C1y C    -1.2897    0.4586
            6   C1z C    -1.2897   -1.0448
            7   C1y C    -0.0793   -1.1207
            8   C1z C     0.6276   -0.9483
            9   N1y N    -1.5690   -0.3448
            10  C1y C     0.5897    0.3586
            11  C1x C    -0.1655    1.2241
            12  C1x C    -1.9448    0.0828
            13  O2a O    -1.2897    1.2103
            14  C1x C    -1.6000   -1.6931
            15  C1x C    -1.9448   -0.6759
            16  C1b C    -0.9966   -1.6931
            17  O2a O    -0.2414   -1.8517
            18  C1z C     0.9310   -0.2655
            19  O1a O     1.1966   -1.5172
            20  C1b C    -2.2172    0.0310
            21  C1y C     0.9552    0.9655
            22  C1y C     0.4862    1.5000
            23  C1a C    -1.9414    1.5862
            24  O2a O    -1.0035   -2.4517
            25  C1a C     0.3207   -2.3621
            26  C1x C     1.8069    0.1379
            27  O1a O     1.5759   -0.6414
            28  C1a C    -2.8655   -0.3448
            29  O7a O     2.2310    1.6035
            30  C1y C     1.2000    1.5035
            31  C1a C    -1.5897   -2.7759
            32  C7a C     2.8517    1.2552
            33  O2a O     1.6414    2.1138
            34  C1a C     3.4586    1.6035
            35  O7a O     2.8517    0.5448
            36  C1a C     1.3483    2.8000
BOND        41
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   24  31 1
            31   29  32 1
            32   30  33 1 #Up
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36    7   8 1
            37    9  14 1
            38   10  18 1
            39   12  15 1
            40   21  22 1
            41   26  30 1


entry: C08655
formula: C34H47NO12
name:
--- 
- Aconifine
- Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-

kcf:
ATOM        47
            1   C1z C    -1.2138   -0.1069
            2   C1z C    -0.6586    0.3414
            3   C1y C    -1.2138   -0.8793
            4   C1y C    -1.2241    0.6655
            5   C1y C    -1.8759    0.2828
            6   C1y C     0.0517    0.1828
            7   C1x C    -0.7241    1.0655
            8   O1a O    -0.2000    0.8069
            9   C1z C    -1.8759   -1.2621
            10  C1y C    -0.6345   -1.3379
            11  C1y C     0.0897   -1.1621
            12  N1y N    -2.1586   -0.5414
            13  C1x C    -2.5483   -0.1069
            14  O2a O    -1.8759    1.0517
            15  C1z C     0.4000   -0.4621
            16  C1y C     0.4241    0.8034
            17  C1z C    -0.0552    1.3517
            18  C1x C    -2.1931   -1.9276
            19  C1y C    -2.5483   -0.8793
            20  C1b C    -1.5759   -1.9276
            21  O2a O    -0.8000   -2.0897
            22  C1b C    -2.8241   -0.1586
            23  C1a C    -2.5448    1.4379
            24  C1y C     1.3000   -0.0448
            25  O7a O     1.0655   -0.8448
            26  O7a O     1.7379    1.4552
            27  C1y C     0.6759    1.3552
            28  O1a O     0.1069    2.0655
            29  O1a O    -3.2138   -1.2621
            30  O2a O    -1.5828   -2.7000
            31  C1a C    -0.2276   -2.6103
            32  C1a C    -3.4897   -0.5414
            33  O1a O     1.9724   -0.4207
            34  C7a C     1.0655   -1.6138
            35  C7a C     2.3690    1.0966
            36  O2a O     1.1310    1.9759
            37  C1a C    -2.1793   -3.0345
            38  C1a C     1.7345   -2.0000
            39  O7a O     0.3931   -1.9966
            40  C8y C     2.9931    1.4552
            41  O7a O     2.3690    0.3724
            42  C1a C     0.8310    2.6828
            43  C8x C     3.6172    1.0966
            44  C8x C     2.9931    2.1793
            45  C8x C     4.2483    1.4552
            46  C8x C     3.6172    2.5414
            47  C8x C     4.2448    2.1793
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10   11   4 1 #Down
            11    4  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    6  16 1
            16    7  17 1
            17    9  18 1 #Down
            18    9  19 1
            19    9  20 1 #Up
            20   10  21 1 #Down
            21   12  22 1
            22   14  23 1
            23   15  24 1
            24   15  25 1 #Up
            25   16  26 1 #Down
            26   17  27 1
            27   17  28 1 #Up
            28   19  29 1 #Down
            29   20  30 1
            30   21  31 1
            31   22  32 1
            32   24  33 1 #Down
            33   25  34 1
            34   26  35 1
            35   27  36 1 #Up
            36   30  37 1
            37   34  38 1
            38   34  39 2
            39   35  40 1
            40   35  41 2
            41   36  42 1
            42   40  43 2
            43   40  44 1
            44   43  45 1
            45   44  46 2
            46   45  47 2
            47   10  11 1
            48   11  15 1
            49   12  18 1
            50   13  19 1
            51   16  17 1
            52   24  27 1
            53   46  47 1


entry: C08656
name: --- - Ajaconine
formula: C22H33NO3
kcf:
ATOM        26
            1   C1z C    -0.2138    0.0310
            2   C1y C     0.4552    0.4103
            3   C1y C    -0.2172   -0.7414
            4   C1y C    -0.2207    0.7966
            5   C1x C    -0.8724    0.4138
            6   C1z C     1.1138    0.0241
            7   C1x C     0.4621    1.1759
            8   C1z C    -0.8724   -1.1241
            9   C1x C     0.4483   -1.1276
            10  N1y N    -1.1103   -0.3586
            11  O2x O     0.4414   -0.3586
            12  C1x C    -1.5414    0.0310
            13  C1y C     1.1138   -0.7414
            14  C1y C     1.7793    0.4000
            15  C1x C     0.7207    0.6897
            16  C1y C     1.1276    1.5517
            17  C1x C    -1.2655   -1.7862
            18  C1x C    -1.5414   -0.7414
            19  C1a C    -0.6793   -1.8621
            20  C1b C    -1.7724    0.0276
            21  C2y C     1.7862    1.1621
            22  O1a O     2.4379    0.0172
            23  C1x C     1.5069    0.8931
            24  C1b C    -2.4345   -0.3586
            25  C2a C     2.4483    1.5517
            26  O1a O    -3.1000    0.0276
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     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    6  15 1 #Down
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1
            18    8  19 1 #Up
            19   10  20 1
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   20  24 1
            24   21  25 2
            25   24  26 1
            26    9  13 1
            27   10  17 1
            28   13  11 1 #Down
            29   12  18 1
            30   16  21 1
            31   16  23 1 #Down


entry: C08657
name: --- - Anhwiedelphinine
formula: C35H44N2O10
kcf:
ATOM        47
            1   C1z C     0.2138    1.3310
            2   C1y C     0.2138    0.5345
            3   C1y C     0.7828    1.7862
            4   C1y C     0.2069    2.1172
            5   C1y C    -0.4655    1.7207
            6   C1z C    -0.4655    0.1448
            7   C1y C     0.8103    0.0655
            8   C1y C     1.5138    1.6172
            9   C1x C     0.7172    2.5310
            10  C1z C     1.5552    0.2483
            11  N2x N    -0.7517    0.8828
            12  C1x C    -1.1517    1.3310
            13  O2a O    -0.4655    2.5138
            14  C2x C    -0.7897   -0.5379
            15  C1x C    -1.1517    0.5379
            16  C1b C    -0.1621   -0.5379
            17  O2a O     0.6379   -0.7034
            18  C1z C     1.8655    0.9690
            19  C1y C     1.8966    2.2586
            20  C1y C     1.4000    2.8207
            21  O1a O     2.0207   -0.3862
            22  C1a C    -1.1483    2.9069
            23  O7a O    -0.1655   -1.3276
            24  C1a C     1.2241   -1.2345
            25  C1x C     2.7897    1.3931
            26  O1a O     2.5483    0.5759
            27  O2a O     3.2345    2.9276
            28  C1y C     2.1448    2.8241
            29  C7a C    -0.7759   -1.6759
            30  C1a C     3.8793    2.5586
            31  O2a O     2.6172    3.4586
            32  C8y C    -0.7793   -2.3828
            33  O7a O    -1.3862   -1.3207
            34  C1a C     2.3034    4.1793
            35  C8y C    -1.3897   -2.7276
            36  C8x C    -0.1759   -2.7345
            37  N1y N    -1.9966   -2.3724
            38  C8x C    -1.3966   -3.4276
            39  C8x C    -0.1793   -3.4379
            40  C5x C    -2.2000   -1.6931
            41  C5x C    -2.5759   -2.7690
            42  C8x C    -0.7897   -3.7897
            43  C1x C    -2.9000   -1.6828
            44  O5x O    -1.7690   -1.1310
            45  C1y C    -3.1345   -2.3448
            46  O5x O    -2.5931   -3.4724
            47  C1a C    -3.8069   -2.5483
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9    10   4 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   13  22 1
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 1 #Up
            26   19  27 1 #Down
            27   20  28 1
            28   23  29 1
            29   27  30 1
            30   28  31 1 #Up
            31   29  32 1
            32   29  33 2
            33   31  34 1
            34   32  35 2
            35   32  36 1
            36   35  37 1
            37   35  38 1
            38   36  39 2
            39   37  40 1
            40   37  41 1
            41   38  42 2
            42   40  43 1
            43   40  44 2
            44   41  45 1
            45   41  46 2
            46   45  47 1 #Up
            47    7  10 1
            48   10  18 1
            49   11  14 2
            50   12  15 1
            51   19  20 1
            52   25  28 1
            53   39  42 1
            54   43  45 1


entry: C08658
name: --- - Anopterine
formula: C31H43NO7
kcf:
ATOM        39
            1   C1z C    -0.4241   -0.7414
            2   C1y C     0.2207   -0.3724
            3   C1y C    -0.4310    0.0034
            4   C1z C    -0.4276   -1.4897
            5   C1x C    -1.0690   -0.3655
            6   C1z C     0.8586   -0.7517
            7   C1y C     0.2310    0.3655
            8   C1y C     1.5069   -0.3862
            9   N1y N    -1.3000   -1.1172
            10  C1z C    -1.0690   -1.8586
            11  C1y C     0.2138   -1.8621
            12  O1a O    -0.4345   -2.2310
            13  C1y C    -1.7172   -0.7414
            14  C1x C     0.8655   -1.4931
            15  C1x C     1.5035   -1.1207
            16  C1y C     0.8759    0.7310
            17  O7a O    -0.4138    0.7448
            18  C1y C     1.5103    0.3517
            19  C1x C    -1.4483   -2.5035
            20  C1a C    -2.7276   -1.1172
            21  C1x C    -1.7172   -1.4897
            22  C1a C    -1.0759   -2.6103
            23  O1a O     0.2069   -2.6103
            24  O1a O    -2.2483   -0.2103
            25  C2y C     2.1517   -0.0172
            26  O7a O     0.8724    1.4724
            27  C7a C    -0.7862    1.3897
            28  C2a C     2.8000    0.3586
            29  C7a C     1.2345    2.1172
            30  C2c C    -1.5276    1.3897
            31  O7a O    -0.4172    2.0379
            32  C2c C     1.9759    2.1172
            33  O7a O     0.8621    2.7655
            34  C2b C    -1.9000    0.7448
            35  C1a C    -1.9069    2.0379
            36  C2b C     2.3517    1.4759
            37  C1a C     2.3483    2.7621
            38  C1a C    -2.6448    0.7448
            39  C1a C     3.0931    1.4759
BOND        44
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    7  17 1 #Down
            17   18   8 1 #Down
            18    9  19 1
            19    9  20 1
            20   10  21 1
            21   10  22 1 #Up
            22   11  23 1 #Down
            23   13  24 1 #Down
            24   15  25 1
            25   16  26 1 #Down
            26   17  27 1
            27   25  28 2
            28   26  29 1
            29   27  30 1
            30   27  31 2
            31   29  32 1
            32   29  33 2
            33   30  34 2
            34   30  35 1
            35   32  36 2
            36   32  37 1
            37   34  38 1
            38   36  39 1
            39    6   8 1 #Down
            40   10  19 1 #Down
            41   11  14 1
            42   13  21 1
            43   16  18 1
            44   18  25 1


