# compounds

entry: C12354
name: --- - 3,5,7,9,11,13,15,17,19-Nonaoxo-eicosanoyl-[acp]
formula: C20H21O10SR
kcf:
ATOM        32
            1   S2a S    38.6402   -5.1655
            2   C1b C    36.5110   -5.1655
            3   C1a C    28.0000   -5.1875
            4   C5a C    28.5333   -4.8792
            5   C1b C    29.0625   -5.1833
            6   C5a C    29.5958   -4.8750
            7   O5a O    29.5940   -4.2583
            8   O5a O    28.5315   -4.2625
            9   C1b C    30.1250   -5.1792
            10  C5a C    30.6583   -4.8708
            11  C1b C    31.1917   -5.1792
            12  C5a C    31.7250   -4.8667
            13  C1b C    32.2542   -5.1750
            14  C5a C    32.7833   -4.8667
            15  C1b C    33.3208   -5.1708
            16  O5a O    30.6565   -4.2542
            17  O5a O    31.7232   -4.2542
            18  O5a O    32.7815   -4.2500
            19  C5a C    33.8500   -4.8625
            20  C1b C    34.3833   -5.1708
            21  C5a C    34.9125   -4.8583
            22  C1b C    35.4458   -5.1667
            23  C5a C    35.9792   -4.8583
            24  O5a O    33.8482   -4.2458
            25  O5a O    34.9107   -4.2458
            26  O5a O    35.9774   -4.2417
            27  C5a C    37.0375   -4.8542
            28  C1b C    37.5708   -5.1625
            29  C5a C    38.1000   -4.8542
            30  O5a O    37.0397   -4.2375
            31  O5a O    38.1006   -4.2375
            32  R   R    39.1667   -4.8542
BOND        31
            1     9  10 1
            2    14  18 2
            3    15  19 1
            4    10  11 1
            5    19  20 1
            6     6   7 2
            7    20  21 1
            8    11  12 1
            9    21  22 1
            10    4   5 1
            11   22  23 1
            12   23   2 1
            13   12  13 1
            14   19  24 2
            15    4   8 2
            16   21  25 2
            17   13  14 1
            18   23  26 2
            19    3   4 1
            20    2  27 1
            21   14  15 1
            22   27  28 1
            23    6   9 1
            24   28  29 1
            25   29   1 1
            26   10  16 2
            27   27  30 2
            28    5   6 1
            29   29  31 2
            30   12  17 2
            31    1  32 1


entry: C12355
name: --- - 3,5,7,9,11,13,15,17,19-Nonaoxo-henicosanoyl-[acp]
formula: C21H23O10SR
kcf:
ATOM        33
            1   S2a S    38.6402   -5.1655
            2   C1b C    36.5110   -5.1655
            3   C1b C    28.0000   -5.1875
            4   C5a C    28.5333   -4.8792
            5   C1b C    29.0625   -5.1833
            6   C5a C    29.5958   -4.8750
            7   O5a O    29.5940   -4.2583
            8   O5a O    28.5315   -4.2625
            9   C1b C    30.1250   -5.1792
            10  C5a C    30.6583   -4.8708
            11  C1b C    31.1917   -5.1792
            12  C5a C    31.7250   -4.8667
            13  C1b C    32.2542   -5.1750
            14  C5a C    32.7833   -4.8667
            15  C1b C    33.3208   -5.1708
            16  O5a O    30.6565   -4.2542
            17  O5a O    31.7232   -4.2542
            18  O5a O    32.7815   -4.2500
            19  C5a C    33.8500   -4.8625
            20  C1b C    34.3833   -5.1708
            21  C5a C    34.9125   -4.8583
            22  C1b C    35.4458   -5.1667
            23  C5a C    35.9792   -4.8583
            24  O5a O    33.8482   -4.2458
            25  O5a O    34.9107   -4.2458
            26  O5a O    35.9774   -4.2417
            27  C5a C    37.0375   -4.8542
            28  C1b C    37.5708   -5.1625
            29  C5a C    38.1000   -4.8542
            30  O5a O    37.0397   -4.2375
            31  O5a O    38.1006   -4.2375
            32  R   R    39.1667   -4.8542
            33  C1a C    27.4694   -4.8816
BOND        32
            1    14  18 2
            2    15  19 1
            3    10  11 1
            4    19  20 1
            5     6   7 2
            6    20  21 1
            7    11  12 1
            8    21  22 1
            9     4   5 1
            10   22  23 1
            11   23   2 1
            12   12  13 1
            13   19  24 2
            14    4   8 2
            15   21  25 2
            16   13  14 1
            17   23  26 2
            18    3   4 1
            19    2  27 1
            20   14  15 1
            21   27  28 1
            22    6   9 1
            23   28  29 1
            24   29   1 1
            25   10  16 2
            26   27  30 2
            27    5   6 1
            28   29  31 2
            29   12  17 2
            30    1  32 1
            31    9  10 1
            32    3  33 1


entry: C12356
name: --- - 3,5,7,9,11,13,15,17,19-Nonaoxo-docosanoyl-[acp]
formula: C22H25O10SR
kcf:
ATOM        34
            1   S2a S    38.6402   -5.1655
            2   C1b C    36.5110   -5.1655
            3   C1b C    28.0000   -5.1875
            4   C5a C    28.5333   -4.8792
            5   C1b C    29.0625   -5.1833
            6   C5a C    29.5958   -4.8750
            7   O5a O    29.5940   -4.2583
            8   O5a O    28.5315   -4.2625
            9   C1b C    30.1250   -5.1792
            10  C5a C    30.6583   -4.8708
            11  C1b C    31.1917   -5.1792
            12  C5a C    31.7250   -4.8667
            13  C1b C    32.2542   -5.1750
            14  C5a C    32.7833   -4.8667
            15  C1b C    33.3208   -5.1708
            16  O5a O    30.6565   -4.2542
            17  O5a O    31.7232   -4.2542
            18  O5a O    32.7815   -4.2500
            19  C5a C    33.8500   -4.8625
            20  C1b C    34.3833   -5.1708
            21  C5a C    34.9125   -4.8583
            22  C1b C    35.4458   -5.1667
            23  C5a C    35.9792   -4.8583
            24  O5a O    33.8482   -4.2458
            25  O5a O    34.9107   -4.2458
            26  O5a O    35.9774   -4.2417
            27  C5a C    37.0375   -4.8542
            28  C1b C    37.5708   -5.1625
            29  C5a C    38.1000   -4.8542
            30  O5a O    37.0397   -4.2375
            31  O5a O    38.1006   -4.2375
            32  R   R    39.1667   -4.8542
            33  C1b C    27.4694   -4.8816
            34  C1a C    26.9391   -5.1881
BOND        33
            1    15  19 1
            2    10  11 1
            3    19  20 1
            4     6   7 2
            5    20  21 1
            6    11  12 1
            7    21  22 1
            8     4   5 1
            9    22  23 1
            10   23   2 1
            11   12  13 1
            12   19  24 2
            13    4   8 2
            14   21  25 2
            15   13  14 1
            16   23  26 2
            17    3   4 1
            18    2  27 1
            19   14  15 1
            20   27  28 1
            21    6   9 1
            22   28  29 1
            23   29   1 1
            24   10  16 2
            25   27  30 2
            26    5   6 1
            27   29  31 2
            28   12  17 2
            29    1  32 1
            30    9  10 1
            31    3  33 1
            32   14  18 2
            33   33  34 1


entry: C12357
name: --- - 3,5,7,11,13,15-Heptaoxo-9-hydroxy-hexadecanoyl-[acp]
formula: C16H19O8SR
kcf:
ATOM        26
            1   S2a S     3.6527   -5.1613
            2   C1b C     2.5943   -5.1655
            3   C1a C    -4.8542   -5.1833
            4   C5a C    -4.3208   -4.8750
            5   O5a O    -4.3226   -4.2583
            6   C1b C    -3.7917   -5.1792
            7   C5a C    -3.2583   -4.8708
            8   C1b C    -2.7250   -5.1750
            9   C5a C    -2.1917   -4.8667
            10  C1b C    -1.6625   -5.1750
            11  C1c C    -1.1333   -4.8625
            12  C1b C    -0.6042   -5.1708
            13  O5a O    -3.2601   -4.2542
            14  O5a O    -2.1935   -4.2500
            15  O1a O    -1.1351   -4.2500
            16  C5a C    -0.0667   -4.8625
            17  C1b C     0.4625   -5.1667
            18  C5a C     0.9958   -4.8583
            19  C1b C     1.5250   -5.1667
            20  C5a C     2.0583   -4.8542
            21  O5a O    -0.0685   -4.2458
            22  O5a O     0.9940   -4.2417
            23  O5a O     2.0565   -4.2417
            24  C5a C     3.1208   -4.8542
            25  O5a O     3.1177   -4.2375
            26  R   R     4.1792   -4.8500
BOND        25
            1     3   4 1
            2    11  15 1
            3     8   9 1
            4    12  16 1
            5     4   6 1
            6    16  17 1
            7     9  10 1
            8    17  18 1
            9    18  19 1
            10   10  11 1
            11   19  20 1
            12   20   2 1
            13    6   7 1
            14   16  21 2
            15   11  12 1
            16   18  22 2
            17    4   5 2
            18   20  23 2
            19    7  13 2
            20    2  24 1
            21   24   1 1
            22    7   8 1
            23   24  25 2
            24    9  14 2
            25    1  26 1


entry: C12358
name: --- - 3,5,7,11,13,15-Heptaoxo-9-hydroxy-heptadecanoyl-[acp]
formula: C17H21O8SR
kcf:
ATOM        27
            1   S2a S     3.6527   -5.1613
            2   C1b C     2.5943   -5.1655
            3   C1b C    -4.8542   -5.1833
            4   C5a C    -4.3208   -4.8750
            5   O5a O    -4.3226   -4.2583
            6   C1b C    -3.7917   -5.1792
            7   C5a C    -3.2583   -4.8708
            8   C1b C    -2.7250   -5.1750
            9   C5a C    -2.1917   -4.8667
            10  C1b C    -1.6625   -5.1750
            11  C1c C    -1.1333   -4.8625
            12  C1b C    -0.6042   -5.1708
            13  O5a O    -3.2601   -4.2542
            14  O5a O    -2.1935   -4.2500
            15  O1a O    -1.1351   -4.2500
            16  C5a C    -0.0667   -4.8625
            17  C1b C     0.4625   -5.1667
            18  C5a C     0.9958   -4.8583
            19  C1b C     1.5250   -5.1667
            20  C5a C     2.0583   -4.8542
            21  O5a O    -0.0685   -4.2458
            22  O5a O     0.9940   -4.2417
            23  O5a O     2.0565   -4.2417
            24  C5a C     3.1208   -4.8542
            25  O5a O     3.1177   -4.2375
            26  R   R     4.1792   -4.8500
            27  C1a C    -5.3848   -4.8774
BOND        26
            1    11  15 1
            2     8   9 1
            3    12  16 1
            4     4   6 1
            5    16  17 1
            6     9  10 1
            7    17  18 1
            8    18  19 1
            9    10  11 1
            10   19  20 1
            11   20   2 1
            12    6   7 1
            13   16  21 2
            14   11  12 1
            15   18  22 2
            16    4   5 2
            17   20  23 2
            18    7  13 2
            19    2  24 1
            20   24   1 1
            21    7   8 1
            22   24  25 2
            23    9  14 2
            24    1  26 1
            25    3   4 1
            26    3  27 1


entry: C12359
name: --- - 3,5,7,11,13,15-Heptaoxo-9-hydroxy-octadecanoyl-[acp]
formula: C18H23O8SR
kcf:
ATOM        28
            1   S2a S     3.6527   -5.1613
            2   C1b C     2.5943   -5.1655
            3   C1b C    -4.8542   -5.1833
            4   C5a C    -4.3208   -4.8750
            5   O5a O    -4.3226   -4.2583
            6   C1b C    -3.7917   -5.1792
            7   C5a C    -3.2583   -4.8708
            8   C1b C    -2.7250   -5.1750
            9   C5a C    -2.1917   -4.8667
            10  C1b C    -1.6625   -5.1750
            11  C1c C    -1.1333   -4.8625
            12  C1b C    -0.6042   -5.1708
            13  O5a O    -3.2601   -4.2542
            14  O5a O    -2.1935   -4.2500
            15  O1a O    -1.1351   -4.2500
            16  C5a C    -0.0667   -4.8625
            17  C1b C     0.4625   -5.1667
            18  C5a C     0.9958   -4.8583
            19  C1b C     1.5250   -5.1667
            20  C5a C     2.0583   -4.8542
            21  O5a O    -0.0685   -4.2458
            22  O5a O     0.9940   -4.2417
            23  O5a O     2.0565   -4.2417
            24  C5a C     3.1208   -4.8542
            25  O5a O     3.1177   -4.2375
            26  R   R     4.1792   -4.8500
            27  C1b C    -5.3848   -4.8774
            28  C1a C    -5.9150   -5.1839
BOND        27
            1     8   9 1
            2    12  16 1
            3     4   6 1
            4    16  17 1
            5     9  10 1
            6    17  18 1
            7    18  19 1
            8    10  11 1
            9    19  20 1
            10   20   2 1
            11    6   7 1
            12   16  21 2
            13   11  12 1
            14   18  22 2
            15    4   5 2
            16   20  23 2
            17    7  13 2
            18    2  24 1
            19   24   1 1
            20    7   8 1
            21   24  25 2
            22    9  14 2
            23    1  26 1
            24    3   4 1
            25    3  27 1
            26   11  15 1
            27   27  28 1


entry: C12360
name: --- - 9-Hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp]
formula: C18H21O9SR
kcf:
ATOM        29
            1   S2a S    17.3318   -5.1613
            2   C1b C    16.2693   -5.1655
            3   C1a C     7.7625   -5.1875
            4   C5a C     8.2917   -4.8792
            5   C1b C     8.8250   -5.1833
            6   C5a C     9.3542   -4.8750
            7   O5a O     9.3524   -4.2583
            8   O5a O     8.2899   -4.2625
            9   C1b C     9.8875   -5.1792
            10  C5a C    10.4208   -4.8708
            11  C1b C    10.9542   -5.1792
            12  C5a C    11.4833   -4.8667
            13  C1b C    12.0125   -5.1750
            14  C1c C    12.5417   -4.8667
            15  C1b C    13.0792   -5.1708
            16  O5a O    10.4190   -4.2542
            17  O5a O    11.4815   -4.2542
            18  O1a O    12.5440   -4.2500
            19  C5a C    13.6083   -4.8625
            20  C1b C    14.1417   -5.1708
            21  C5a C    14.6708   -4.8583
            22  C1b C    15.2083   -5.1667
            23  C5a C    15.7375   -4.8583
            24  O5a O    13.6107   -4.2458
            25  O5a O    14.6732   -4.2458
            26  O5a O    15.7357   -4.2417
            27  C5a C    16.7958   -4.8542
            28  O5a O    16.7969   -4.2375
            29  R   R    17.8583   -4.8500
BOND        28
            1    10  16 2
            2     5   6 1
            3    12  17 2
            4     9  10 1
            5    14  18 1
            6    15  19 1
            7    10  11 1
            8    19  20 1
            9     6   7 2
            10   20  21 1
            11   11  12 1
            12   21  22 1
            13    4   5 1
            14   22  23 1
            15   23   2 1
            16   12  13 1
            17   19  24 2
            18    4   8 2
            19   21  25 2
            20   13  14 1
            21   23  26 2
            22    3   4 1
            23    2  27 1
            24   27   1 1
            25   14  15 1
            26   27  28 2
            27    6   9 1
            28    1  29 1


entry: C12361
name: --- - 9-Hydroxy-3,5,7,11,13,15,17-octaoxo-nonadecanoyl-[acp]
formula: C19H23O9SR
kcf:
ATOM        30
            1   S2a S    17.3318   -5.1613
            2   C1b C    16.2693   -5.1655
            3   C1b C     7.7625   -5.1875
            4   C5a C     8.2917   -4.8792
            5   C1b C     8.8250   -5.1833
            6   C5a C     9.3542   -4.8750
            7   O5a O     9.3524   -4.2583
            8   O5a O     8.2899   -4.2625
            9   C1b C     9.8875   -5.1792
            10  C5a C    10.4208   -4.8708
            11  C1b C    10.9542   -5.1792
            12  C5a C    11.4833   -4.8667
            13  C1b C    12.0125   -5.1750
            14  C1c C    12.5417   -4.8667
            15  C1b C    13.0792   -5.1708
            16  O5a O    10.4190   -4.2542
            17  O5a O    11.4815   -4.2542
            18  O1a O    12.5440   -4.2500
            19  C5a C    13.6083   -4.8625
            20  C1b C    14.1417   -5.1708
            21  C5a C    14.6708   -4.8583
            22  C1b C    15.2083   -5.1667
            23  C5a C    15.7375   -4.8583
            24  O5a O    13.6107   -4.2458
            25  O5a O    14.6732   -4.2458
            26  O5a O    15.7357   -4.2417
            27  C5a C    16.7958   -4.8542
            28  O5a O    16.7969   -4.2375
            29  R   R    17.8583   -4.8500
            30  C1a C     7.2308   -4.8834
BOND        29
            1     5   6 1
            2    12  17 2
            3     9  10 1
            4    14  18 1
            5    15  19 1
            6    10  11 1
            7    19  20 1
            8     6   7 2
            9    20  21 1
            10   11  12 1
            11   21  22 1
            12    4   5 1
            13   22  23 1
            14   23   2 1
            15   12  13 1
            16   19  24 2
            17    4   8 2
            18   21  25 2
            19   13  14 1
            20   23  26 2
            21    3   4 1
            22    2  27 1
            23   27   1 1
            24   14  15 1
            25   27  28 2
            26    6   9 1
            27    1  29 1
            28   10  16 2
            29    3  30 1


entry: C12362
name: --- - 9-Hydroxy-3,5,7,11,13,15,17-octaoxo-eicosanoyl-[acp]
formula: C20H25O9SR
kcf:
ATOM        31
            1   S2a S    17.3318   -5.1613
            2   C1b C    16.2693   -5.1655
            3   C1b C     7.7625   -5.1875
            4   C5a C     8.2917   -4.8792
            5   C1b C     8.8250   -5.1833
            6   C5a C     9.3542   -4.8750
            7   O5a O     9.3524   -4.2583
            8   O5a O     8.2899   -4.2625
            9   C1b C     9.8875   -5.1792
            10  C5a C    10.4208   -4.8708
            11  C1b C    10.9542   -5.1792
            12  C5a C    11.4833   -4.8667
            13  C1b C    12.0125   -5.1750
            14  C1c C    12.5417   -4.8667
            15  C1b C    13.0792   -5.1708
            16  O5a O    10.4190   -4.2542
            17  O5a O    11.4815   -4.2542
            18  O1a O    12.5440   -4.2500
            19  C5a C    13.6083   -4.8625
            20  C1b C    14.1417   -5.1708
            21  C5a C    14.6708   -4.8583
            22  C1b C    15.2083   -5.1667
            23  C5a C    15.7375   -4.8583
            24  O5a O    13.6107   -4.2458
            25  O5a O    14.6732   -4.2458
            26  O5a O    15.7357   -4.2417
            27  C5a C    16.7958   -4.8542
            28  O5a O    16.7969   -4.2375
            29  R   R    17.8583   -4.8500
            30  C1b C     7.2308   -4.8834
            31  C1a C     6.7016   -5.1917
BOND        30
            1    12  17 2
            2     9  10 1
            3    14  18 1
            4    15  19 1
            5    10  11 1
            6    19  20 1
            7     6   7 2
            8    20  21 1
            9    11  12 1
            10   21  22 1
            11    4   5 1
            12   22  23 1
            13   23   2 1
            14   12  13 1
            15   19  24 2
            16    4   8 2
            17   21  25 2
            18   13  14 1
            19   23  26 2
            20    3   4 1
            21    2  27 1
            22   27   1 1
            23   14  15 1
            24   27  28 2
            25    6   9 1
            26    1  29 1
            27   10  16 2
            28    3  30 1
            29    5   6 1
            30   30  31 1


entry: C12363
name: --- - 9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-eicosanoyl-[acp]
formula: C20H23O10SR
kcf:
ATOM        32
            1   S2a S    38.6402   -5.1655
            2   C1b C    36.5110   -5.1655
            3   C1a C    28.0000   -5.1875
            4   C5a C    28.5333   -4.8792
            5   C1b C    29.0625   -5.1833
            6   C5a C    29.5958   -4.8750
            7   O5a O    29.5940   -4.2583
            8   O5a O    28.5315   -4.2625
            9   C1b C    30.1250   -5.1792
            10  C5a C    30.6583   -4.8708
            11  C1b C    31.1917   -5.1792
            12  C5a C    31.7250   -4.8667
            13  C1b C    32.2542   -5.1750
            14  C5a C    32.7833   -4.8667
            15  C1b C    33.3208   -5.1708
            16  O5a O    30.6565   -4.2542
            17  O5a O    31.7232   -4.2542
            18  O5a O    32.7815   -4.2500
            19  C1c C    33.8500   -4.8625
            20  C1b C    34.3833   -5.1708
            21  C5a C    34.9125   -4.8583
            22  C1b C    35.4458   -5.1667
            23  C5a C    35.9792   -4.8583
            24  O1a O    33.8482   -4.2458
            25  O5a O    34.9107   -4.2458
            26  O5a O    35.9774   -4.2417
            27  C5a C    37.0375   -4.8542
            28  C1b C    37.5708   -5.1625
            29  C5a C    38.1000   -4.8542
            30  O5a O    37.0397   -4.2375
            31  O5a O    38.1006   -4.2375
            32  R   R    39.1667   -4.8542
BOND        31
            1     9  10 1
            2    14  18 2
            3    15  19 1
            4    10  11 1
            5    19  20 1
            6     6   7 2
            7    20  21 1
            8    11  12 1
            9    21  22 1
            10    4   5 1
            11   22  23 1
            12   23   2 1
            13   12  13 1
            14   19  24 1
            15    4   8 2
            16   21  25 2
            17   13  14 1
            18   23  26 2
            19    3   4 1
            20    2  27 1
            21   14  15 1
            22   27  28 1
            23    6   9 1
            24   28  29 1
            25   29   1 1
            26   10  16 2
            27   27  30 2
            28    5   6 1
            29   29  31 2
            30   12  17 2
            31    1  32 1


entry: C12364
name: --- - 9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-henicosanoyl-[acp]
formula: C21H25O10SR
kcf:
ATOM        33
            1   S2a S    38.6402   -5.1655
            2   C1b C    36.5110   -5.1655
            3   C1b C    28.0000   -5.1875
            4   C5a C    28.5333   -4.8792
            5   C1b C    29.0625   -5.1833
            6   C5a C    29.5958   -4.8750
            7   O5a O    29.5940   -4.2583
            8   O5a O    28.5315   -4.2625
            9   C1b C    30.1250   -5.1792
            10  C5a C    30.6583   -4.8708
            11  C1b C    31.1917   -5.1792
            12  C5a C    31.7250   -4.8667
            13  C1b C    32.2542   -5.1750
            14  C5a C    32.7833   -4.8667
            15  C1b C    33.3208   -5.1708
            16  O5a O    30.6565   -4.2542
            17  O5a O    31.7232   -4.2542
            18  O5a O    32.7815   -4.2500
            19  C1c C    33.8500   -4.8625
            20  C1b C    34.3833   -5.1708
            21  C5a C    34.9125   -4.8583
            22  C1b C    35.4458   -5.1667
            23  C5a C    35.9792   -4.8583
            24  O1a O    33.8482   -4.2458
            25  O5a O    34.9107   -4.2458
            26  O5a O    35.9774   -4.2417
            27  C5a C    37.0375   -4.8542
            28  C1b C    37.5708   -5.1625
            29  C5a C    38.1000   -4.8542
            30  O5a O    37.0397   -4.2375
            31  O5a O    38.1006   -4.2375
            32  R   R    39.1667   -4.8542
            33  C1a C    27.4694   -4.8816
BOND        32
            1    14  18 2
            2    15  19 1
            3    10  11 1
            4    19  20 1
            5     6   7 2
            6    20  21 1
            7    11  12 1
            8    21  22 1
            9     4   5 1
            10   22  23 1
            11   23   2 1
            12   12  13 1
            13   19  24 1
            14    4   8 2
            15   21  25 2
            16   13  14 1
            17   23  26 2
            18    3   4 1
            19    2  27 1
            20   14  15 1
            21   27  28 1
            22    6   9 1
            23   28  29 1
            24   29   1 1
            25   10  16 2
            26   27  30 2
            27    5   6 1
            28   29  31 2
            29   12  17 2
            30    1  32 1
            31    9  10 1
            32    3  33 1


entry: C12365
name: --- - 9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-docosanoyl-[acp]
formula: C22H27O10SR
kcf:
ATOM        34
            1   S2a S    38.6402   -5.1655
            2   C1b C    36.5110   -5.1655
            3   C1b C    28.0000   -5.1875
            4   C5a C    28.5333   -4.8792
            5   C1b C    29.0625   -5.1833
            6   C5a C    29.5958   -4.8750
            7   O5a O    29.5940   -4.2583
            8   O5a O    28.5315   -4.2625
            9   C1b C    30.1250   -5.1792
            10  C5a C    30.6583   -4.8708
            11  C1b C    31.1917   -5.1792
            12  C5a C    31.7250   -4.8667
            13  C1b C    32.2542   -5.1750
            14  C5a C    32.7833   -4.8667
            15  C1b C    33.3208   -5.1708
            16  O5a O    30.6565   -4.2542
            17  O5a O    31.7232   -4.2542
            18  O5a O    32.7815   -4.2500
            19  C1c C    33.8500   -4.8625
            20  C1b C    34.3833   -5.1708
            21  C5a C    34.9125   -4.8583
            22  C1b C    35.4458   -5.1667
            23  C5a C    35.9792   -4.8583
            24  O1a O    33.8482   -4.2458
            25  O5a O    34.9107   -4.2458
            26  O5a O    35.9774   -4.2417
            27  C5a C    37.0375   -4.8542
            28  C1b C    37.5708   -5.1625
            29  C5a C    38.1000   -4.8542
            30  O5a O    37.0397   -4.2375
            31  O5a O    38.1006   -4.2375
            32  R   R    39.1667   -4.8542
            33  C1b C    27.4694   -4.8816
            34  C1a C    26.9391   -5.1881
BOND        33
            1    15  19 1
            2    10  11 1
            3    19  20 1
            4     6   7 2
            5    20  21 1
            6    11  12 1
            7    21  22 1
            8     4   5 1
            9    22  23 1
            10   23   2 1
            11   12  13 1
            12   19  24 1
            13    4   8 2
            14   21  25 2
            15   13  14 1
            16   23  26 2
            17    3   4 1
            18    2  27 1
            19   14  15 1
            20   27  28 1
            21    6   9 1
            22   28  29 1
            23   29   1 1
            24   10  16 2
            25   27  30 2
            26    5   6 1
            27   29  31 2
            28   12  17 2
            29    1  32 1
            30    9  10 1
            31    3  33 1
            32   14  18 2
            33   33  34 1


entry: C12366
name: --- - Tetracenomycin F2
formula: C20H16O8
kcf:
ATOM        28
            1   C8x C     0.9443   -7.5762
            2   C8y C    -1.7167   -7.8833
            3   C8x C    -1.1833   -7.5750
            4   C8y C    -0.6542   -7.8833
            5   C1x C    -0.1208   -7.5792
            6   C8y C     0.4125   -7.8875
            7   C8x C    -1.7185   -8.5875
            8   C8y C     1.4750   -7.8917
            9   C2b C     2.0125   -7.5792
            10  C2c C     2.5417   -7.8917
            11  O1a O     2.5423   -8.3333
            12  C8y C    -1.1875   -8.9000
            13  C8y C    -0.6583   -8.5917
            14  C5x C    -0.1250   -8.9042
            15  C8y C     0.4083   -8.5958
            16  C8y C     0.9417   -8.9083
            17  C8y C     1.4708   -8.6000
            18  C5a C     2.0083   -8.9125
            19  C1a C     2.5417   -8.6000
            20  O1a O    -1.1917   -9.5167
            21  O5x O    -0.1292   -9.5208
            22  O1a O     0.9375   -9.5250
            23  O5a O     2.0042   -9.5250
            24  O1a O    -2.2542   -7.5750
            25  C1b C     3.0708   -7.5833
            26  C6a C     3.6042   -7.8917
            27  O6a O     4.1375   -7.5875
            28  O6a O     3.6000   -8.3500
BOND        30
            1     2   3 1
            2    14  15 1
            3     1   8 2
            4    15  16 1
            5     4   5 1
            6    16  17 2
            7     8   9 1
            8    17  18 1
            9    18  19 1
            10    9  10 2
            11   12  20 1
            12    5   6 1
            13   14  21 2
            14   10  11 1
            15   16  22 1
            16    6   1 1
            17   18  23 2
            18    7  12 1
            19    2  24 1
            20    3   4 2
            21   10  25 1
            22   12  13 2
            23   25  26 1
            24    2   7 2
            25   26  27 1
            26   13  14 1
            27   26  28 2
            28    4  13 1
            29    6  15 2
            30    8  17 1


entry: C12367
name: --- - Tetracenomycin F1
formula: C20H14O7
kcf:
ATOM        27
            1   C8x C    12.3693    0.9155
            2   C8y C     9.7792    0.6167
            3   C8x C    10.2958    0.9167
            4   C8y C    10.8167    0.6167
            5   C1x C    11.3333    0.9125
            6   C8y C    11.8542    0.6125
            7   C8x C     9.7774   -0.0708
            8   C8y C    12.8875    0.6083
            9   C8x C    13.4083    0.9125
            10  C8y C    13.9250    0.6083
            11  C8y C    10.2917   -0.3708
            12  C8y C    10.8125   -0.0750
            13  C5x C    11.3292   -0.3750
            14  C8y C    11.8500   -0.0792
            15  C8y C    12.3667   -0.3792
            16  C8y C    12.8833   -0.0833
            17  C8y C    13.4042   -0.3833
            18  C8y C    13.9250   -0.0833
            19  O1a O    10.2875   -0.9708
            20  O5x O    11.3250   -0.9750
            21  O1a O    12.3625   -0.9792
            22  C1a C    13.4000   -0.9792
            23  O1a O     9.2542    0.9167
            24  C6a C    14.4436   -0.3802
            25  O6a O    14.9609   -0.0812
            26  O6a O    14.4448   -0.9802
            27  O1a O    14.4417    0.9083
BOND        30
            1    13  14 1
            2     2   3 1
            3    14  15 1
            4     1   8 2
            5    15  16 2
            6     4   5 1
            7    16  17 1
            8     8   9 1
            9    17  18 2
            10   11  19 1
            11    9  10 2
            12   13  20 2
            13    5   6 1
            14   15  21 1
            15    7  11 1
            16   17  22 1
            17    6   1 1
            18    2  23 1
            19    4  12 1
            20    6  14 2
            21    8  16 1
            22   10  18 1
            23   11  12 2
            24   18  24 1
            25    3   4 2
            26   24  25 1
            27   12  13 1
            28   24  26 2
            29    2   7 2
            30   10  27 1


entry: C12368
name: --- - Tetracenomycin D3
formula: C20H12O8
kcf:
ATOM        28
            1   C8x C    21.1610    0.7321
            2   C8y C    18.5708    0.4333
            3   C8x C    19.0875    0.7333
            4   C8y C    19.6083    0.4333
            5   C5x C    20.1250    0.7292
            6   C8y C    20.6458    0.4333
            7   C8x C    18.5690   -0.2500
            8   C8y C    21.6792    0.4292
            9   C8x C    22.2000    0.7292
            10  C8y C    22.7167    0.4292
            11  C8y C    19.0833   -0.5542
            12  C8y C    19.6042   -0.2542
            13  C5x C    20.1208   -0.5583
            14  C8y C    20.6417   -0.2583
            15  C8y C    21.1583   -0.5625
            16  C8y C    21.6750   -0.2625
            17  C8y C    22.1958   -0.5667
            18  C8y C    22.7167   -0.2625
            19  O1a O    19.0792   -1.1542
            20  O5x O    20.1167   -1.1583
            21  O1a O    21.1542   -1.1625
            22  C1a C    22.1917   -1.1625
            23  O1a O    18.0458    0.7333
            24  C6a C    23.2352   -0.5635
            25  O6a O    23.7525   -0.2604
            26  O6a O    23.2364   -1.1635
            27  O5x O    20.1208    1.3292
            28  O1a O    23.2333    0.7250
BOND        31
            1     2   3 1
            2    14  15 1
            3     1   8 2
            4    15  16 2
            5     4   5 1
            6    16  17 1
            7     8   9 1
            8    17  18 2
            9    11  19 1
            10    9  10 2
            11   13  20 2
            12    5   6 1
            13   15  21 1
            14    7  11 1
            15   17  22 1
            16    6   1 1
            17    2  23 1
            18    4  12 1
            19    6  14 2
            20    8  16 1
            21   10  18 1
            22   11  12 2
            23   18  24 1
            24    3   4 2
            25   24  25 1
            26   12  13 1
            27   24  26 2
            28    2   7 2
            29    5  27 2
            30   13  14 1
            31   10  28 1


entry: C12369
name: --- - Tetracenomycin B3
formula: C21H14O8
kcf:
ATOM        29
            1   C8x C    30.5985    0.8530
            2   C8y C    28.0083    0.5542
            3   C8x C    28.5292    0.8542
            4   C8y C    29.0458    0.5542
            5   C5x C    29.5667    0.8500
            6   C8y C    30.0833    0.5542
            7   C8x C    28.0065   -0.1292
            8   C8y C    31.1167    0.5500
            9   C8x C    31.6375    0.8500
            10  C8y C    32.1542    0.5500
            11  C8y C    28.5250   -0.4333
            12  C8y C    29.0417   -0.1333
            13  C5x C    29.5625   -0.4375
            14  C8y C    30.0792   -0.1375
            15  C8y C    30.5958   -0.4417
            16  C8y C    31.1125   -0.1417
            17  C8y C    31.6333   -0.4458
            18  C8y C    32.1542   -0.1417
            19  O1a O    28.5208   -1.0333
            20  O5x O    29.5583   -1.0375
            21  O1a O    30.5917   -1.0417
            22  C1a C    31.6292   -1.0417
            23  O2a O    27.4875    0.8542
            24  C6a C    32.6727   -0.4427
            25  O6a O    33.1942   -0.1396
            26  O6a O    32.6739   -1.0427
            27  O5x O    29.5625    1.4500
            28  O1a O    32.6708    0.8458
            29  C1a C    26.9670    0.5534
BOND        32
            1    14  15 1
            2     1   8 2
            3    15  16 2
            4     4   5 1
            5    16  17 1
            6     8   9 1
            7    17  18 2
            8    11  19 1
            9     9  10 2
            10   13  20 2
            11    5   6 1
            12   15  21 1
            13    7  11 1
            14   17  22 1
            15    6   1 1
            16    2  23 1
            17    4  12 1
            18    6  14 2
            19    8  16 1
            20   10  18 1
            21   11  12 2
            22   18  24 1
            23    3   4 2
            24   24  25 1
            25   12  13 1
            26   24  26 2
            27    2   7 2
            28    5  27 2
            29   13  14 1
            30   10  28 1
            31    2   3 1
            32   23  29 1


entry: C12370
name: --- - Tetracenomycin E
formula: C22H16O8
kcf:
ATOM        30
            1   C8x C     1.9860   -4.7970
            2   C8y C    -0.6042   -5.0958
            3   C8x C    -0.0833   -4.7958
            4   C8y C     0.4333   -5.0958
            5   C5x C     0.9542   -4.8000
            6   C8y C     1.4708   -5.0958
            7   C8x C    -0.6060   -5.7792
            8   C8y C     2.5042   -5.1000
            9   C8x C     3.0250   -4.8000
            10  C8y C     3.5417   -5.1000
            11  C8y C    -0.0875   -6.0833
            12  C8y C     0.4292   -5.7833
            13  C5x C     0.9500   -6.0875
            14  C8y C     1.4667   -5.7875
            15  C8y C     1.9833   -6.0917
            16  C8y C     2.5000   -5.7917
            17  C8y C     3.0208   -6.0958
            18  C8y C     3.5417   -5.7917
            19  O1a O    -0.0917   -6.6833
            20  O5x O     0.9458   -6.6875
            21  O1a O     1.9792   -6.6917
            22  C1a C     3.0167   -6.6917
            23  O2a O    -1.1250   -4.7958
            24  C6a C     4.0602   -6.0927
            25  O6a O     4.5817   -5.7896
            26  O6a O     4.0614   -6.6927
            27  O5x O     0.9500   -4.2000
            28  O2a O     4.0583   -4.8042
            29  C1a C    -1.6455   -5.0966
            30  C1a C     4.0542   -4.2083
BOND        33
            1     1   8 2
            2    15  16 2
            3     4   5 1
            4    16  17 1
            5     8   9 1
            6    17  18 2
            7    11  19 1
            8     9  10 2
            9    13  20 2
            10    5   6 1
            11   15  21 1
            12    7  11 1
            13   17  22 1
            14    6   1 1
            15    2  23 1
            16    4  12 1
            17    6  14 2
            18    8  16 1
            19   10  18 1
            20   11  12 2
            21   18  24 1
            22    3   4 2
            23   24  25 1
            24   12  13 1
            25   24  26 2
            26    2   7 2
            27    5  27 2
            28   13  14 1
            29   10  28 1
            30    2   3 1
            31   23  29 1
            32   14  15 1
            33   28  30 1


entry: C12371
name: --- - Tetracenomycin A2
formula: C23H18O8
kcf:
ATOM        31
            1   C8x C    11.8568   -4.8262
            2   C8y C     9.2500   -5.1208
            3   C8x C     9.7708   -4.8250
            4   C8y C    10.2917   -5.1208
            5   C5x C    10.8167   -4.8292
            6   C8y C    11.3375   -5.1250
            7   C8x C     9.2482   -5.8125
            8   C8y C    12.3792   -5.1292
            9   C8x C    12.9042   -4.8292
            10  C8y C    13.4208   -5.1292
            11  C8y C     9.7667   -6.1167
            12  C8y C    10.2875   -5.8167
            13  C5x C    10.8125   -6.1208
            14  C8y C    11.3333   -5.8208
            15  C8y C    11.8542   -6.1250
            16  C8y C    12.3750   -5.8250
            17  C8y C    12.9000   -6.1292
            18  C8y C    13.4208   -5.8250
            19  O1a O     9.7625   -6.7208
            20  O5x O    10.8083   -6.7250
            21  O1a O    11.8542   -6.7292
            22  C1a C    12.8958   -6.7292
            23  O2a O     8.7250   -4.8250
            24  C7a C    13.9436   -6.1260
            25  O7a O    14.4692   -5.8229
            26  O7a O    13.9448   -6.7302
            27  O5x O    10.8125   -4.2250
            28  O2a O    13.9417   -4.8333
            29  C1a C     8.2004   -5.1257
            30  C1a C    14.9946   -6.1266
            31  C1a C    13.9375   -4.2333
BOND        34
            1    15  16 2
            2     4   5 1
            3    16  17 1
            4     8   9 1
            5    17  18 2
            6    11  19 1
            7     9  10 2
            8    13  20 2
            9     5   6 1
            10   15  21 1
            11    7  11 1
            12   17  22 1
            13    6   1 1
            14    2  23 1
            15    4  12 1
            16    6  14 2
            17    8  16 1
            18   10  18 1
            19   11  12 2
            20   18  24 1
            21    3   4 2
            22   24  25 1
            23   12  13 1
            24   24  26 2
            25    2   7 2
            26    5  27 2
            27   13  14 1
            28   10  28 1
            29    2   3 1
            30   23  29 1
            31   14  15 1
            32   25  30 1
            33    1   8 2
            34   28  31 1


entry: C12372
name: --- - Tetracenomycin M
formula: C19H16O7
kcf:
ATOM        26
            1   C8x C    11.4985   -4.1804
            2   C8y C     8.9083   -4.4750
            3   C8x C     9.4292   -4.1792
            4   C8y C     9.9458   -4.4750
            5   C5x C    10.4625   -4.1833
            6   C8y C    10.9833   -4.4792
            7   C8x C     8.9065   -5.1625
            8   C8y C    12.0167   -4.4833
            9   C1x C    12.5375   -4.1833
            10  C1y C    13.0542   -4.4833
            11  C8y C     9.4250   -5.4667
            12  C8y C     9.9417   -5.1667
            13  C5x C    10.4625   -5.4708
            14  C8y C    10.9792   -5.1708
            15  C8y C    11.4958   -5.4750
            16  C8y C    12.0125   -5.1750
            17  O1a O     9.4208   -6.0667
            18  O5x O    10.4583   -6.0708
            19  O1a O    11.4917   -6.0750
            20  O1a O     8.3875   -4.1792
            21  O1a O    13.5708   -4.1875
            22  O5x O    10.4643   -3.5833
            23  C1z C    12.5298   -5.4783
            24  C1x C    13.0525   -5.1773
            25  C1a C    12.2292   -6.0000
            26  O1a O    12.8292   -6.0000
BOND        29
            1     2   7 2
            2    13  14 1
            3     2   3 1
            4    14  15 1
            5     1   8 2
            6    15  16 2
            7     4   5 1
            8    11  17 1
            9     8   9 1
            10   13  18 2
            11   15  19 1
            12    9  10 1
            13    2  20 1
            14    5   6 1
            15   10  21 1
            16    4  12 1
            17    6  14 2
            18    8  16 1
            19    7  11 1
            20    5  22 2
            21   10  24 1
            22    6   1 1
            23   16  23 1
            24   11  12 2
            25   23  24 1
            26    3   4 2
            27   23  25 1
            28   12  13 1
            29   23  26 1


entry: C12373
name: --- - Tetracenomycin F1 methylester
formula: C21H16O7
kcf:
ATOM        28
            1   C8x C    11.9652   -8.5012
            2   C8y C     9.3750   -8.8000
            3   C8x C     9.8958   -8.5000
            4   C8y C    10.4125   -8.8000
            5   C1x C    10.9333   -8.5042
            6   C8y C    11.4500   -8.8042
            7   C8x C     9.3732   -9.4833
            8   C8y C    12.4833   -8.8083
            9   C8x C    13.0042   -8.5042
            10  C8y C    13.5208   -8.8083
            11  C8y C     9.8917   -9.7875
            12  C8y C    10.4083   -9.4875
            13  C5x C    10.9292   -9.7917
            14  C8y C    11.4458   -9.4917
            15  C8y C    11.9625   -9.7958
            16  C8y C    12.4792   -9.4958
            17  C8y C    13.0000   -9.8000
            18  C8y C    13.5208   -9.4958
            19  O1a O     9.8875  -10.3875
            20  O5x O    10.9250  -10.3917
            21  O1a O    11.9583  -10.3958
            22  C1a C    12.9958  -10.3958
            23  O1a O     8.8542   -8.5000
            24  C7a C    14.0394   -9.7969
            25  O7a O    14.5609   -9.4937
            26  O7a O    14.0406  -10.3969
            27  O1a O    14.0375   -8.5083
            28  C1a C    15.0922   -9.7984
BOND        31
            1     2   3 1
            2    14  15 1
            3     1   8 2
            4    15  16 2
            5     4   5 1
            6    16  17 1
            7     8   9 1
            8    17  18 2
            9    11  19 1
            10    9  10 2
            11   13  20 2
            12    5   6 1
            13   15  21 1
            14    7  11 1
            15   17  22 1
            16    6   1 1
            17    2  23 1
            18    4  12 1
            19    6  14 2
            20    8  16 1
            21   10  18 1
            22   11  12 2
            23   18  24 1
            24    3   4 2
            25   24  25 1
            26   12  13 1
            27   24  26 2
            28    2   7 2
            29   10  27 1
            30   13  14 1
            31   25  28 1


entry: C12374
name: --- - Decarboxytetracenomycin F1
formula: C19H14O5
kcf:
ATOM        24
            1   C8x C    11.8568  -11.8012
            2   C8y C     9.2667  -12.1000
            3   C8x C     9.7875  -11.8000
            4   C8y C    10.3042  -12.1000
            5   C1x C    10.8208  -11.8042
            6   C8y C    11.3417  -12.1042
            7   C8x C     9.2649  -12.7875
            8   C8y C    12.3750  -12.1083
            9   C8x C    12.8958  -11.8042
            10  C8y C    13.4125  -12.1083
            11  C8y C     9.7833  -13.0875
            12  C8y C    10.3000  -12.7917
            13  C5x C    10.8208  -13.0917
            14  C8y C    11.3375  -12.7917
            15  C8y C    11.8542  -13.0958
            16  C8y C    12.3708  -12.7958
            17  C8y C    12.8917  -13.1000
            18  C8x C    13.4125  -12.7958
            19  O1a O     9.7792  -13.6875
            20  O5x O    10.8167  -13.6917
            21  O1a O    11.8500  -13.6958
            22  C1a C    12.8875  -13.6958
            23  O1a O     8.7458  -11.8000
            24  O1a O    13.9292  -11.8083
BOND        27
            1     3   4 2
            2    12  13 1
            3     2   7 2
            4    13  14 1
            5     2   3 1
            6    14  15 1
            7     1   8 2
            8    15  16 2
            9     4   5 1
            10   16  17 1
            11    8   9 1
            12   17  18 2
            13   11  19 1
            14    9  10 2
            15   13  20 2
            16    5   6 1
            17   15  21 1
            18    7  11 1
            19   17  22 1
            20    6   1 1
            21    2  23 1
            22    4  12 1
            23    6  14 2
            24    8  16 1
            25   10  18 1
            26   11  12 2
            27   10  24 1


entry: C12375
name: --- - Tetracenomycin D3 methylester
formula: C21H14O8
kcf:
ATOM        29
            1   C8x C    11.9902  -16.6345
            2   C8y C     9.4000  -16.9292
            3   C8x C     9.9167  -16.6333
            4   C8y C    10.4375  -16.9292
            5   C5x C    10.9542  -16.6375
            6   C8y C    11.4750  -16.9333
            7   C8x C     9.3982  -17.6167
            8   C8y C    12.5083  -16.9375
            9   C8x C    13.0292  -16.6375
            10  C8y C    13.5458  -16.9375
            11  C8y C     9.9125  -17.9167
            12  C8y C    10.4333  -17.6208
            13  C5x C    10.9500  -17.9208
            14  C8y C    11.4708  -17.6250
            15  C8y C    11.9875  -17.9250
            16  C8y C    12.5042  -17.6292
            17  C8y C    13.0250  -17.9292
            18  C8y C    13.5458  -17.6292
            19  O1a O     9.9083  -18.5167
            20  O5x O    10.9458  -18.5208
            21  O1a O    11.9833  -18.5250
            22  C1a C    13.0208  -18.5250
            23  O1a O     8.8750  -16.6333
            24  C7a C    14.0644  -17.9260
            25  O7a O    14.5859  -17.6271
            26  O7a O    14.0656  -18.5260
            27  O5x O    10.9500  -16.0375
            28  O1a O    14.0625  -16.6417
            29  C1a C    15.1055  -17.9292
BOND        32
            1    14  15 1
            2     1   8 2
            3    15  16 2
            4     4   5 1
            5    16  17 1
            6     8   9 1
            7    17  18 2
            8    11  19 1
            9     9  10 2
            10   13  20 2
            11    5   6 1
            12   15  21 1
            13    7  11 1
            14   17  22 1
            15    6   1 1
            16    2  23 1
            17    4  12 1
            18    6  14 2
            19    8  16 1
            20   10  18 1
            21   11  12 2
            22   18  24 1
            23    3   4 2
            24   24  25 1
            25   12  13 1
            26   24  26 2
            27    2   7 2
            28    5  27 2
            29   13  14 1
            30   10  28 1
            31    2   3 1
            32   25  29 1


entry: C12376
name: --- - Tetracenomycin D1
formula: C19H12O6
kcf:
ATOM        25
            1   C8x C    11.8902  -20.8345
            2   C8y C     9.3000  -21.1292
            3   C8x C     9.8208  -20.8333
            4   C8y C    10.3375  -21.1292
            5   C5x C    10.8542  -20.8375
            6   C8y C    11.3750  -21.1333
            7   C8x C     9.2982  -21.8167
            8   C8y C    12.4083  -21.1375
            9   C8x C    12.9292  -20.8375
            10  C8y C    13.4458  -21.1375
            11  C8y C     9.8167  -22.1208
            12  C8y C    10.3333  -21.8208
            13  C5x C    10.8542  -22.1250
            14  C8y C    11.3708  -21.8250
            15  C8y C    11.8875  -22.1292
            16  C8y C    12.4042  -21.8292
            17  C8y C    12.9250  -22.1333
            18  C8x C    13.4458  -21.8292
            19  O1a O     9.8125  -22.7208
            20  O5x O    10.8500  -22.7250
            21  O1a O    11.8833  -22.7292
            22  C1a C    12.9208  -22.7292
            23  O1a O     8.7792  -20.8333
            24  O5x O    10.8542  -20.2375
            25  O1a O    13.9625  -20.8417
BOND        28
            1    12  13 1
            2     2   7 2
            3    13  14 1
            4     2   3 1
            5    14  15 1
            6     1   8 2
            7    15  16 2
            8     4   5 1
            9    16  17 1
            10    8   9 1
            11   17  18 2
            12   11  19 1
            13    9  10 2
            14   13  20 2
            15    5   6 1
            16   15  21 1
            17    7  11 1
            18   17  22 1
            19    6   1 1
            20    2  23 1
            21    4  12 1
            22    6  14 2
            23    8  16 1
            24   10  18 1
            25   11  12 2
            26    5  24 2
            27    3   4 2
            28   10  25 1


entry: C12377
name: --- - Tetracenomycin B1
formula: C20H14O6
kcf:
ATOM        26
            1   C8x C    12.5277  -25.1804
            2   C8y C     9.9333  -25.4750
            3   C8x C    10.4542  -25.1792
            4   C8y C    10.9708  -25.4750
            5   C5x C    11.4917  -25.1833
            6   C8y C    12.0083  -25.4792
            7   C8x C     9.9315  -26.1625
            8   C8y C    13.0417  -25.4833
            9   C8x C    13.5667  -25.1833
            10  C8y C    14.0792  -25.4833
            11  C8y C    10.4500  -26.4667
            12  C8y C    10.9667  -26.1667
            13  C5x C    11.4875  -26.4708
            14  C8y C    12.0042  -26.1708
            15  C8y C    12.5250  -26.4750
            16  C8y C    13.0375  -26.1750
            17  C8y C    13.5625  -26.4792
            18  C8x C    14.0792  -26.1750
            19  O1a O    10.4458  -27.0667
            20  O5x O    11.4833  -27.0708
            21  O1a O    12.5208  -27.0750
            22  C1a C    13.5583  -27.0750
            23  O2a O     9.4125  -25.1792
            24  O5x O    11.4875  -24.5833
            25  O1a O    14.6000  -25.1875
            26  C1a C     8.8920  -25.4799
BOND        29
            1     2   7 2
            2    13  14 1
            3     2   3 1
            4    14  15 1
            5     1   8 2
            6    15  16 2
            7     4   5 1
            8    16  17 1
            9     8   9 1
            10   17  18 2
            11   11  19 1
            12    9  10 2
            13   13  20 2
            14    5   6 1
            15   15  21 1
            16    7  11 1
            17   17  22 1
            18    6   1 1
            19    2  23 1
            20    4  12 1
            21    6  14 2
            22    8  16 1
            23   10  18 1
            24   11  12 2
            25    5  24 2
            26    3   4 2
            27   10  25 1
            28   12  13 1
            29   23  26 1


entry: C12378
name: --- - Tetracenomycin B2
formula: C22H16O8
kcf:
ATOM        30
            1   C8x C    11.1735  -30.6720
            2   C8y C     8.5833  -30.9667
            3   C8x C     9.1042  -30.6708
            4   C8y C     9.6208  -30.9667
            5   C5x C    10.1417  -30.6750
            6   C8y C    10.6583  -30.9708
            7   C8x C     8.5815  -31.6542
            8   C8y C    11.6917  -30.9750
            9   C8x C    12.2125  -30.6750
            10  C8y C    12.7292  -30.9750
            11  C8y C     9.1000  -31.9542
            12  C8y C     9.6167  -31.6583
            13  C5x C    10.1375  -31.9583
            14  C8y C    10.6542  -31.6625
            15  C8y C    11.1708  -31.9625
            16  C8y C    11.6875  -31.6667
            17  C8y C    12.2083  -31.9667
            18  C8y C    12.7292  -31.6667
            19  O1a O     9.0958  -32.5542
            20  O5x O    10.1333  -32.5583
            21  O1a O    11.1708  -32.5625
            22  C1a C    12.2042  -32.5625
            23  O2a O     8.0625  -30.6708
            24  C7a C    13.2477  -31.9635
            25  O7a O    13.7692  -31.6646
            26  O7a O    13.2489  -32.5635
            27  O5x O    10.1375  -30.0750
            28  O1a O    13.2458  -30.6792
            29  C1a C     7.5420  -30.9716
            30  C1a C    14.2987  -31.9724
BOND        33
            1     1   8 2
            2    15  16 2
            3     4   5 1
            4    16  17 1
            5     8   9 1
            6    17  18 2
            7    11  19 1
            8     9  10 2
            9    13  20 2
            10    5   6 1
            11   15  21 1
            12    7  11 1
            13   17  22 1
            14    6   1 1
            15    2  23 1
            16    4  12 1
            17    6  14 2
            18    8  16 1
            19   10  18 1
            20   11  12 2
            21   18  24 1
            22    3   4 2
            23   24  25 1
            24   12  13 1
            25   24  26 2
            26    2   7 2
            27    5  27 2
            28   13  14 1
            29   10  28 1
            30    2   3 1
            31   23  29 1
            32   14  15 1
            33   25  30 1


entry: C12379
name: --- - 8-Demethyltetracenomycin C
formula: C22H18O11
kcf:
ATOM        33
            1   C8x C    11.4443  -35.2929
            2   C2y C     8.8375  -35.5917
            3   C5x C     9.3583  -35.2917
            4   C1z C     9.8792  -35.5917
            5   C5x C    10.4042  -35.2958
            6   C8y C    10.9250  -35.5958
            7   C2x C     8.8357  -36.2833
            8   C8y C    11.9667  -35.6000
            9   C8x C    12.4917  -35.2958
            10  C8y C    13.0083  -35.6000
            11  C1y C     9.3542  -36.5875
            12  C1z C     9.8750  -36.2875
            13  C5x C    10.4000  -36.5917
            14  C8y C    10.9208  -36.2917
            15  C8y C    11.4417  -36.5958
            16  C8y C    11.9625  -36.2958
            17  C8y C    12.4875  -36.6000
            18  C8y C    13.0083  -36.2958
            19  O1a O     9.3500  -37.1917
            20  O5x O    10.3958  -37.1958
            21  O1a O    11.4375  -37.2000
            22  C1a C    12.4833  -37.2000
            23  O2a O     8.3125  -35.2917
            24  C7a C    13.5311  -36.5969
            25  O7a O    14.0567  -36.2937
            26  O7a O    13.5323  -37.2010
            27  O5x O    10.4000  -34.6917
            28  O1a O    13.5292  -35.3000
            29  C1a C     7.7879  -35.5966
            30  O5x O     9.3542  -34.6875
            31  O1a O     9.8750  -34.9875
            32  O1a O     9.8708  -36.8917
            33  C1a C    14.5870  -36.6002
BOND        36
            1    16  17 1
            2     8   9 1
            3    17  18 2
            4    11  19 1
            5     9  10 2
            6    13  20 2
            7     5   6 1
            8    15  21 1
            9     7  11 1
            10   17  22 1
            11    6   1 1
            12    2  23 1
            13    4  12 1
            14    6  14 2
            15    8  16 1
            16   10  18 1
            17   11  12 1
            18   18  24 1
            19    3   4 1
            20   24  25 1
            21   12  13 1
            22   24  26 2
            23    2   7 2
            24    5  27 2
            25   13  14 1
            26   10  28 1
            27    2   3 1
            28   23  29 1
            29   14  15 1
            30    3  30 2
            31    1   8 2
            32    4  31 1 #Up
            33   15  16 2
            34   12  32 1 #Up
            35    4   5 1
            36   25  33 1


entry: C12380
name: --- - Tetracenomycin X
formula: C24H20O11
kcf:
ATOM        35
            1   C8x C    10.5943  -42.4137
            2   C2y C     7.9875  -42.7125
            3   C5x C     8.5083  -42.4125
            4   C1z C     9.0292  -42.7125
            5   C5x C     9.5542  -42.4167
            6   C8y C    10.0750  -42.7167
            7   C2x C     7.9857  -43.4042
            8   C8y C    11.1167  -42.7208
            9   C8x C    11.6417  -42.4167
            10  C8y C    12.1583  -42.7208
            11  C5x C     8.5042  -43.7083
            12  C1z C     9.0250  -43.4083
            13  C5x C     9.5500  -43.7125
            14  C8y C    10.0708  -43.4125
            15  C8y C    10.5917  -43.7167
            16  C8y C    11.1125  -43.4167
            17  C8y C    11.6375  -43.7208
            18  C8y C    12.1583  -43.4167
            19  O5x O     8.5000  -44.3125
            20  O5x O     9.5458  -44.3167
            21  O1a O    10.5875  -44.3208
            22  C1a C    11.6333  -44.3208
            23  O2a O     7.4625  -42.4125
            24  C7a C    12.6811  -43.7177
            25  O7a O    13.2067  -43.4146
            26  O7a O    12.6823  -44.3219
            27  O5x O     9.5500  -41.8125
            28  O2a O    12.6792  -42.4208
            29  C1a C     6.9379  -42.7174
            30  C1a C    13.2049  -42.7239
            31  O5x O     8.5083  -41.8083
            32  O2a O     9.0208  -44.0125
            33  O1a O     9.0250  -42.1083
            34  C1a C     9.0167  -44.6167
            35  C1a C    13.7370  -43.7211
BOND        38
            1    17  18 2
            2    11  19 2
            3     9  10 2
            4    13  20 2
            5     5   6 1
            6    15  21 1
            7     7  11 1
            8    17  22 1
            9     6   1 1
            10    2  23 1
            11    4  12 1
            12    6  14 2
            13    8  16 1
            14   10  18 1
            15   11  12 1
            16   18  24 1
            17    3   4 1
            18   24  25 1
            19   12  13 1
            20   24  26 2
            21    2   7 2
            22    5  27 2
            23   13  14 1
            24   10  28 1
            25    2   3 1
            26   23  29 1
            27   14  15 1
            28   28  30 1
            29    1   8 2
            30    3  31 2
            31   15  16 2
            32   12  32 1 #Up
            33    4   5 1
            34    4  33 1 #Up
            35   16  17 1
            36   32  34 1
            37    8   9 1
            38   25  35 1


entry: C12381
name: --- - Elloramycin A
formula: C32H36O15
kcf:
ATOM        47
            1   C1y C    22.3750  -13.9833
            2   C1y C    22.3750  -13.3792
            3   C1y C    22.9037  -13.0750
            4   C1y C    23.4240  -13.3792
            5   C1y C    23.4240  -13.9833
            6   O2x O    22.9037  -14.2833
            7   O2a O    21.8500  -14.2875
            8   O2a O    21.8527  -13.0773
            9   O2a O    22.9047  -12.4708
            10  O2a O    23.9468  -13.0782
            11  C1a C    23.9459  -14.2858
            12  C1a C    21.3308  -13.3797
            13  C1a C    23.4274  -12.1697
            14  C1a C    23.9482  -12.4741
            15  C8x C    19.7652  -14.2804
            16  C2y C    17.1542  -14.5792
            17  C1y C    17.6792  -14.2792
            18  C1z C    18.2000  -14.5792
            19  C5x C    18.7208  -14.2833
            20  C8y C    19.2458  -14.5833
            21  C2x C    17.1524  -15.2708
            22  C8y C    20.2833  -14.5875
            23  C8x C    20.8083  -14.2833
            24  C8y C    21.3292  -14.5875
            25  C5x C    17.6750  -15.5750
            26  C1z C    18.1958  -15.2750
            27  C5x C    18.7167  -15.5792
            28  C8y C    19.2417  -15.2792
            29  C8y C    19.7625  -15.5833
            30  C8y C    20.2792  -15.2833
            31  C8y C    20.8042  -15.5875
            32  C8y C    21.3292  -15.2833
            33  O5x O    17.6708  -16.1792
            34  O5x O    18.7125  -16.1833
            35  O1a O    19.7583  -16.1875
            36  C1a C    20.8000  -16.1875
            37  O2a O    16.6292  -14.2792
            38  C7a C    21.8519  -15.5844
            39  O7a O    22.3734  -15.2812
            40  O7a O    21.8531  -16.1885
            41  C1a C    16.1087  -14.5841
            42  O1a O    17.6750  -13.6750
            43  O2a O    18.1917  -15.8792
            44  O1a O    18.1958  -13.9750
            45  C1a C    18.1875  -16.4833
            46  O5x O    18.7167  -13.6792
            47  C1a C    22.3758  -16.4896
BOND        51
            1    23  24 2
            2     8  12 1
            3    21  25 1
            4     6   1 1
            5    25  26 1
            6     9  13 1
            7    26  27 1
            8    27  28 1
            9    10  14 1
            10   28  29 1
            11    1   7 1 #Down
            12   29  30 2
            13    1   2 1
            14   30  31 1
            15    2   8 1 #Up
            16   31  32 2
            17   16  17 1
            18   25  33 2
            19    2   3 1
            20   27  34 2
            21   17  18 1
            22   29  35 1
            23    3   9 1 #Up
            24   31  36 1
            25   18  19 1
            26   16  37 1
            27   18  26 1
            28   20  28 2
            29   22  30 1
            30   24  32 1
            31    3   4 1
            32   32  38 1
            33   19  20 1
            34   38  39 2
            35   20  15 1
            36   38  40 1
            37   24   7 1
            38    4  10 1 #Down
            39   37  41 1
            40   16  21 2
            41   17  42 1 #Up
            42    4   5 1
            43   26  43 1 #Up
            44   15  22 2
            45   18  44 1 #Up
            46    5  11 1 #Up
            47   43  45 1
            48   22  23 1
            49   19  46 2
            50    5   6 1
            51   40  47 1


entry: C12382
name: --- - 4-Demethylpremithramycinone
formula: C20H16O9
kcf:
ATOM        29
            1   O1a O    33.0235   -2.7387
            2   C1x C    30.9443   -2.7387
            3   C8y C    28.3458   -3.0292
            4   C8x C    28.8667   -2.7333
            5   C8y C    29.3875   -3.0333
            6   C8x C    29.9042   -2.7375
            7   C8y C    30.4250   -3.0333
            8   C8x C    28.3482   -3.7208
            9   C1y C    31.4667   -3.0375
            10  C1y C    31.9875   -2.7417
            11  C2y C    32.5042   -3.0375
            12  C8y C    28.8667   -4.0250
            13  C8y C    29.3833   -3.7250
            14  C8y C    29.9000   -4.0292
            15  C8y C    30.4208   -3.7292
            16  C5x C    30.9417   -4.0292
            17  C1z C    31.4625   -3.7333
            18  C5x C    31.9833   -4.0333
            19  C2y C    32.5000   -3.7333
            20  C5a C    33.0208   -4.0375
            21  C1a C    33.5417   -3.7375
            22  O1a O    28.8625   -4.6250
            23  O1a O    29.9000   -4.6292
            24  O5x O    30.9375   -4.6333
            25  O5x O    31.9792   -4.6333
            26  O5a O    33.0167   -4.6375
            27  O1a O    27.8208   -2.7333
            28  O1a O    31.4583   -4.3417
            29  O1a O    31.9833   -2.1333
BOND        32
            1     3   4 1
            2    15  16 1
            3     2   9 1
            4    16  17 1
            5     5   6 1
            6    17  18 1
            7     9  10 1
            8    18  19 1
            9    19  20 1
            10   10  11 1
            11   20  21 1
            12   11   1 1
            13   12  22 1
            14    6   7 2
            15   14  23 1
            16    8  12 1
            17   16  24 2
            18    7   2 1
            19   18  25 2
            20   12  13 2
            21   20  26 2
            22    4   5 2
            23    3  27 1
            24    5  13 1
            25    7  15 1
            26    9  17 1
            27   11  19 2
            28   13  14 1
            29    3   8 2
            30   17  28 1 #Down
            31   14  15 2
            32   10  29 1 #Down


entry: C12383
name: --- - Premithramycinone
formula: C21H18O9
kcf:
ATOM        30
            1   O1a O    24.3277   -5.5845
            2   C1x C    22.2485   -5.5845
            3   C8y C    19.6500   -5.8750
            4   C8x C    20.1708   -5.5792
            5   C8y C    20.6917   -5.8792
            6   C8x C    21.2083   -5.5833
            7   C8y C    21.7292   -5.8792
            8   C8x C    19.6524   -6.5667
            9   C1y C    22.7708   -5.8833
            10  C1y C    23.2917   -5.5875
            11  C2y C    23.8083   -5.8833
            12  C8y C    20.1708   -6.8708
            13  C8y C    20.6875   -6.5708
            14  C8y C    21.2042   -6.8750
            15  C8y C    21.7250   -6.5750
            16  C5x C    22.2458   -6.8750
            17  C1z C    22.7667   -6.5792
            18  C5x C    23.2875   -6.8792
            19  C2y C    23.8042   -6.5792
            20  C5a C    24.3250   -6.8833
            21  C1a C    24.8458   -6.5833
            22  O1a O    20.1667   -7.4708
            23  O1a O    21.2042   -7.4750
            24  O5x O    22.2417   -7.4792
            25  O5x O    23.2833   -7.4792
            26  O5a O    24.3208   -7.4833
            27  O1a O    19.1250   -5.5792
            28  O1a O    22.7625   -7.1875
            29  O2a O    23.2875   -4.9792
            30  C1a C    23.8117   -4.6693
BOND        33
            1    15  16 1
            2     2   9 1
            3    16  17 1
            4     5   6 1
            5    17  18 1
            6     9  10 1
            7    18  19 1
            8    19  20 1
            9    10  11 1
            10   20  21 1
            11   11   1 1
            12   12  22 1
            13    6   7 2
            14   14  23 1
            15    8  12 1
            16   16  24 2
            17    7   2 1
            18   18  25 2
            19   12  13 2
            20   20  26 2
            21    4   5 2
            22    3  27 1
            23    5  13 1
            24    7  15 1
            25    9  17 1
            26   11  19 2
            27   13  14 1
            28    3   8 2
            29   17  28 1 #Down
            30   14  15 2
            31   10  29 1 #Down
            32    3   4 1
            33   29  30 1


entry: C12384
name: --- - Premithramycin A1
formula: C27H28O12
kcf:
ATOM        39
            1   C1y C    30.9782  -11.6676
            2   C1y C    30.9782  -11.0759
            3   O2x O    31.4902  -10.7759
            4   C1y C    32.0022  -11.0759
            5   C1x C    32.0022  -11.6676
            6   C1y C    31.4902  -11.9593
            7   O2a O    32.5167  -10.7792
            8   C1a C    30.4643  -10.7783
            9   O1a O    30.4652  -11.9626
            10  O1a O    31.4912  -12.5551
            11  O1a O    34.0443   -8.4095
            12  C1x C    32.0193   -8.4095
            13  C8y C    29.4875   -8.6958
            14  C8x C    29.9958   -8.4042
            15  C8y C    30.5000   -8.7000
            16  C8x C    31.0042   -8.4083
            17  C8y C    31.5125   -8.7000
            18  C8x C    29.4899   -9.3708
            19  C1y C    32.5250   -8.7042
            20  C1y C    33.0333   -8.4125
            21  C2y C    33.5375   -8.7042
            22  C8y C    29.9958   -9.6625
            23  C8y C    30.4958   -9.3750
            24  C8y C    31.0000   -9.6667
            25  C8y C    31.5083   -9.3792
            26  C5x C    32.0167   -9.6667
            27  C1z C    32.5208   -9.3833
            28  C5x C    33.0292   -9.6708
            29  C2y C    33.5333   -9.3833
            30  C5a C    34.0417   -9.6750
            31  C1a C    34.5458   -9.3833
            32  O1a O    29.9917  -10.2458
            33  O1a O    31.0000  -10.2500
            34  O5x O    32.0125  -10.2542
            35  O5x O    33.0250  -10.2542
            36  O5a O    34.0375  -10.2583
            37  O1a O    28.9792   -8.4042
            38  O2a O    33.0292   -7.8208
            39  C1a C    33.5408   -7.5235
BOND        43
            1    20  21 1
            2    21  11 1
            3     4   5 1
            4    18  22 1
            5     5   6 1
            6    22  23 2
            7     6   1 1
            8    23  24 1
            9    24  25 2
            10   13  14 1
            11   25  26 1
            12    4   7 1 #Up
            13   26  27 1
            14   14  15 2
            15   27  28 1
            16    1   2 1
            17   28  29 1
            18   15  16 1
            19   29  30 1
            20    2   8 1 #Up
            21   30  31 1
            22   16  17 2
            23   22  32 1
            24   17  12 1
            25   24  33 1
            26    2   3 1
            27   26  34 2
            28   13  18 2
            29   28  35 2
            30    1   9 1 #Down
            31   30  36 2
            32   12  19 1
            33   13  37 1
            34   15  23 1
            35   17  25 1
            36   19  27 1
            37   21  29 2
            38    3   4 1
            39   27   7 1 #Down
            40   19  20 1
            41   20  38 1 #Down
            42    6  10 1 #Up
            43   38  39 1


entry: C12385
name: --- - Premithramycin A2'
formula: C33H38O15
kcf:
ATOM        48
            1   C1y C    28.8569  -21.6643
            2   C1y C    28.8569  -21.0643
            3   O2x O    29.3773  -20.7643
            4   C1y C    29.8893  -21.0643
            5   C1x C    29.8893  -21.6643
            6   C1y C    29.3773  -21.9602
            7   O2a O    30.4079  -20.7676
            8   C1a C    28.3430  -20.7667
            9   O1a O    28.3439  -21.9636
            10  O1a O    29.3783  -22.5560
            11  C1y C    29.8865  -19.8759
            12  C1y C    29.8865  -19.2801
            13  O2x O    30.4069  -18.9801
            14  C1y C    30.9231  -19.2801
            15  C1x C    30.9231  -19.8759
            16  C1y C    30.4069  -20.1718
            17  O2a O    31.4375  -18.9833
            18  C1a C    29.3726  -18.9824
            19  O1a O    29.3735  -20.1751
            20  O1a O    32.9735  -16.6012
            21  C1x C    30.9402  -16.6012
            22  C8y C    28.3875  -16.8875
            23  C8x C    28.9000  -16.5958
            24  C8y C    29.4125  -16.8917
            25  C8x C    29.9167  -16.6000
            26  C8y C    30.4292  -16.8917
            27  C8x C    28.3899  -17.5625
            28  C1y C    31.4458  -16.8958
            29  C1y C    31.9583  -16.6042
            30  C2y C    32.4667  -16.8958
            31  C8y C    28.9000  -17.8583
            32  C8y C    29.4083  -17.5667
            33  C8y C    29.9125  -17.8625
            34  C8y C    30.4250  -17.5708
            35  C5x C    30.9375  -17.8625
            36  C1z C    31.4417  -17.5750
            37  C5x C    31.9542  -17.8667
            38  C2y C    32.4625  -17.5750
            39  C5a C    32.9708  -17.8708
            40  C1a C    33.4833  -17.5792
            41  O1a O    28.8958  -18.4500
            42  O1a O    29.9125  -18.4542
            43  O5x O    30.9333  -18.4583
            44  O5x O    31.9500  -18.4583
            45  O5a O    32.9667  -18.4625
            46  O1a O    27.8792  -16.5958
            47  O2a O    31.9542  -16.0083
            48  C1a C    32.4700  -15.7026
BOND        53
            1     4   7 1 #Up
            2    25  26 2
            3    26  21 1
            4     1   2 1
            5    22  27 2
            6    11  12 1
            7    21  28 1
            8    12  13 1
            9    28  29 1
            10   13  14 1
            11   29  30 1
            12   30  20 1
            13   14  15 1
            14   27  31 1
            15   15  16 1
            16   31  32 2
            17   16  11 1
            18   32  33 1
            19    2   8 1 #Up
            20   33  34 2
            21   14  17 1 #Up
            22   34  35 1
            23    2   3 1
            24   35  36 1
            25   12  18 1 #Up
            26   36  37 1
            27    1   9 1 #Up
            28   37  38 1
            29   11  19 1 #Down
            30   38  39 1
            31   16   7 1 #Up
            32   39  40 1
            33    3   4 1
            34   31  41 1
            35    6  10 1 #Up
            36   33  42 1
            37    4   5 1
            38   35  43 2
            39    5   6 1
            40   37  44 2
            41   22  23 1
            42   39  45 2
            43    6   1 1
            44   22  46 1
            45   24  32 1
            46   26  34 1
            47   28  36 1
            48   30  38 2
            49   23  24 2
            50   36  17 1 #Down
            51   29  47 1 #Down
            52   24  25 1
            53   47  48 1


entry: C12386
name: --- - Premithramycin A3'
formula: C40H50O18
kcf:
ATOM        58
            1   C1y C    25.8065  -32.1194
            2   C1y C    25.8065  -31.5194
            3   O2x O    26.3310  -31.2153
            4   C1y C    26.8472  -31.5194
            5   C1x C    26.8472  -32.1194
            6   C1z C    26.3310  -32.4153
            7   O2a O    27.3700  -31.2185
            8   C1a C    25.2884  -31.2176
            9   O1a O    25.2893  -32.4186
            10  O1a O    26.7491  -32.8435
            11  C1a C    25.9033  -32.8435
            12  C1y C    26.8444  -30.3227
            13  C1y C    26.8444  -29.7227
            14  O2x O    27.3689  -29.4185
            15  C1y C    27.8851  -29.7227
            16  C1x C    27.8851  -30.3227
            17  C1y C    27.3689  -30.6185
            18  O2a O    28.4037  -29.4218
            19  C1a C    26.3263  -29.4208
            20  O1a O    26.3272  -30.6219
            21  C1y C    27.8824  -28.5218
            22  C1y C    27.8824  -27.9218
            23  O2x O    28.4027  -27.6218
            24  C1y C    28.9231  -27.9218
            25  C1x C    28.9231  -28.5218
            26  C1y C    28.4027  -28.8218
            27  O2a O    29.4417  -27.6250
            28  C1a C    27.3643  -27.6241
            29  O1a O    27.3652  -28.8251
            30  O1a O    30.9902  -25.2262
            31  C1x C    28.9402  -25.2262
            32  C8y C    26.3708  -25.5125
            33  C8x C    26.8875  -25.2208
            34  C8y C    27.4000  -25.5167
            35  C8x C    27.9125  -25.2250
            36  C8y C    28.4250  -25.5167
            37  C8x C    26.3732  -26.1958
            38  C1y C    29.4500  -25.5208
            39  C1y C    29.9667  -25.2292
            40  C2y C    30.4750  -25.5208
            41  C8y C    26.8875  -26.4917
            42  C8y C    27.3958  -26.2000
            43  C8y C    27.9083  -26.4958
            44  C8y C    28.4208  -26.2042
            45  C5x C    28.9375  -26.4958
            46  C1z C    29.4458  -26.2083
            47  C5x C    29.9625  -26.5000
            48  C2y C    30.4708  -26.2083
            49  C5a C    30.9875  -26.5042
            50  C1a C    31.5000  -26.2125
            51  O1a O    26.8833  -27.0833
            52  O1a O    27.9083  -27.0875
            53  O5x O    28.9333  -27.0917
            54  O5x O    29.9583  -27.0917
            55  O5a O    30.9833  -27.0958
            56  O1a O    25.8583  -25.2208
            57  O2a O    29.9625  -24.6250
            58  C1a C    30.4783  -24.3235
BOND        64
            1    21  29 1 #Down
            2    26  18 1 #Up
            3    12  13 1
            4    13  14 1
            5    14  15 1
            6    15  16 1
            7    32  33 1
            8    16  17 1
            9    33  34 2
            10   17  12 1
            11   34  35 1
            12    2   3 1
            13   35  36 2
            14   36  31 1
            15   15  18 1 #Up
            16   32  37 2
            17    1   9 1 #Down
            18   31  38 1
            19   13  19 1 #Up
            20   38  39 1
            21    3   4 1
            22   39  40 1
            23   40  30 1
            24   12  20 1 #Up
            25   37  41 1
            26   17   7 1 #Up
            27   41  42 2
            28    6  10 1 #Down
            29   42  43 1
            30    4   5 1
            31   43  44 2
            32    6  11 1 #Up
            33   44  45 1
            34    5   6 1
            35   45  46 1
            36    6   1 1
            37   46  47 1
            38   47  48 1
            39   21  22 1
            40   48  49 1
            41   22  23 1
            42   49  50 1
            43   23  24 1
            44   41  51 1
            45   24  25 1
            46   43  52 1
            47   25  26 1
            48   45  53 2
            49   26  21 1
            50   47  54 2
            51    4   7 1 #Up
            52   49  55 2
            53   24  27 1 #Up
            54   32  56 1
            55   34  42 1
            56   36  44 1
            57   38  46 1
            58   40  48 2
            59    1   2 1
            60   46  27 1 #Down
            61   22  28 1 #Up
            62   39  57 1 #Down
            63    2   8 1 #Up
            64   57  58 1


entry: C12387
name: --- - Premithramycin A3
formula: C41H52O18
kcf:
ATOM        59
            1   C1y C    25.9523  -42.7944
            2   C1y C    25.9523  -42.1944
            3   O2x O    26.4769  -41.8903
            4   C1y C    26.9930  -42.1944
            5   C1x C    26.9930  -42.7944
            6   C1z C    26.4769  -43.0903
            7   O2a O    27.5158  -41.8935
            8   C1a C    25.4342  -41.8926
            9   O1a O    25.4351  -43.0936
            10  O1a O    26.8950  -43.5185
            11  C1a C    26.0491  -43.5185
            12  C1y C    26.9903  -40.9977
            13  C1y C    26.9903  -40.3977
            14  O2x O    27.5148  -40.0935
            15  C1y C    28.0310  -40.3977
            16  C1x C    28.0310  -40.9977
            17  C1y C    27.5148  -41.2935
            18  O2a O    28.5496  -40.0968
            19  C1a C    26.4722  -40.0958
            20  O1a O    26.4731  -41.2969
            21  C1y C    28.0282  -39.1968
            22  C1y C    28.0282  -38.5968
            23  O2x O    28.5485  -38.2968
            24  C1y C    29.0689  -38.5968
            25  C1x C    29.0689  -39.1968
            26  C1y C    28.5485  -39.4968
            27  O2a O    29.5875  -38.3000
            28  C1a C    27.5101  -38.2991
            29  O1a O    27.5110  -39.5001
            30  O1a O    31.1360  -35.9012
            31  C1x C    29.0860  -35.9012
            32  C8y C    26.5167  -36.1875
            33  C8x C    27.0333  -35.8958
            34  C8y C    27.5458  -36.1917
            35  C8x C    28.0583  -35.9000
            36  C8y C    28.5708  -36.1917
            37  C8y C    26.5190  -36.8708
            38  C1y C    29.5958  -36.1958
            39  C1y C    30.1125  -35.9042
            40  C2y C    30.6208  -36.1958
            41  C8y C    27.0333  -37.1667
            42  C8y C    27.5417  -36.8750
            43  C8y C    28.0542  -37.1708
            44  C8y C    28.5667  -36.8792
            45  C5x C    29.0833  -37.1708
            46  C1z C    29.5917  -36.8833
            47  C5x C    30.1083  -37.1750
            48  C2y C    30.6167  -36.8833
            49  C5a C    31.1333  -37.1792
            50  C1a C    31.6458  -36.8875
            51  O1a O    27.0292  -37.7583
            52  O1a O    28.0542  -37.7625
            53  O5x O    29.0792  -37.7667
            54  O5x O    30.1042  -37.7667
            55  O5a O    31.1292  -37.7708
            56  O1a O    26.0042  -35.8958
            57  O2a O    30.1083  -35.3000
            58  C1a C    30.6242  -34.9985
            59  C1a C    26.0011  -37.1687
BOND        65
            1    26  18 1 #Up
            2    12  13 1
            3    13  14 1
            4    14  15 1
            5    15  16 1
            6    32  33 1
            7    16  17 1
            8    33  34 2
            9    17  12 1
            10   34  35 1
            11    2   3 1
            12   35  36 2
            13   36  31 1
            14   15  18 1 #Up
            15   32  37 2
            16    1   9 1 #Down
            17   31  38 1
            18   13  19 1 #Up
            19   38  39 1
            20    3   4 1
            21   39  40 1
            22   40  30 1
            23   12  20 1 #Up
            24   37  41 1
            25   17   7 1 #Up
            26   41  42 2
            27    6  10 1 #Down
            28   42  43 1
            29    4   5 1
            30   43  44 2
            31    6  11 1 #Up
            32   44  45 1
            33    5   6 1
            34   45  46 1
            35    6   1 1
            36   46  47 1
            37   47  48 1
            38   21  22 1
            39   48  49 1
            40   22  23 1
            41   49  50 1
            42   23  24 1
            43   41  51 1
            44   24  25 1
            45   43  52 1
            46   25  26 1
            47   45  53 2
            48   26  21 1
            49   47  54 2
            50    4   7 1 #Up
            51   49  55 2
            52   24  27 1 #Up
            53   32  56 1
            54   34  42 1
            55   36  44 1
            56   38  46 1
            57   40  48 2
            58    1   2 1
            59   46  27 1 #Down
            60   22  28 1 #Up
            61   39  57 1 #Down
            62    2   8 1 #Up
            63   57  58 1
            64   21  29 1 #Down
            65   37  59 1


entry: C12388
name: --- - Premithramycin B
formula: C53H72O24
kcf:
ATOM        77
            1   C1y C    25.2028  -48.6810
            2   C1y C    25.2028  -48.0768
            3   O2x O    25.7314  -47.7727
            4   C1y C    26.2518  -48.0768
            5   C1x C    26.2518  -48.6810
            6   C1y C    25.7314  -48.9810
            7   O2a O    26.7746  -47.7759
            8   C1a C    24.6805  -47.7750
            9   O1a O    24.6814  -48.9844
            10  O1a O    25.7325  -49.5852
            11  C1y C    26.2490  -46.8718
            12  C1y C    26.2490  -46.2676
            13  O2x O    26.7735  -45.9634
            14  C1y C    27.2981  -46.2676
            15  C1x C    27.2981  -46.8718
            16  C1y C    26.7735  -47.1718
            17  O2a O    27.8208  -45.9667
            18  C1a C    25.7268  -45.9658
            19  O1a O    25.7277  -47.1751
            20  C1y C    27.7690  -52.9111
            21  C1y C    27.7690  -52.3069
            22  O2x O    28.2935  -52.0028
            23  C1y C    28.8180  -52.3069
            24  C1x C    28.8180  -52.9111
            25  C1z C    28.2935  -53.2111
            26  O2a O    29.3408  -52.0060
            27  C1a C    27.2467  -52.0051
            28  O1a O    27.2476  -53.2145
            29  O1a O    28.7158  -53.6435
            30  C1a C    27.8658  -53.6435
            31  C1y C    28.8153  -51.1018
            32  C1y C    28.8153  -50.4977
            33  O2x O    29.3398  -50.1935
            34  C1y C    29.8601  -50.4977
            35  C1x C    29.8601  -51.1018
            36  C1y C    29.3398  -51.4018
            37  O2a O    30.3829  -50.1968
            38  C1a C    28.2888  -50.1958
            39  O1a O    28.2897  -51.4052
            40  C1y C    29.8574  -49.2926
            41  C1y C    29.8574  -48.6884
            42  O2x O    30.3819  -48.3843
            43  C1y C    30.9064  -48.6884
            44  C1x C    30.9064  -49.2926
            45  C1y C    30.3819  -49.5926
            46  O2a O    31.4292  -48.3875
            47  C1a C    29.3351  -48.3866
            48  O1a O    29.3360  -49.5960
            49  O1a O    32.9860  -45.9720
            50  C1x C    30.9235  -45.9720
            51  C8y C    28.3375  -46.2625
            52  C8x C    28.8542  -45.9667
            53  C8y C    29.3750  -46.2667
            54  C8x C    29.8875  -45.9708
            55  C8y C    30.4042  -46.2667
            56  C8y C    28.3399  -46.9500
            57  C1y C    31.4375  -46.2708
            58  C1y C    31.9542  -45.9750
            59  C2y C    32.4708  -46.2708
            60  C8y C    28.8542  -47.2500
            61  C8y C    29.3708  -46.9542
            62  C8y C    29.8833  -47.2542
            63  C8y C    30.4000  -46.9583
            64  C5x C    30.9208  -47.2542
            65  C1z C    31.4333  -46.9625
            66  C5x C    31.9500  -47.2583
            67  C2y C    32.4667  -46.9625
            68  C5a C    32.9833  -47.2625
            69  C1a C    33.5000  -46.9667
            70  O1a O    28.8500  -47.8458
            71  O1a O    29.8833  -47.8500
            72  O5x O    30.9167  -47.8542
            73  O5x O    31.9458  -47.8542
            74  O5a O    32.9792  -47.8583
            75  O2a O    31.9500  -45.3708
            76  C1a C    32.4742  -45.0651
            77  C1a C    27.8177  -47.2521
BOND        85
            1    11  19 1 #Down
            2    31  39 1 #Up
            3    36  26 1 #Up
            4    16   7 1 #Up
            5     3   4 1
            6     6  10 1 #Up
            7     4   5 1
            8     5   6 1
            9     6   1 1
            10   40  41 1
            11   41  42 1
            12   42  43 1
            13   43  44 1
            14   44  45 1
            15   45  40 1
            16   43  46 1 #Up
            17   20  21 1
            18   41  47 1 #Up
            19   21  22 1
            20   40  48 1 #Down
            21   45  37 1 #Up
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  20 1
            26   51  52 1
            27    4   7 1 #Up
            28   52  53 2
            29   23  26 1 #Up
            30   53  54 1
            31    1   2 1
            32   54  55 2
            33   55  50 1
            34   21  27 1 #Up
            35   51  56 2
            36   11  12 1
            37   50  57 1
            38   20  28 1 #Down
            39   57  58 1
            40   12  13 1
            41   58  59 1
            42   59  49 1
            43   25  29 1 #Down
            44   56  60 1
            45   13  14 1
            46   60  61 2
            47   25  30 1 #Up
            48   61  62 1
            49   14  15 1
            50   62  63 2
            51   15  16 1
            52   63  64 1
            53   16  11 1
            54   64  65 1
            55    2   8 1 #Up
            56   65  66 1
            57   14  17 1 #Up
            58   66  67 1
            59    2   3 1
            60   67  68 1
            61   31  32 1
            62   68  69 1
            63   32  33 1
            64   60  70 1
            65   33  34 1
            66   62  71 1
            67   34  35 1
            68   64  72 2
            69   35  36 1
            70   66  73 2
            71   36  31 1
            72   68  74 2
            73   51  17 1
            74   53  61 1
            75   55  63 1
            76   57  65 1
            77   59  67 2
            78   12  18 1 #Up
            79   65  46 1 #Down
            80   34  37 1 #Up
            81   58  75 1 #Down
            82    1   9 1 #Down
            83   75  76 1
            84   32  38 1 #Up
            85   56  77 1


entry: C12389
name: --- - Mithramycin
formula: C52H76O24
kcf:
ATOM        76
            1   C1y C    21.1380  -28.7930
            2   O2x O    19.9285  -28.1469
            3   C1y C    18.7614  -28.8732
            4   C1y C    18.7368  -30.2471
            5   C1z C    20.0163  -30.8931
            6   C1x C    21.1146  -30.1668
            7   C1y C    23.3977  -24.5868
            8   O2x O    22.2006  -23.9472
            9   C1y C    21.0334  -24.6733
            10  C1y C    21.0086  -26.0471
            11  C1y C    22.2756  -26.6868
            12  C1x C    23.3741  -25.9607
            13  O2a O    22.3208  -28.0571
            14  C1y C    25.6633  -20.3904
            15  O2x O    24.4487  -19.7227
            16  C1y C    23.2731  -20.4349
            17  C1y C    23.2332  -21.8092
            18  C1y C    24.5165  -22.4768
            19  C1x C    25.6922  -21.7646
            20  C1y C    14.8598  -19.1318
            21  O2x O    13.6777  -18.4493
            22  C1y C    12.4872  -19.1366
            23  C1y C    12.4873  -20.5112
            24  C1y C    13.6694  -21.1937
            25  C1x C    14.8598  -20.5064
            26  C1y C    14.8763  -14.9984
            27  C1y C    14.8763  -16.3731
            28  C1y C    16.0667  -17.0603
            29  C1x C    17.2572  -16.3731
            30  C1y C    17.2572  -14.9984
            31  O2x O    16.0667  -14.3112
            32  C8y C    19.6380  -16.3731
            33  C8y C    19.6380  -14.9984
            34  O2a O    18.4477  -14.3112
            35  C8y C    20.8286  -17.0603
            36  C8y C    22.0190  -16.3731
            37  C8y C    22.0190  -14.9984
            38  C8x C    20.8286  -14.3112
            39  C8y C    23.2094  -17.0603
            40  C8y C    24.3999  -16.3731
            41  C8y C    24.3999  -14.9984
            42  C8x C    23.2094  -14.3112
            43  C5x C    25.5903  -17.0603
            44  C1y C    26.7808  -16.3731
            45  C1y C    26.7808  -14.9984
            46  C1x C    25.5903  -14.3112
            47  C1a C    13.6859  -14.3112
            48  O2a O    16.0667  -18.4348
            49  O1a O    13.6859  -17.0603
            50  O5a O    29.1617  -16.3731
            51  C5a C    29.1617  -14.9984
            52  C1c C    27.9713  -14.3112
            53  O1a O    31.5427  -16.3731
            54  C1c C    31.5427  -14.9984
            55  C1c C    30.3522  -14.3112
            56  O2a O    26.8496  -19.6721
            57  O2a O    27.9713  -12.9369
            58  O5x O    25.5903  -18.4350
            59  O1a O    23.2094  -18.4349
            60  O1a O    20.8286  -18.4347
            61  O1a O    30.3522  -12.9365
            62  C1a C    32.7077  -14.3254
            63  C1a C    26.8053  -12.2635
            64  C1a C    22.0737  -19.7361
            65  O2a O    24.5617  -23.8632
            66  O1a O    13.6692  -22.5585
            67  C1a C    11.2782  -18.4387
            68  O1a O    11.2908  -21.2021
            69  O1a O    22.0718  -22.4916
            70  C1a C    19.8500  -24.0410
            71  C1a C    17.5780  -28.2409
            72  C1a C    19.0443  -32.0713
            73  O1a O    20.9884  -32.0713
            74  O1a O    17.6260  -30.9817
            75  O1a O    19.8918  -26.7852
            76  C1a C    18.4332  -17.0688
BOND        83
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   11  13 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   20  25 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   26  31 1
            32   32  33 2
            33   33  34 1
            34   32  35 1
            35   35  36 2
            36   36  37 1
            37   37  38 2
            38   33  38 1
            39   36  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   37  42 1
            44   40  43 1
            45   43  44 1
            46   44  45 1
            47   45  46 1
            48   41  46 1
            49   30  34 1 #Up
            50   26  47 1 #Up
            51   28  48 1 #Up
            52   27  49 1 #Down
            53   50  51 2
            54   51  52 1
            55   45  52 1
            56   54  55 1
            57   51  55 1
            58   44  56 1 #Down
            59   52  57 1 #Down
            60   43  58 2
            61   39  59 1
            62   35  60 1
            63   54  53 1 #Up
            64   55  61 1 #Up
            65   54  62 1
            66   57  63 1
            67   20  48 1 #Up
            68   14  56 1 #Up
            69   16  64 1 #Up
            70   18  65 1 #Up
            71   24  66 1 #Up
            72   22  67 1 #Up
            73   23  68 1 #Down
            74   17  69 1 #Down
            75    7  65 1 #Up
            76    1  13 1 #Up
            77    9  70 1 #Up
            78    3  71 1 #Up
            79    5  72 1 #Up
            80    5  73 1 #Down
            81    4  74 1 #Down
            82   10  75 1 #Down
            83   32  76 1


entry: C12390
name: --- - Dehydrorabelomycin
formula: C19H12O5
kcf:
ATOM        24
            1   C8y C    15.6625  -26.1167
            2   C8y C    15.1000  -26.4417
            3   C8y C    15.1005  -27.0950
            4   C8x C    15.6634  -27.4192
            5   C8y C    16.2259  -27.0942
            6   C8x C    16.2255  -26.4409
            7   C8y C    14.5375  -25.4667
            8   C8y C    14.5375  -26.1167
            9   C8x C    15.6644  -25.4667
            10  C8y C    15.1009  -25.1417
            11  C8x C    12.5875  -26.1250
            12  C8x C    13.0750  -26.4000
            13  C8y C    13.5625  -26.1208
            14  C5x C    14.0500  -26.4000
            15  C8x C    12.5899  -25.4750
            16  C8y C    13.0708  -25.1917
            17  C8y C    13.5625  -25.4708
            18  C5x C    14.0500  -25.1875
            19  O1a O    13.0667  -24.6250
            20  O5x O    14.0458  -24.6208
            21  O5x O    14.0528  -26.9625
            22  O1a O    15.0958  -24.4917
            23  C1a C    16.7875  -27.4125
            24  O1a O    14.5333  -27.4125
BOND        27
            1    11  12 1
            2     6   1 1
            3    12  13 2
            4    13  14 1
            5    14   8 1
            6     1   2 2
            7    11  15 2
            8     2   3 1
            9    15  16 1
            10    3   4 2
            11   16  17 2
            12    7   8 2
            13   17  18 1
            14   18   7 1
            15    8   2 1
            16   16  19 1
            17    1   9 1
            18   18  20 2
            19   13  17 1
            20    9  10 2
            21   14  21 2
            22   10   7 1
            23   10  22 1
            24    4   5 1
            25    5  23 1
            26    5   6 2
            27    3  24 1


entry: C12391
name: --- - Kinobscurinone
formula: C18H10O5
kcf:
ATOM        23
            1   C8y C    22.6042  -17.5917
            2   C8y C    22.0500  -17.9125
            3   C8y C    22.0505  -18.5575
            4   C8x C    22.6051  -18.8775
            5   C8y C    23.1593  -18.5567
            6   C8x C    23.1588  -17.9117
            7   C2y C    21.4917  -16.9500
            8   C2y C    21.4917  -17.5917
            9   C8x C    19.5708  -17.6000
            10  C8x C    20.0500  -17.8708
            11  C8y C    20.5333  -17.5958
            12  C5x C    21.0125  -17.8708
            13  C8x C    19.5732  -16.9583
            14  C8y C    20.0458  -16.6792
            15  C8y C    20.5333  -16.9542
            16  C5x C    21.0125  -16.6750
            17  O1a O    20.0417  -16.1208
            18  O5x O    21.0083  -16.1167
            19  O5x O    21.0153  -18.4250
            20  C1a C    23.7125  -18.8708
            21  O1a O    21.4875  -18.8708
            22  C5x C    22.3875  -16.8667
            23  O5x O    22.5632  -16.4171
BOND        26
            1    11  12 1
            2    12   8 1
            3     6   1 1
            4     9  13 2
            5    13  14 1
            6     1   2 2
            7    14  15 2
            8     7   8 2
            9    15  16 1
            10   16   7 1
            11    8   2 1
            12   14  17 1
            13    2   3 1
            14   16  18 2
            15   11  15 1
            16    3   4 2
            17   12  19 2
            18    9  10 1
            19    5  20 1
            20    4   5 1
            21    3  21 1
            22   10  11 2
            23    7  22 1
            24    1  22 1
            25    5   6 2
            26   22  23 2


entry: C12392
name: --- - Stealthin C
formula: C18H13NO4
kcf:
ATOM        23
            1   C8y C    22.6042  -11.8750
            2   C8y C    22.0500  -12.1958
            3   C8y C    22.0505  -12.8409
            4   C8x C    22.6051  -13.1609
            5   C8y C    23.1593  -12.8400
            6   C8x C    23.1588  -12.1950
            7   C2y C    21.4917  -11.2333
            8   C2y C    21.4917  -11.8750
            9   C8x C    19.5708  -11.8833
            10  C8x C    20.0500  -12.1542
            11  C8y C    20.5333  -11.8792
            12  C5x C    21.0125  -12.1542
            13  C8x C    19.5732  -11.2417
            14  C8y C    20.0458  -10.9625
            15  C8y C    20.5333  -11.2375
            16  C5x C    21.0125  -10.9583
            17  O1a O    20.0417  -10.4042
            18  O5x O    21.0083  -10.4000
            19  O5x O    21.0153  -12.7083
            20  C1a C    23.7125  -13.1542
            21  O1a O    21.4875  -13.1542
            22  C1y C    22.3875  -11.1500
            23  N1a N    22.5632  -10.7005
BOND        26
            1    11  12 1
            2    12   8 1
            3     6   1 1
            4     9  13 2
            5    13  14 1
            6     1   2 2
            7    14  15 2
            8     7   8 2
            9    15  16 1
            10   16   7 1
            11    8   2 1
            12   14  17 1
            13    2   3 1
            14   16  18 2
            15   11  15 1
            16    3   4 2
            17   12  19 2
            18    9  10 1
            19    5  20 1
            20    4   5 1
            21    3  21 1
            22   10  11 2
            23    7  22 1
            24    1  22 1
            25    5   6 2
            26   22  23 1


entry: C12393
name: --- - Prekinamycin
formula: C18H10N2O4
kcf:
ATOM        24
            1   C8y C    22.5958   -6.1542
            2   C8y C    22.0458   -6.4750
            3   C8y C    22.0463   -7.1159
            4   C8x C    22.5968   -7.4317
            5   C8y C    23.1509   -7.1150
            6   C8x C    23.1505   -6.4742
            7   C2y C    21.4958   -5.5167
            8   C2y C    21.4958   -6.1542
            9   C8x C    19.5833   -6.1625
            10  C8x C    20.0625   -6.4333
            11  C8y C    20.5375   -6.1583
            12  C5x C    21.0167   -6.4333
            13  C8x C    19.5857   -5.5250
            14  C8y C    20.0583   -5.2500
            15  C8y C    20.5375   -5.5208
            16  C5x C    21.0167   -5.2458
            17  O1a O    20.0542   -4.6917
            18  O5x O    21.0125   -4.6875
            19  O5x O    21.0195   -6.9833
            20  C1a C    23.7000   -7.4250
            21  O1a O    21.4917   -7.4250
            22  C2y C    22.3792   -5.4375 #-
            23  N3a N    22.6792   -4.9125 #+
            24  N3a N    23.2792   -4.9093
BOND        27
            1    12   8 1
            2     6   1 1
            3     9  13 2
            4    13  14 1
            5     1   2 2
            6    14  15 2
            7     7   8 2
            8    15  16 1
            9    16   7 1
            10    8   2 1
            11   14  17 1
            12    2   3 1
            13   16  18 2
            14   11  15 1
            15    3   4 2
            16   12  19 2
            17    9  10 1
            18    5  20 1
            19    4   5 1
            20    3  21 1
            21   10  11 2
            22    7  22 1
            23    1  22 1
            24    5   6 2
            25   22  23 1
            26   11  12 1
            27   23  24 3


entry: C12394
name: --- - Kinamycin D
formula: C22H18N2O9
kcf:
ATOM        33
            1   C2y C    22.6083    1.1625
            2   C2y C    22.0583    0.8458
            3   C1y C    22.0588    0.2050
            4   C1y C    22.6093   -0.1109
            5   C1z C    23.1593    0.2058
            6   C1y C    23.1588    0.8466
            7   C2y C    21.5042    1.8000
            8   C2y C    21.5042    1.1625
            9   C8x C    19.5958    1.1542
            10  C8x C    20.0708    0.8875
            11  C8y C    20.5500    1.1583
            12  C5x C    21.0292    0.8875
            13  C8x C    19.5982    1.7917
            14  C8y C    20.0667    2.0708
            15  C8y C    20.5500    1.7958
            16  C5x C    21.0292    2.0750
            17  O1a O    20.0625    2.6250
            18  O5x O    21.0250    2.6292
            19  O5x O    21.0320    0.3333
            20  C1a C    23.7125   -0.1042
            21  O1a O    21.5000   -0.1042
            22  C2y C    22.3708    1.8542 #-
            23  N3a N    22.8375    2.5417 #+
            24  N3a N    23.4375    2.5449
            25  O7a O    22.6097   -0.7109
            26  O7a O    23.7598    1.1867
            27  O1a O    23.7447    0.4699
            28  C7a C    22.0920   -1.0133
            29  C1a C    22.0924   -1.6133
            30  O7a O    21.5697   -0.7116
            31  C7a C    24.2822    0.8893
            32  C1a C    24.7998    1.1877
            33  O7a O    24.2827    0.2893
BOND        36
            1    16   7 1
            2     8   2 1
            3    14  17 1
            4     2   3 1
            5    16  18 2
            6    11  15 1
            7     3   4 1
            8    12  19 2
            9     9  10 1
            10    5  20 1 #Down
            11    4   5 1
            12    3  21 1 #Up
            13   10  11 2
            14    7  22 1
            15    1  22 1
            16    5   6 1
            17   22  23 1
            18   11  12 1
            19   23  24 3
            20   12   8 1
            21    4  25 1 #Down
            22    6   1 1
            23    6  26 1 #Up
            24    9  13 2
            25    5  27 1 #Up
            26   25  28 1
            27   13  14 1
            28   28  29 1
            29    1   2 2
            30   28  30 2
            31   14  15 2
            32   26  31 1
            33    7   8 2
            34   31  32 1
            35   15  16 1
            36   31  33 2


entry: C12395
name: --- - Jadomycin B
formula: C32H35NO9
kcf:
ATOM        42
            1   C1y C    26.6459  -13.1313
            2   C1x C    26.1129  -13.4330
            3   C1y C    25.5821  -13.1212
            4   C1y C    25.5900  -12.5092
            5   C1y C    26.1230  -12.2075
            6   O2x O    26.6482  -12.5178
            7   C1a C    26.1323  -11.5979
            8   O1a O    25.0698  -13.4578
            9   O1a O    25.0532  -12.2083
            10  O2a O    27.1745  -13.4408
            11  C1z C    29.7821  -14.3265
            12  O7x O    30.2131  -13.8909
            13  C7x C    29.9305  -13.3474
            14  C1z C    29.3275  -13.4457
            15  N1y N    29.2357  -14.0498
            16  C8y C    29.7833  -14.9417
            17  C8y C    29.2167  -15.2667
            18  C8y C    29.2171  -15.9242
            19  C8x C    29.7843  -16.2525
            20  C8y C    30.3509  -15.9234
            21  C8x C    30.3505  -15.2659
            22  C2y C    28.6500  -14.2875
            23  C2y C    28.6500  -14.9417
            24  C8x C    26.6875  -14.9500
            25  C8x C    27.1792  -15.2250
            26  C8y C    27.6708  -14.9458
            27  C5x C    28.1625  -15.2250
            28  C8x C    26.6899  -14.2958
            29  C8y C    27.1750  -14.0083
            30  C8y C    27.6708  -14.2917
            31  C5x C    28.1625  -14.0042
            32  O5x O    28.1583  -13.4333
            33  O5x O    28.1653  -15.7917
            34  C1a C    30.9167  -16.2458
            35  O1a O    28.6458  -16.2458
            36  O7x O    30.2375  -12.8083
            37  C1c C    28.8920  -13.0150
            38  C1a C    29.0473  -12.4183
            39  C1b C    28.2971  -13.1767
            40  C1a C    27.8575  -12.7418
            41  C1a C    29.6333  -12.9083
            42  C1a C    30.3708  -14.4833
BOND        47
            1    21  16 1
            2     4   5 1
            3     5   6 1
            4    22  23 2
            5    23  17 1
            6     6   1 1
            7    24  25 1
            8     5   7 1 #Down
            9    25  26 2
            10   11  12 1
            11   26  27 1
            12   27  23 1
            13   12  13 1
            14   24  28 2
            15   13  14 1
            16   28  29 1
            17   14  15 1
            18   29  30 2
            19   15  11 1
            20   30  31 1
            21   31  22 1
            22   29  10 1
            23    1   2 1
            24   31  32 2
            25   26  30 1
            26    3   8 1 #Up
            27   27  33 2
            28    2   3 1
            29   20  34 1
            30    4   9 1 #Up
            31   18  35 1
            32   16  11 1
            33   22  15 1
            34    3   4 1
            35   13  36 2
            36    1  10 1 #Up
            37   14  37 1
            38   16  17 2
            39   37  38 1 #Down
            40   17  18 1
            41   37  39 1
            42   18  19 2
            43   39  40 1
            44   19  20 1
            45   14  41 1 #Down
            46   20  21 2
            47   11  42 1 #Down


entry: C12396
name: --- - Tetrangomycin
formula: C19H14O5
kcf:
ATOM        24
            1   C8y C    22.8375  -18.2958
            2   C8y C    22.2750  -18.6208
            3   C5x C    22.2754  -19.2700
            4   C1x C    22.8384  -19.5942
            5   C1z C    23.4009  -19.2692
            6   C1x C    23.4004  -18.6200
            7   C8y C    21.7083  -17.6458
            8   C8y C    21.7083  -18.2958
            9   C8x C    22.8393  -17.6458
            10  C8x C    22.2759  -17.3166
            11  C8x C    19.7583  -18.3041
            12  C8x C    20.2458  -18.5791
            13  C8y C    20.7333  -18.3000
            14  C5x C    21.2250  -18.5791
            15  C8x C    19.7607  -17.6500
            16  C8y C    20.2458  -17.3666
            17  C8y C    20.7333  -17.6458
            18  C5x C    21.2208  -17.3625
            19  O1a O    20.2416  -16.8000
            20  O5x O    21.2166  -16.7958
            21  O5x O    21.2278  -19.1416
            22  O5x O    21.7083  -19.5875
            23  O1a O    23.9625  -18.9416
            24  C1a C    23.9625  -19.5875
BOND        27
            1    11  12 1
            2     6   1 1
            3    12  13 2
            4    13  14 1
            5    14   8 1
            6     1   2 2
            7    11  15 2
            8     2   3 1
            9    15  16 1
            10    3   4 1
            11   16  17 2
            12    7   8 2
            13   17  18 1
            14   18   7 1
            15    8   2 1
            16   16  19 1
            17    1   9 1
            18   18  20 2
            19   13  17 1
            20    9  10 2
            21   14  21 2
            22   10   7 1
            23    3  22 2
            24    4   5 1
            25    5  23 1
            26    5   6 1
            27    5  24 1


entry: C12397
name: --- - Tetrangulol
formula: C19H12O4
kcf:
ATOM        23
            1   C8y C    22.8375  -17.8792
            2   C8y C    22.2750  -18.2042
            3   C8y C    22.2755  -18.8534
            4   C8x C    22.8384  -19.1775
            5   C8y C    23.4009  -18.8525
            6   C8x C    23.4005  -18.2034
            7   C8y C    21.7125  -17.2292
            8   C8y C    21.7125  -17.8792
            9   C8x C    22.8394  -17.2292
            10  C8x C    22.2759  -16.9000
            11  C8x C    19.7625  -17.8875
            12  C8x C    20.2500  -18.1625
            13  C8y C    20.7375  -17.8833
            14  C5x C    21.2250  -18.1625
            15  C8x C    19.7649  -17.2333
            16  C8y C    20.2458  -16.9500
            17  C8y C    20.7375  -17.2292
            18  C5x C    21.2250  -16.9458
            19  O1a O    20.2417  -16.3833
            20  O5x O    21.2208  -16.3792
            21  O5x O    21.2278  -18.7250
            22  O1a O    21.7083  -19.1708
            23  C1a C    23.9625  -19.1708
BOND        26
            1     5   6 2
            2    11  12 1
            3     6   1 1
            4    12  13 2
            5    13  14 1
            6    14   8 1
            7     1   2 2
            8    11  15 2
            9     2   3 1
            10   15  16 1
            11    3   4 2
            12   16  17 2
            13    7   8 2
            14   17  18 1
            15   18   7 1
            16    8   2 1
            17   16  19 1
            18    1   9 1
            19   18  20 2
            20   13  17 1
            21    9  10 2
            22   14  21 2
            23   10   7 1
            24    3  22 1
            25    4   5 1
            26    5  23 1


entry: C12398
name: --- - 8-O-Methyltetrangulol
formula: C20H14O4
kcf:
ATOM        24
            1   C8y C    22.8458  -17.5666
            2   C8y C    22.2792  -17.8958
            3   C8y C    22.2796  -18.5492
            4   C8x C    22.8468  -18.8733
            5   C8y C    23.4134  -18.5483
            6   C8x C    23.4130  -17.8950
            7   C8y C    21.7125  -16.9125
            8   C8y C    21.7125  -17.5666
            9   C8x C    22.8477  -16.9125
            10  C8x C    22.2801  -16.5833
            11  C8x C    19.7500  -17.5750
            12  C8x C    20.2375  -17.8541
            13  C8y C    20.7292  -17.5708
            14  C5x C    21.2208  -17.8541
            15  C8x C    19.7524  -16.9166
            16  C8y C    20.2333  -16.6333
            17  C8y C    20.7292  -16.9125
            18  C5x C    21.2208  -16.6291
            19  O2a O    20.2292  -16.0625
            20  O5x O    21.2167  -16.0583
            21  O5x O    21.2237  -18.4208
            22  O1a O    21.7083  -18.8666
            23  C1a C    23.9750  -18.8666
            24  C1a C    20.7220  -15.7714
BOND        27
            1    11  12 1
            2     6   1 1
            3    12  13 2
            4    13  14 1
            5    14   8 1
            6     1   2 2
            7    11  15 2
            8     2   3 1
            9    15  16 1
            10    3   4 2
            11   16  17 2
            12    7   8 2
            13   17  18 1
            14   18   7 1
            15    8   2 1
            16   16  19 1
            17    1   9 1
            18   18  20 2
            19   13  17 1
            20    9  10 2
            21   14  21 2
            22   10   7 1
            23    3  22 1
            24    4   5 1
            25    5  23 1
            26    5   6 2
            27   19  24 1


entry: C12399
name: --- - 19-Hydroxytetrangulol
formula: C19H12O5
kcf:
ATOM        24
            1   C8y C    -0.8750    0.6709
            2   C8y C    -1.4375    0.3459
            3   C8y C    -1.4370   -0.3033
            4   C8x C    -0.8741   -0.6275
            5   C8y C    -0.3116   -0.3025
            6   C8x C    -0.3120    0.3467
            7   C8y C    -2.0000    1.3209
            8   C8y C    -2.0000    0.6709
            9   C8x C    -0.8731    1.3209
            10  C8x C    -1.4366    1.6500
            11  C8x C    -3.9500    0.6625
            12  C8x C    -3.4625    0.3875
            13  C8y C    -2.9750    0.6667
            14  C5x C    -2.4875    0.3875
            15  C8x C    -3.9476    1.3167
            16  C8y C    -3.4667    1.6000
            17  C8y C    -2.9750    1.3209
            18  C5x C    -2.4917    1.6042
            19  O1a O    -3.4708    2.1667
            20  O5x O    -2.4917    2.1709
            21  O5x O    -2.4847   -0.1750
            22  O1a O    -2.0042   -0.6208
            23  C1b C     0.2190   -0.6085
            24  O1a O     0.7458   -0.3000
BOND        27
            1    12  13 2
            2    13  14 1
            3    14   8 1
            4     1   2 2
            5    11  15 2
            6     2   3 1
            7    15  16 1
            8     3   4 2
            9    16  17 2
            10    7   8 2
            11   17  18 1
            12   18   7 1
            13    8   2 1
            14   16  19 1
            15    1   9 1
            16   18  20 2
            17   13  17 1
            18    9  10 2
            19   14  21 2
            20   10   7 1
            21    3  22 1
            22    4   5 1
            23    5   6 2
            24   11  12 1
            25    5  23 1
            26    6   1 1
            27   23  24 1


entry: C12400
name: --- - 19-Hydroxy-8-O-methyltetrangulol
formula: C20H14O5
kcf:
ATOM        25
            1   C8y C    -0.8750    0.6709
            2   C8y C    -1.4375    0.3459
            3   C8y C    -1.4370   -0.3033
            4   C8x C    -0.8741   -0.6275
            5   C8y C    -0.3116   -0.3025
            6   C8x C    -0.3120    0.3467
            7   C8y C    -2.0000    1.3209
            8   C8y C    -2.0000    0.6709
            9   C8x C    -0.8731    1.3209
            10  C8x C    -1.4366    1.6500
            11  C8x C    -3.9500    0.6625
            12  C8x C    -3.4625    0.3875
            13  C8y C    -2.9750    0.6667
            14  C5x C    -2.4875    0.3875
            15  C8x C    -3.9476    1.3167
            16  C8y C    -3.4667    1.6000
            17  C8y C    -2.9750    1.3209
            18  C5x C    -2.4917    1.6042
            19  O2a O    -3.4708    2.1667
            20  O5x O    -2.4917    2.1709
            21  O5x O    -2.4847   -0.1750
            22  O1a O    -2.0042   -0.6208
            23  C1a C    -2.9822    2.4536
            24  C1b C     0.2190   -0.6085
            25  O1a O     0.7458   -0.3000
BOND        28
            1    12  13 2
            2    13  14 1
            3    14   8 1
            4     1   2 2
            5    11  15 2
            6     2   3 1
            7    15  16 1
            8     3   4 2
            9    16  17 2
            10    7   8 2
            11   17  18 1
            12   18   7 1
            13    8   2 1
            14   16  19 1
            15    1   9 1
            16   18  20 2
            17   13  17 1
            18    9  10 2
            19   14  21 2
            20   10   7 1
            21    3  22 1
            22    4   5 1
            23    5   6 2
            24   11  12 1
            25   19  23 1
            26    5  24 1
            27    6   1 1
            28   24  25 1


entry: C12401
name: --- - PD116740
formula: C20H16O7
kcf:
ATOM        27
            1   C8y C     1.3666   -0.7625
            2   C8y C     0.8041   -1.0875
            3   C8y C     0.8046   -1.7367
            4   C8x C     1.3676   -2.0609
            5   C8y C     1.9301   -1.7359
            6   C8x C     1.9296   -1.0867
            7   C2y C     0.2416   -0.1125
            8   C2y C     0.2416   -0.7625
            9   C1y C     1.3685   -0.1125
            10  C1y C     0.8051    0.2167
            11  C8x C    -1.7084   -0.7708
            12  C8x C    -1.2209   -1.0458
            13  C8y C    -0.7334   -0.7667
            14  C5x C    -0.2459   -1.0458
            15  C8x C    -1.7060   -0.1167
            16  C8y C    -1.2250    0.1667
            17  C8y C    -0.7334   -0.1125
            18  C5x C    -0.2500    0.1708
            19  O2a O    -1.2292    0.7333
            20  O5x O    -0.2500    0.7375
            21  O5x O    -0.2430   -1.6083
            22  O1a O     0.2375   -2.0542
            23  C1a C    -0.7405    1.0203
            24  O1a O     0.8051    0.8292
            25  O1a O     1.9002    0.1916
            26  C1b C     2.4607   -2.0419
            27  O1a O     2.9875   -1.7333
BOND        30
            1    14   8 1
            2     1   2 2
            3    11  15 2
            4     2   3 1
            5    15  16 1
            6     3   4 2
            7    16  17 2
            8     7   8 2
            9    17  18 1
            10   18   7 1
            11    8   2 1
            12   16  19 1
            13    1   9 1
            14   18  20 2
            15   13  17 1
            16    9  10 1
            17   14  21 2
            18   10   7 1
            19    3  22 1
            20    4   5 1
            21    5   6 2
            22   11  12 1
            23   19  23 1
            24    6   1 1
            25   10  24 1 #Up
            26   12  13 2
            27    9  25 1 #Down
            28    5  26 1
            29   13  14 1
            30   26  27 1


entry: C12402
name: --- - Rabelomycin
formula: C19H14O6
kcf:
ATOM        25
            1   C8y C     5.2125  -12.2124
            2   C8y C     4.6500  -12.5374
            3   C5x C     4.6505  -13.1908
            4   C1x C     5.2134  -13.5108
            5   C1z C     5.7759  -13.1900
            6   C1x C     5.7755  -12.5366
            7   C8y C     4.0875  -11.5583
            8   C8y C     4.0875  -12.2124
            9   C8x C     5.2144  -11.5583
            10  C8y C     4.6509  -11.2333
            11  C8x C     2.1333  -12.2166
            12  C8x C     2.6250  -12.4916
            13  C8y C     3.1125  -12.2166
            14  C5x C     3.6000  -12.4916
            15  C8x C     2.1357  -11.5666
            16  C8y C     2.6208  -11.2833
            17  C8y C     3.1125  -11.5624
            18  C5x C     3.5958  -11.2791
            19  O1a O     2.6167  -10.6708
            20  O5x O     3.5917  -10.6666
            21  O5x O     3.6028  -13.1083
            22  O5x O     4.1167  -13.4874
            23  O1a O     4.6458  -10.6208
            24  O1a O     6.4208  -13.1875
            25  C1a C     6.0958  -13.7458
BOND        28
            1    12  13 2
            2    13  14 1
            3    14   8 1
            4     1   2 2
            5    11  15 2
            6     2   3 1
            7    15  16 1
            8     3   4 1
            9    16  17 2
            10    7   8 2
            11   17  18 1
            12   18   7 1
            13    8   2 1
            14   16  19 1
            15    1   9 1
            16   18  20 2
            17   13  17 1
            18    9  10 2
            19   14  21 2
            20   10   7 1
            21    3  22 2
            22    4   5 1
            23    5   6 1
            24   11  12 1
            25   10  23 1
            26    5  24 1 #Up
            27    6   1 1
            28    5  25 1 #Down


entry: C12403
name: --- - 104-1
formula: C25H24O9
kcf:
ATOM        34
            1   C1z C     6.8760  -13.7317
            2   O1a O     7.5209  -13.7292
            3   C1a C     7.1959  -14.2875
            4   C1y C     2.1620  -10.8991
            5   C1y C     1.6348  -11.2110
            6   C1y C     1.6408  -11.8266
            7   C1x C     2.1754  -12.1246
            8   C1y C     2.7025  -11.8127
            9   O2x O     2.6951  -11.2028
            10  C8y C     3.2357  -12.1083
            11  O1a O     1.1142  -12.1394
            12  O1a O     1.1013  -10.9101
            13  C1a C     2.1902  -10.0908
            14  C8y C     6.3125  -12.7541
            15  C8y C     5.7500  -13.0791
            16  C5x C     5.7505  -13.7325
            17  C1x C     6.3135  -14.0525
            18  C1x C     6.8755  -13.0783
            19  C8y C     5.1875  -12.1000
            20  C8y C     5.1875  -12.7541
            21  C8x C     6.3144  -12.1000
            22  C8y C     5.7510  -11.7750
            23  C8x C     3.2334  -12.7583
            24  C8x C     3.7250  -13.0333
            25  C8y C     4.2125  -12.7583
            26  C5x C     4.7000  -13.0333
            27  C8y C     3.7209  -11.8250
            28  C8y C     4.2125  -12.1041
            29  C5x C     4.6959  -11.8208
            30  O1a O     3.7167  -11.2125
            31  O5x O     4.6917  -11.2083
            32  O5x O     4.7029  -13.6500
            33  O5x O     5.2167  -14.0291
            34  O1a O     5.7459  -11.1625
BOND        38
            1     1   3 1 #Down
            2     1   2 1 #Up
            3     5   6 1
            4     5  12 1 #Down
            5     6   7 1
            6    19  20 2
            7    20  15 1
            8    14  21 1
            9    21  22 2
            10   22  19 1
            11    4  13 1 #Up
            12    7   8 1
            13   23  24 1
            14    8   9 1
            15   24  25 2
            16    9   4 1
            17   25  26 1
            18   26  20 1
            19   23  10 2
            20   10  27 1
            21    8  10 1 #Up
            22   27  28 2
            23    4   5 1
            24   28  29 1
            25   29  19 1
            26   14  15 2
            27   27  30 1
            28   15  16 1
            29   29  31 2
            30   25  28 1
            31   16  17 1
            32   26  32 2
            33   17   1 1
            34   16  33 2
            35    1  18 1
            36   18  14 1
            37    6  11 1 #Up
            38   22  34 1


entry: C12404
name: --- - Urdamycinone B
formula: C25H24O8
kcf:
ATOM        33
            1   C1z C     6.9385  -13.6192
            2   O1a O     7.5834  -13.6167
            3   C1a C     7.2584  -14.1750
            4   C1y C     2.2245  -10.7866
            5   C1y C     1.6974  -11.0985
            6   C1y C     1.7033  -11.7141
            7   C1x C     2.2379  -12.0121
            8   C1y C     2.7651  -11.7002
            9   O2x O     2.7576  -11.0903
            10  C8y C     3.2983  -11.9958
            11  O1a O     1.1767  -12.0269
            12  O1a O     1.1638  -10.7977
            13  C1a C     2.2194  -10.1741
            14  C8y C     6.3751  -12.6417
            15  C8y C     5.8126  -12.9667
            16  C5x C     5.8130  -13.6200
            17  C1x C     6.3760  -13.9400
            18  C1x C     6.9380  -12.9659
            19  C8y C     5.2501  -11.9875
            20  C8y C     5.2501  -12.6417
            21  C8x C     6.3769  -11.9875
            22  C8x C     5.8135  -11.6625
            23  C8x C     3.2959  -12.6458
            24  C8x C     3.7876  -12.9208
            25  C8y C     4.2751  -12.6458
            26  C5x C     4.7626  -12.9208
            27  C8y C     3.7834  -11.7125
            28  C8y C     4.2751  -11.9917
            29  C5x C     4.7584  -11.7083
            30  O1a O     3.7792  -11.1000
            31  O5x O     4.7542  -11.0958
            32  O5x O     4.7654  -13.5375
            33  O5x O     5.2792  -13.9167
BOND        37
            1     1   2 1 #Up
            2     1   3 1 #Down
            3     6  11 1 #Up
            4     5   6 1
            5     5  12 1 #Down
            6     6   7 1
            7    19  20 2
            8    20  15 1
            9    14  21 1
            10   21  22 2
            11   22  19 1
            12    4  13 1 #Up
            13    7   8 1
            14   23  24 1
            15    8   9 1
            16   24  25 2
            17    9   4 1
            18   25  26 1
            19   26  20 1
            20   23  10 2
            21   10  27 1
            22    8  10 1 #Up
            23   27  28 2
            24    4   5 1
            25   28  29 1
            26   29  19 1
            27   14  15 2
            28   27  30 1
            29   15  16 1
            30   29  31 2
            31   25  28 1
            32   16  17 1
            33   26  32 2
            34   17   1 1
            35   16  33 2
            36    1  18 1
            37   18  14 1


entry: C12405
name: --- - 100-1
formula: C31H34O10
kcf:
ATOM        41
            1   C1z C     7.8759  -13.5776
            2   O1a O     8.5208  -13.5750
            3   C1a C     8.1958  -14.1334
            4   C1y C     0.5215  -11.0677
            5   C1x C     0.5215  -11.6802
            6   C1x C     1.0543  -11.9885
            7   C1y C     1.5830  -11.6802
            8   O2x O     1.5830  -11.0677
            9   C1y C     1.0543  -10.7635
            10  C1a C     1.0554  -10.1510
            11  O1a O    -0.0082  -10.7601
            12  O2a O     2.1141  -11.9853
            13  C1y C     3.1619  -10.7450
            14  C1y C     2.6348  -11.0569
            15  C1y C     2.6407  -11.6725
            16  C1x C     3.1753  -11.9705
            17  C1y C     3.7025  -11.6586
            18  O2x O     3.6950  -11.0487
            19  C8y C     4.2357  -11.9542
            20  O1a O     2.1012  -10.7560
            21  C1a C     3.1568  -10.1325
            22  C8y C     7.3125  -12.6000
            23  C8y C     6.7500  -12.9250
            24  C5x C     6.7504  -13.5784
            25  C1x C     7.3134  -13.8984
            26  C1x C     7.8754  -12.9242
            27  C8y C     6.1875  -11.9459
            28  C8y C     6.1875  -12.6000
            29  C8x C     7.3143  -11.9459
            30  C8x C     6.7509  -11.6209
            31  C8x C     4.2333  -12.6042
            32  C8x C     4.7250  -12.8792
            33  C8y C     5.2125  -12.6042
            34  C5x C     5.7000  -12.8792
            35  C8y C     4.7208  -11.6709
            36  C8y C     5.2125  -11.9500
            37  C5x C     5.6958  -11.6667
            38  O1a O     4.7166  -11.0584
            39  O5x O     5.6916  -11.0542
            40  O5x O     5.7028  -13.4959
            41  O5x O     6.2166  -13.8750
BOND        46
            1     1   3 1 #Down
            2     1   2 1 #Up
            3     8   9 1
            4     9   4 1
            5    22  23 2
            6    23  24 1
            7    24  25 1
            8    25   1 1
            9     1  26 1
            10   26  22 1
            11    9  10 1 #Down
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   27  28 2
            16   28  23 1
            17   22  29 1
            18   29  30 2
            19   30  27 1
            20   16  17 1
            21   17  18 1
            22   31  32 1
            23   18  13 1
            24   32  33 2
            25    4   5 1
            26   33  34 1
            27   34  28 1
            28   31  19 2
            29   17  19 1 #Up
            30   19  35 1
            31   15  12 1 #Up
            32   35  36 2
            33    4  11 1 #Down
            34   36  37 1
            35   37  27 1
            36   14  20 1 #Down
            37   35  38 1
            38    5   6 1
            39   37  39 2
            40   33  36 1
            41   13  21 1 #Up
            42   34  40 2
            43    7  12 1 #Up
            44   24  41 2
            45    6   7 1
            46    7   8 1


entry: C12406
name: --- - Urdamycin B
formula: C37H44O13
kcf:
ATOM        50
            1   C1a C     9.1541  -14.7167
            2   C1z C     8.8333  -14.1583
            3   O1a O     9.4791  -14.1584
            4   C1y C    -0.1236  -10.1342
            5   C1y C    -0.6507  -10.4461
            6   C1y C    -0.6447  -11.0617
            7   C1x C    -0.1101  -11.3597
            8   C1y C     0.4170  -11.0478
            9   O2x O     0.4096  -10.4379
            10  O2a O     0.9502  -11.3434
            11  O1a O    -1.1713  -11.3745
            12  O1a O    -1.1842  -10.1453
            13  C1a C    -0.1286   -9.5217
            14  C1y C     1.4799  -11.6510
            15  C1x C     1.4799  -12.2635
            16  C1x C     2.0127  -12.5718
            17  C1y C     2.5414  -12.2635
            18  O2x O     2.5414  -11.6510
            19  C1y C     2.0127  -11.3468
            20  C1a C     2.0138  -10.7343
            21  O2a O     3.0725  -12.5686
            22  C1y C     4.1203  -11.3283
            23  C1y C     3.5932  -11.6402
            24  C1y C     3.5991  -12.2558
            25  C1x C     4.1337  -12.5538
            26  C1y C     4.6609  -12.2419
            27  O2x O     4.6534  -11.6320
            28  C8y C     5.1941  -12.5375
            29  O1a O     3.0596  -11.3393
            30  C1a C     4.1152  -10.7158
            31  C8y C     8.2709  -13.1833
            32  C8y C     7.7084  -13.5083
            33  C5x C     7.7088  -14.1617
            34  C1x C     8.2718  -14.4817
            35  C1x C     8.8338  -13.5075
            36  C8y C     7.1459  -12.5292
            37  C8y C     7.1459  -13.1833
            38  C8x C     8.2727  -12.5292
            39  C8x C     7.7093  -12.2042
            40  C8x C     5.1917  -13.1875
            41  C8x C     5.6834  -13.4625
            42  C8y C     6.1709  -13.1875
            43  C5x C     6.6584  -13.4625
            44  C8y C     5.6792  -12.2542
            45  C8y C     6.1709  -12.5333
            46  C5x C     6.6542  -12.2500
            47  O1a O     5.6750  -11.6417
            48  O5x O     6.6500  -11.6375
            49  O5x O     6.6612  -14.0792
            50  O5x O     7.1750  -14.4583
BOND        56
            1     2   3 1 #Up
            2     2   1 1 #Down
            3    26  28 1 #Up
            4    24  21 1 #Up
            5     8  10 1 #Up
            6    23  29 1 #Down
            7     4   5 1
            8    22  30 1 #Up
            9    14  15 1
            10   15  16 1
            11   16  17 1
            12   17  18 1
            13   18  19 1
            14   19  14 1
            15   31  32 2
            16   32  33 1
            17   33  34 1
            18   34   2 1
            19    2  35 1
            20   35  31 1
            21    6  11 1 #Up
            22   19  20 1 #Down
            23   14  10 1 #Down
            24    5   6 1
            25   36  37 2
            26   37  32 1
            27   31  38 1
            28   38  39 2
            29   39  36 1
            30   17  21 1 #Up
            31    5  12 1 #Down
            32   40  41 1
            33    6   7 1
            34   41  42 2
            35    4  13 1 #Up
            36   42  43 1
            37   43  37 1
            38   40  28 2
            39    7   8 1
            40   28  44 1
            41    8   9 1
            42   44  45 2
            43    9   4 1
            44   45  46 1
            45   46  36 1
            46   22  23 1
            47   44  47 1
            48   23  24 1
            49   46  48 2
            50   42  45 1
            51   24  25 1
            52   43  49 2
            53   25  26 1
            54   33  50 2
            55   26  27 1
            56   27  22 1


entry: C12407
name: --- - 104-2
formula: C25H24O9
kcf:
ATOM        34
            1   O1a O     7.4343  -13.6025
            2   C1z C     6.7885  -13.6025
            3   C1a C     7.1093  -14.1608
            4   C1y C     2.0745  -10.7699
            5   C1y C     1.5473  -11.0818
            6   C1y C     1.5533  -11.6974
            7   C1x C     2.0879  -11.9954
            8   C1y C     2.6150  -11.6835
            9   O2x O     2.6076  -11.0736
            10  C8y C     3.1482  -11.9792
            11  O1a O     1.0267  -12.0102
            12  O1a O     1.0138  -10.7810
            13  C1a C     2.0694  -10.1575
            14  C8y C     6.2250  -12.6250
            15  C8y C     5.6625  -12.9500
            16  C5x C     5.6630  -13.6034
            17  C1x C     6.2260  -13.9234
            18  C1x C     6.7880  -12.9492
            19  C8y C     5.1000  -11.9708
            20  C8y C     5.1000  -12.6250
            21  C8y C     6.2269  -11.9708
            22  C8x C     5.6635  -11.6458
            23  C8x C     3.1459  -12.6292
            24  C8x C     3.6375  -12.9042
            25  C8y C     4.1250  -12.6292
            26  C5x C     4.6125  -12.9042
            27  C8y C     3.6334  -11.6958
            28  C8y C     4.1250  -11.9750
            29  C5x C     4.6084  -11.6917
            30  O1a O     3.6292  -11.0833
            31  O5x O     4.6042  -11.0792
            32  O5x O     4.6154  -13.5208
            33  O5x O     5.1292  -13.9000
            34  O1a O     6.7875  -11.6417
BOND        38
            1     2   1 1 #Up
            2     2   3 1 #Down
            3     5   6 1
            4     5  12 1 #Down
            5     6   7 1
            6    19  20 2
            7    20  15 1
            8    14  21 1
            9    21  22 2
            10   22  19 1
            11    4  13 1 #Up
            12    7   8 1
            13   23  24 1
            14    8   9 1
            15   24  25 2
            16    9   4 1
            17   25  26 1
            18   26  20 1
            19   23  10 2
            20   10  27 1
            21    8  10 1 #Up
            22   27  28 2
            23    4   5 1
            24   28  29 1
            25   29  19 1
            26   14  15 2
            27   27  30 1
            28   15  16 1
            29   29  31 2
            30   25  28 1
            31   16  17 1
            32   26  32 2
            33   17   2 1
            34   16  33 2
            35    2  18 1
            36   18  14 1
            37    6  11 1 #Up
            38   21  34 1


entry: C12408
name: --- - 100-2
formula: C31H36O12
kcf:
ATOM        43
            1   O1a O     7.5425  -12.8109
            2   C1z C     6.8967  -12.8108
            3   C1a C     7.2175  -13.3692
            4   C1y C     2.1827   -9.9782
            5   C1y C     1.6556  -10.2901
            6   C1y C     1.6616  -10.9057
            7   C1x C     2.1962  -11.2037
            8   C1y C     2.7233  -10.8918
            9   O2x O     2.7158  -10.2819
            10  C8y C     3.2565  -11.1875
            11  O1a O     1.1350  -11.2185
            12  O1a O     1.1220   -9.9893
            13  C1a C     2.1777   -9.3658
            14  C1z C     6.3333  -11.8333
            15  C1z C     5.7708  -12.1583
            16  C5x C     5.7713  -12.8117
            17  C1x C     6.3342  -13.1317
            18  C1x C     6.8963  -12.1575
            19  C2y C     5.2083  -11.1791
            20  C2y C     5.2083  -11.8333
            21  C2x C     6.3352  -11.1791
            22  C2x C     5.7717  -10.8541
            23  C8x C     3.2541  -11.8375
            24  C8x C     3.7458  -12.1125
            25  C8y C     4.2333  -11.8375
            26  C5x C     4.7208  -12.1125
            27  C8y C     3.7416  -10.9041
            28  C8y C     4.2333  -11.1833
            29  C5x C     4.7166  -10.9000
            30  O1a O     3.7375  -10.2916
            31  O5x O     4.7125  -10.2875
            32  O5x O     4.7236  -12.7291
            33  O5x O     5.2375  -13.1083
            34  O1a O     6.8625  -11.5250
            35  O2a O     4.4208  -13.5291
            36  C1y C     2.8291  -13.8375
            37  C1y C     2.8291  -14.4500
            38  C1x C     3.3620  -14.7583
            39  C1x C     3.8907  -14.4500
            40  C1y C     3.8907  -13.8375
            41  O2x O     3.3620  -13.5333
            42  O1a O     2.2985  -14.7560
            43  C1a C     2.2994  -13.5299
BOND        48
            1     2   1 1 #Up
            2     2   3 1 #Down
            3     7   8 1
            4    23  24 1
            5     8   9 1
            6    24  25 2
            7     9   4 1
            8    25  26 1
            9    26  20 1
            10   23  10 2
            11   10  27 1
            12    8  10 1 #Up
            13   27  28 2
            14    4   5 1
            15   28  29 1
            16   29  19 1
            17   14  15 1
            18   27  30 1
            19   15  16 1
            20   29  31 2
            21   25  28 1
            22   16  17 1
            23   26  32 2
            24   17   2 1
            25   16  33 2
            26    2  18 1
            27   18  14 1
            28    6  11 1 #Up
            29   14  34 1 #Up
            30    5   6 1
            31   15  35 1 #Up
            32    5  12 1 #Down
            33    6   7 1
            34   19  20 2
            35   20  15 1
            36   14  21 1
            37   21  22 2
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  36 1
            44   40  35 1 #Up
            45   22  19 1
            46   37  42 1 #Down
            47    4  13 1 #Up
            48   36  43 1 #Down


entry: C12409
name: --- - 124-1
formula: C37H44O14
kcf:
ATOM        51
            1   O1a O     9.6426  -14.2275
            2   C1z C     8.9968  -14.2275
            3   C1a C     9.3176  -14.7859
            4   C1y C     0.0389  -10.2008
            5   C1y C    -0.4882  -10.5127
            6   C1y C    -0.4823  -11.1283
            7   C1x C     0.0523  -11.4263
            8   C1y C     0.5795  -11.1144
            9   O2x O     0.5720  -10.5045
            10  O2a O     1.1127  -11.4101
            11  O1a O    -1.0089  -11.4411
            12  O1a O    -1.0218  -10.2119
            13  C1a C     0.0339   -9.5884
            14  C1y C     1.6424  -11.7176
            15  C1x C     1.6424  -12.3301
            16  C1x C     2.1752  -12.6385
            17  C1y C     2.7039  -12.3301
            18  O2x O     2.7039  -11.7176
            19  C1y C     2.1752  -11.4135
            20  C1a C     2.1762  -10.8010
            21  O2a O     3.2350  -12.6352
            22  C1y C     4.2828  -11.3949
            23  C1y C     3.7556  -11.7068
            24  C1y C     3.7616  -12.3224
            25  C1x C     4.2962  -12.6204
            26  C1y C     4.8233  -12.3085
            27  O2x O     4.8159  -11.6986
            28  C8y C     5.3565  -12.6041
            29  O1a O     3.2221  -11.4060
            30  C1a C     4.2777  -10.7824
            31  C8y C     8.4333  -13.2500
            32  C8y C     7.8708  -13.5750
            33  C5x C     7.8713  -14.2283
            34  C1x C     8.4343  -14.5483
            35  C1x C     8.9963  -13.5742
            36  C8y C     7.3083  -12.5958
            37  C8y C     7.3083  -13.2500
            38  C8y C     8.4352  -12.5958
            39  C8x C     7.8718  -12.2708
            40  C8x C     5.3542  -13.2541
            41  C8x C     5.8458  -13.5291
            42  C8y C     6.3333  -13.2541
            43  C5x C     6.8208  -13.5291
            44  C8y C     5.8417  -12.3208
            45  C8y C     6.3333  -12.6000
            46  C5x C     6.8167  -12.3166
            47  O1a O     5.8375  -11.7083
            48  O5x O     6.8125  -11.7041
            49  O5x O     6.8237  -14.1458
            50  O5x O     7.3375  -14.5250
            51  O1a O     8.9958  -12.2666
BOND        57
            1     2   1 1 #Up
            2     2   3 1 #Down
            3    26  28 1 #Up
            4    24  21 1 #Up
            5     8  10 1 #Up
            6    23  29 1 #Down
            7     4   5 1
            8    22  30 1 #Up
            9    14  15 1
            10   15  16 1
            11   16  17 1
            12   17  18 1
            13   18  19 1
            14   19  14 1
            15   31  32 2
            16   32  33 1
            17   33  34 1
            18   34   2 1
            19    2  35 1
            20   35  31 1
            21    6  11 1 #Up
            22   19  20 1 #Down
            23   14  10 1 #Down
            24    5   6 1
            25   36  37 2
            26   37  32 1
            27   31  38 1
            28   38  39 2
            29   39  36 1
            30   17  21 1 #Up
            31    5  12 1 #Down
            32   40  41 1
            33    6   7 1
            34   41  42 2
            35    4  13 1 #Up
            36   42  43 1
            37   43  37 1
            38   40  28 2
            39    7   8 1
            40   28  44 1
            41    8   9 1
            42   44  45 2
            43    9   4 1
            44   45  46 1
            45   46  36 1
            46   22  23 1
            47   44  47 1
            48   23  24 1
            49   46  48 2
            50   42  45 1
            51   24  25 1
            52   43  49 2
            53   25  26 1
            54   33  50 2
            55   26  27 1
            56   27  22 1
            57   38  51 1


entry: C12410
name: --- - Urdamycinone F
formula: C25H28O11
kcf:
ATOM        36
            1   O1a O     7.5634  -13.6359
            2   C1z C     6.9176  -13.6359
            3   C1a C     7.2384  -14.1942
            4   C1y C     2.2036  -10.8033
            5   C1y C     1.6764  -11.1152
            6   C1y C     1.6824  -11.7308
            7   C1x C     2.2170  -12.0288
            8   C1y C     2.7441  -11.7169
            9   O2x O     2.7367  -11.1070
            10  C8y C     3.2773  -12.0125
            11  O1a O     1.1558  -12.0436
            12  O1a O     1.1429  -10.8143
            13  C1a C     2.1985  -10.1908
            14  C1z C     6.3541  -12.6583
            15  C1z C     5.7916  -12.9833
            16  C5x C     5.7921  -13.6367
            17  C1x C     6.3551  -13.9567
            18  C1x C     6.9171  -12.9825
            19  C2y C     5.2291  -12.0042
            20  C2y C     5.2291  -12.6583
            21  C1x C     6.3560  -12.0042
            22  C1y C     5.7926  -11.6792
            23  C8x C     3.2750  -12.6625
            24  C8x C     3.7666  -12.9375
            25  C8y C     4.2541  -12.6625
            26  C5x C     4.7416  -12.9375
            27  C8y C     3.7625  -11.7292
            28  C8y C     4.2541  -12.0083
            29  C5x C     4.7375  -11.7250
            30  O1a O     3.7583  -11.1167
            31  O5x O     4.7333  -11.1125
            32  O5x O     4.7445  -13.5542
            33  O5x O     5.2583  -13.9333
            34  O1a O     5.7926  -11.0667
            35  O1a O     6.8833  -12.3500
            36  O1a O     5.2583  -13.2875
BOND        40
            1     2   1 1 #Up
            2     2   3 1 #Down
            3     6   7 1
            4    19  20 2
            5    20  15 1
            6    14  21 1
            7    21  22 1
            8    22  19 1
            9     4  13 1 #Up
            10    7   8 1
            11   23  24 1
            12    8   9 1
            13   24  25 2
            14    9   4 1
            15   25  26 1
            16   26  20 1
            17   23  10 2
            18   10  27 1
            19    8  10 1 #Up
            20   27  28 2
            21    4   5 1
            22   28  29 1
            23   29  19 1
            24   14  15 1
            25   27  30 1
            26   15  16 1
            27   29  31 2
            28   25  28 1
            29   16  17 1
            30   26  32 2
            31   17   2 1
            32   16  33 2
            33    2  18 1
            34   18  14 1
            35    6  11 1 #Up
            36   22  34 1 #Down
            37    5   6 1
            38   14  35 1 #Up
            39    5  12 1 #Down
            40   15  36 1 #Up


entry: C12411
name: --- - Urdamycin F
formula: C43H58O18
kcf:
ATOM        61
            1   O1a O     9.6842  -13.5318
            2   C1z C     9.0384  -13.5317
            3   C1a C     9.3592  -14.0901
            4   C1y C     0.0805   -9.5050
            5   C1y C    -0.4466   -9.8169
            6   C1y C    -0.4407  -10.4325
            7   C1x C     0.0939  -10.7305
            8   C1y C     0.6211  -10.4186
            9   O2x O     0.6136   -9.8087
            10  O2a O     1.1543  -10.7142
            11  O1a O    -0.9673  -10.7453
            12  O1a O    -0.9802   -9.5161
            13  C1a C     0.0755   -8.8925
            14  C1y C     1.6840  -11.0218
            15  C1x C     1.6840  -11.6343
            16  C1x C     2.2168  -11.9426
            17  C1y C     2.7455  -11.6343
            18  O2x O     2.7455  -11.0218
            19  C1y C     2.2168  -10.7176
            20  C1a C     2.2178  -10.1051
            21  O2a O     3.2766  -11.9394
            22  C1y C     4.3244  -10.6991
            23  C1y C     3.7972  -11.0110
            24  C1y C     3.8032  -11.6266
            25  C1x C     4.3378  -11.9246
            26  C1y C     4.8649  -11.6127
            27  O2x O     4.8575  -11.0028
            28  C8y C     5.3981  -11.9083
            29  O1a O     3.2637  -10.7101
            30  C1a C     4.3193  -10.0866
            31  C1z C     8.4749  -12.5541
            32  C1z C     7.9124  -12.8791
            33  C5x C     7.9129  -13.5325
            34  C1x C     8.4759  -13.8525
            35  C1x C     9.0379  -12.8783
            36  C2y C     7.3499  -11.9000
            37  C2y C     7.3499  -12.5541
            38  C1x C     8.4768  -11.9000
            39  C1y C     7.9134  -11.5750
            40  C8x C     5.3958  -12.5583
            41  C8x C     5.8874  -12.8333
            42  C8y C     6.3749  -12.5583
            43  C5x C     6.8624  -12.8333
            44  C8y C     5.8833  -11.6250
            45  C8y C     6.3749  -11.9041
            46  C5x C     6.8583  -11.6208
            47  O1a O     5.8791  -11.0125
            48  O5x O     6.8541  -11.0083
            49  O5x O     6.8653  -13.4500
            50  O5x O     7.3791  -13.8291
            51  O1a O     7.9134  -10.9625
            52  O1a O     9.0041  -12.2458
            53  O2a O     6.5958  -14.0000
            54  C1y C     5.0041  -14.3083
            55  C1y C     5.0041  -14.9208
            56  C1x C     5.5370  -15.2291
            57  C1x C     6.0656  -14.9208
            58  C1y C     6.0656  -14.3083
            59  O2x O     5.5370  -14.0041
            60  O1a O     4.4735  -15.2268
            61  C1a C     4.4744  -14.0007
BOND        68
            1     2   1 1 #Up
            2     2   3 1 #Down
            3    18  19 1
            4    19  14 1
            5    31  32 1
            6    32  33 1
            7    33  34 1
            8    34   2 1
            9     2  35 1
            10   35  31 1
            11    6  11 1 #Up
            12   19  20 1 #Down
            13   14  10 1 #Down
            14    5   6 1
            15   36  37 2
            16   37  32 1
            17   31  38 1
            18   38  39 1
            19   39  36 1
            20   17  21 1 #Up
            21    5  12 1 #Down
            22   40  41 1
            23    6   7 1
            24   41  42 2
            25    4  13 1 #Up
            26   42  43 1
            27   43  37 1
            28   40  28 2
            29    7   8 1
            30   28  44 1
            31    8   9 1
            32   44  45 2
            33    9   4 1
            34   45  46 1
            35   46  36 1
            36   22  23 1
            37   44  47 1
            38   23  24 1
            39   46  48 2
            40   42  45 1
            41   24  25 1
            42   43  49 2
            43   25  26 1
            44   33  50 2
            45   26  27 1
            46   27  22 1
            47   39  51 1 #Down
            48   26  28 1 #Up
            49   31  52 1 #Up
            50   24  21 1 #Up
            51   32  53 1 #Up
            52    8  10 1 #Up
            53   23  29 1 #Down
            54    4   5 1
            55   22  30 1 #Up
            56   14  15 1
            57   15  16 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  59 1
            63   59  54 1
            64   58  53 1 #Up
            65   16  17 1
            66   55  60 1 #Down
            67   17  18 1
            68   54  61 1 #Down


entry: C12412
name: --- - Aquayamycin
formula: C25H26O10
kcf:
ATOM        35
            1   O1a O     7.5634  -13.6317
            2   C1z C     6.9176  -13.6317
            3   C1a C     7.2384  -14.1900
            4   C1y C     2.2036  -10.7991
            5   C1y C     1.6765  -11.1110
            6   C1y C     1.6824  -11.7266
            7   C1x C     2.2170  -12.0246
            8   C1y C     2.7442  -11.7127
            9   O2x O     2.7367  -11.1028
            10  C8y C     3.2774  -12.0083
            11  O1a O     1.1558  -12.0394
            12  O1a O     1.1429  -10.8102
            13  C1a C     2.1985  -10.1866
            14  C1z C     6.3542  -12.6542
            15  C1z C     5.7917  -12.9792
            16  C5x C     5.7921  -13.6325
            17  C1x C     6.3551  -13.9525
            18  C1x C     6.9171  -12.9784
            19  C2y C     5.2292  -12.0000
            20  C2y C     5.2292  -12.6542
            21  C2x C     6.3560  -12.0000
            22  C2x C     5.7926  -11.6750
            23  C8x C     3.2750  -12.6583
            24  C8x C     3.7667  -12.9333
            25  C8y C     4.2542  -12.6583
            26  C5x C     4.7417  -12.9333
            27  C8y C     3.7625  -11.7250
            28  C8y C     4.2542  -12.0042
            29  C5x C     4.7375  -11.7208
            30  O1a O     3.7583  -11.1125
            31  O5x O     4.7333  -11.1083
            32  O5x O     4.7445  -13.5500
            33  O5x O     5.2583  -13.9292
            34  O1a O     6.8833  -12.3458
            35  O1a O     5.2583  -13.2833
BOND        39
            1     2   3 1 #Down
            2     2   1 1 #Up
            3     5  12 1 #Down
            4     6   7 1
            5    19  20 2
            6    20  15 1
            7    14  21 1
            8    21  22 2
            9    22  19 1
            10    4  13 1 #Up
            11    7   8 1
            12   23  24 1
            13    8   9 1
            14   24  25 2
            15    9   4 1
            16   25  26 1
            17   26  20 1
            18   23  10 2
            19   10  27 1
            20    8  10 1 #Up
            21   27  28 2
            22    4   5 1
            23   28  29 1
            24   29  19 1
            25   14  15 1
            26   27  30 1
            27   15  16 1
            28   29  31 2
            29   25  28 1
            30   16  17 1
            31   26  32 2
            32   17   2 1
            33   16  33 2
            34    2  18 1
            35   18  14 1
            36    6  11 1 #Up
            37   14  34 1 #Up
            38    5   6 1
            39   15  35 1 #Up


entry: C12413
name: --- - Urdamycin A
formula: C43H56O17
kcf:
ATOM        60
            1   O1a O     8.7601  -13.1586
            2   C1z C     8.1143  -13.1585
            3   C1a C     8.4351  -13.7169
            4   C1y C     0.8132   -9.8767
            5   C1y C     0.3836  -10.1309
            6   C1y C     0.3884  -10.6326
            7   C1x C     0.8242  -10.8755
            8   C1y C     1.2539  -10.6213
            9   O2x O     1.2477  -10.1242
            10  O2a O     1.6884  -10.8622
            11  O1a O    -0.0408  -10.8876
            12  O1a O    -0.0513   -9.8856
            13  C1a C     0.8092   -9.3775
            14  C1y C     2.1202  -11.1129
            15  C1x C     2.1202  -11.6121
            16  C1x C     2.5544  -11.8634
            17  C1y C     2.9853  -11.6121
            18  O2x O     2.9853  -11.1129
            19  C1y C     2.5544  -10.8650
            20  C1a C     2.5552  -10.3658
            21  O2a O     3.4182  -11.8607
            22  C1y C     4.2722  -10.8498
            23  C1y C     3.8425  -11.1040
            24  C1y C     3.8474  -11.6058
            25  C1x C     4.2831  -11.8487
            26  C1y C     4.7127  -11.5945
            27  O2x O     4.7067  -11.0974
            28  C8y C     5.1473  -11.8355
            29  O1a O     3.4077  -10.8589
            30  C1a C     4.2680  -10.3507
            31  C1z C     7.6550  -12.3618
            32  C1z C     7.1965  -12.6267
            33  C5x C     7.1969  -13.1592
            34  C1x C     7.6558  -13.4201
            35  C1x C     8.1138  -12.6260
            36  C2y C     6.7381  -11.8286
            37  C2y C     6.7381  -12.3618
            38  C2x C     7.6565  -11.8286
            39  C2x C     7.1973  -11.5637
            40  C8x C     5.1454  -12.3652
            41  C8x C     5.5461  -12.5894
            42  C8y C     5.9434  -12.3652
            43  C5x C     6.3407  -12.5894
            44  C8y C     5.5427  -11.6045
            45  C8y C     5.9434  -11.8320
            46  C5x C     6.3374  -11.6011
            47  O1a O     5.5393  -11.1053
            48  O5x O     6.3340  -11.1019
            49  O5x O     6.3431  -13.0919
            50  O5x O     6.7619  -13.4010
            51  O1a O     8.0863  -12.1105
            52  O2a O     6.0962  -13.7439
            53  C1y C     4.7990  -13.9953
            54  C1y C     4.7990  -14.4945
            55  C1x C     5.2333  -14.7458
            56  C1x C     5.6642  -14.4945
            57  C1y C     5.6642  -13.9953
            58  O2x O     5.2333  -13.7474
            59  O1a O     4.3665  -14.7439
            60  C1a C     4.3673  -13.7446
BOND        67
            1     2   1 1 #Up
            2     2   3 1 #Down
            3    17  18 1
            4    18  19 1
            5    19  14 1
            6    31  32 1
            7    32  33 1
            8    33  34 1
            9    34   2 1
            10    2  35 1
            11   35  31 1
            12    6  11 1 #Up
            13   19  20 1 #Down
            14   14  10 1 #Down
            15    5   6 1
            16   36  37 2
            17   37  32 1
            18   31  38 1
            19   38  39 2
            20   39  36 1
            21   17  21 1 #Up
            22    5  12 1 #Down
            23   40  41 1
            24    6   7 1
            25   41  42 2
            26    4  13 1 #Up
            27   42  43 1
            28   43  37 1
            29   40  28 2
            30    7   8 1
            31   28  44 1
            32    8   9 1
            33   44  45 2
            34    9   4 1
            35   45  46 1
            36   46  36 1
            37   22  23 1
            38   44  47 1
            39   23  24 1
            40   46  48 2
            41   42  45 1
            42   24  25 1
            43   43  49 2
            44   25  26 1
            45   33  50 2
            46   26  27 1
            47   27  22 1
            48   31  51 1 #Up
            49   26  28 1 #Up
            50   32  52 1 #Up
            51   24  21 1 #Up
            52    8  10 1 #Up
            53   23  29 1 #Down
            54    4   5 1
            55   22  30 1 #Up
            56   14  15 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  53 1
            63   57  52 1 #Up
            64   15  16 1
            65   54  59 1 #Down
            66   16  17 1
            67   53  60 1 #Down


entry: C12414
name: --- - Urdamycin G
formula: C37H46O14
kcf:
ATOM        51
            1   C1y C    18.8615  -16.3003
            2   C1x C    18.8615  -16.8001
            3   C1x C    19.2964  -17.0517
            4   C1y C    19.7278  -16.8001
            5   O2x O    19.7278  -16.3003
            6   C1y C    19.2964  -16.0521
            7   C1a C    19.2972  -15.5524
            8   O1a O    18.4293  -16.0494
            9   O2a O    20.1612  -17.0491
            10  C1y C    21.0161  -16.0370
            11  C1y C    20.5860  -16.2915
            12  C1y C    20.5909  -16.7938
            13  C1x C    21.0271  -17.0370
            14  C1y C    21.4572  -16.7825
            15  O2x O    21.4511  -16.2848
            16  C8y C    21.8923  -17.0237
            17  O1a O    20.1506  -16.0460
            18  C1a C    21.0120  -15.5372
            19  C1z C    24.4029  -17.5507
            20  C1z C    23.9439  -17.8159
            21  C5x C    23.9443  -18.3490
            22  C1x C    24.4037  -18.6101
            23  C1z C    24.8627  -18.3484
            24  C1x C    24.8623  -17.8153
            25  C2y C    23.4849  -17.0169
            26  C2y C    23.4849  -17.5507
            27  C2x C    24.4045  -17.0169
            28  C2x C    23.9447  -16.7517
            29  C8x C    21.8903  -17.5541
            30  C8x C    22.2916  -17.7785
            31  C8y C    22.6893  -17.5541
            32  C5x C    23.0871  -17.7785
            33  C8y C    22.2881  -16.7925
            34  C8y C    22.6893  -17.0203
            35  C5x C    23.0837  -16.7891
            36  O1a O    22.2848  -16.2927
            37  O5x O    23.0804  -16.2893
            38  O5x O    23.0894  -18.2817
            39  O5x O    23.5088  -18.5911
            40  O1a O    25.4638  -18.0064
            41  C1a C    25.4638  -18.6744
            42  O1a O    24.8347  -17.2991
            43  O2a O    22.8423  -18.9345
            44  C1y C    21.5435  -19.1860
            45  C1y C    21.5435  -19.6858
            46  C1x C    21.9784  -19.9375
            47  C1x C    22.4098  -19.6858
            48  C1y C    22.4098  -19.1860
            49  O2x O    21.9784  -18.9379
            50  O1a O    21.1106  -19.9355
            51  C1a C    21.1113  -18.9351
BOND        57
            1    10  11 1
            2    11  12 1
            3    12  13 1
            4    25  26 2
            5    26  20 1
            6    19  27 1
            7    27  28 2
            8    28  25 1
            9    13  14 1
            10   14  15 1
            11   29  30 1
            12   15  10 1
            13   30  31 2
            14    1   2 1
            15   31  32 1
            16   32  26 1
            17   29  16 2
            18   14  16 1 #Up
            19   16  33 1
            20   12   9 1 #Up
            21   33  34 2
            22    1   8 1 #Down
            23   34  35 1
            24   35  25 1
            25   11  17 1 #Down
            26   33  36 1
            27    2   3 1
            28   35  37 2
            29   31  34 1
            30   10  18 1 #Up
            31   32  38 2
            32    4   9 1 #Up
            33   21  39 2
            34    3   4 1
            35   23  40 1 #Up
            36    4   5 1
            37   23  41 1 #Down
            38    5   6 1
            39   19  42 1 #Up
            40    6   1 1
            41   20  43 1 #Up
            42   19  20 1
            43   20  21 1
            44   21  22 1
            45   22  23 1
            46   23  24 1
            47   44  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   48  49 1
            52   49  44 1
            53   48  43 1 #Up
            54   24  19 1
            55   45  50 1 #Down
            56    6   7 1 #Down
            57   44  51 1 #Down


entry: C12415
name: --- - Nogalonic acid methyl ester - NAME
formula: C21H16O8
kcf:
ATOM        29
            1   O7a O    10.8443  -53.3720
            2   C8x C     8.7360  -53.3720
            3   C8x C     6.1083  -53.6708
            4   C8x C     6.6333  -53.3667
            5   C8y C     7.1583  -53.6750
            6   C5x C     7.6833  -53.3708
            7   C8y C     8.2083  -53.6792
            8   C8x C     6.1065  -54.3708
            9   C8y C     9.2625  -53.6792
            10  C1b C     9.7875  -53.3750
            11  C7a C    10.3167  -53.6792
            12  O7a O    10.3173  -54.0750
            13  C8y C     6.6333  -54.6750
            14  C8y C     7.1542  -54.3708
            15  C5x C     7.6833  -54.6792
            16  C8y C     8.2042  -54.3750
            17  C8y C     8.7333  -54.6833
            18  O1a O     6.6292  -55.2833
            19  O5x O     7.6792  -55.2875
            20  O1a O     8.7292  -55.2917
            21  C8y C     9.2583  -54.2875
            22  O5x O     7.6841  -52.7666
            23  C1a C    11.3753  -53.6807
            24  C5a C     9.7833  -54.6833
            25  C1b C    10.3125  -54.3833
            26  C5a C    10.8375  -54.6875
            27  C1a C    11.3625  -54.3833
            28  O5a O     9.7833  -55.2958
            29  O5a O    10.8333  -55.2958
BOND        31
            1    14  15 1
            2     3   4 2
            3    15  16 1
            4     2   9 2
            5    16  17 1
            6    17  21 2
            7     5   6 1
            8    13  18 1
            9     9  10 1
            10   15  19 2
            11   17  20 1
            12    5  14 2
            13    7  16 2
            14   10  11 1
            15    9  21 1
            16   11   1 1
            17    6  22 2
            18    6   7 1
            19    1  23 1
            20   11  12 2
            21    7   2 1
            22   24  25 1
            23    8  13 2
            24   25  26 1
            25    4   5 1
            26   26  27 1
            27   13  14 1
            28   24  28 2
            29    3   8 1
            30   26  29 2
            31   21  24 1


entry: C12416
name: --- - Nogalonic acid
formula: C20H14O8
kcf:
ATOM        28
            1   O6a O    10.8568  -44.3970
            2   C8x C     8.7485  -44.3970
            3   C8x C     6.1208  -44.6958
            4   C8x C     6.6458  -44.3917
            5   C8y C     7.1708  -44.7000
            6   C5x C     7.6958  -44.3958
            7   C8y C     8.2208  -44.7042
            8   C8x C     6.1190  -45.3958
            9   C8y C     9.2750  -44.7042
            10  C1b C     9.8000  -44.4000
            11  C6a C    10.3292  -44.7042
            12  O6a O    10.3298  -45.1000
            13  C8y C     6.6458  -45.7000
            14  C8y C     7.1667  -45.3958
            15  C5x C     7.6958  -45.7042
            16  C8y C     8.2167  -45.4000
            17  C8y C     8.7458  -45.7083
            18  O1a O     6.6417  -46.3083
            19  O5x O     7.6917  -46.3125
            20  O1a O     8.7417  -46.3167
            21  C8y C     9.2708  -45.3125
            22  O5x O     7.6966  -43.7916
            23  C5a C     9.7958  -45.7083
            24  C1b C    10.3250  -45.4083
            25  C5a C    10.8500  -45.7125
            26  C1a C    11.3750  -45.4083
            27  O5a O     9.7958  -46.3208
            28  O5a O    10.8458  -46.3208
BOND        30
            1     3   8 1
            2    14  15 1
            3     3   4 2
            4    15  16 1
            5     2   9 2
            6    16  17 1
            7    17  21 2
            8     5   6 1
            9    13  18 1
            10    9  10 1
            11   15  19 2
            12   17  20 1
            13    5  14 2
            14    7  16 2
            15   10  11 1
            16    9  21 1
            17   11   1 1
            18    6  22 2
            19    6   7 1
            20   11  12 2
            21   23  24 1
            22    7   2 1
            23   24  25 1
            24    8  13 2
            25   25  26 1
            26    4   5 1
            27   23  27 2
            28   13  14 1
            29   25  28 2
            30   21  23 1


entry: C12417
name: --- - Auraviketone
formula: C21H16O8
kcf:
ATOM        29
            1   C1z C     6.2005  -10.4992
            2   O1a O     6.6654  -10.7712
            3   C1a C     6.6616  -10.2331
            4   C8x C     4.8056  -10.2230
            5   C8x C     2.4849  -10.4853
            6   C8x C     2.9448  -10.2182
            7   C8y C     3.4122  -10.4890
            8   C5x C     3.8759  -10.2220
            9   C8y C     4.3433  -10.4927
            10  C8x C     2.4833  -11.1085
            11  C8y C     2.9448  -11.3755
            12  C8y C     3.4085  -11.1085
            13  C5x C     3.8759  -11.3793
            14  C8y C     4.3396  -11.1122
            15  C8y C     4.8032  -11.3829
            16  O1a O     2.9411  -11.9134
            17  O5x O     3.8722  -11.9171
            18  O1a O     4.7995  -11.9208
            19  O5x O     3.8765   -9.6877
            20  C8y C     5.2669  -11.0306
            21  C8y C     5.2706  -10.4927
            22  C1y C     5.7393  -10.2270
            23  C1x C     6.1968  -11.0370
            24  C5x C     5.7318  -11.3027
            25  O5x O     5.7282  -11.8406
            26  C7a C     5.7430   -9.6891
            27  O7a O     5.2781   -9.4170
            28  O7a O     6.2079   -9.4234
            29  C1a C     6.2116   -8.8856
BOND        32
            1    14  15 1
            2    15  20 2
            3     8   9 1
            4    11  16 1
            5     9   4 1
            6    13  17 2
            7     5   6 2
            8    15  18 1
            9     7  12 2
            10    9  14 2
            11    5  10 1
            12    8  19 2
            13    4  21 2
            14    1   2 1 #Down
            15   10  11 2
            16    6   7 1
            17   11  12 1
            18   20  21 1
            19   21  22 1
            20   22   1 1
            21    1  23 1
            22   23  24 1
            23   24  20 1
            24   24  25 2
            25   12  13 1
            26   22  26 1
            27    7   8 1
            28   26  27 2
            29   13  14 1
            30   26  28 1
            31    1   3 1 #Up
            32   28  29 1


entry: C12418
name: --- - Dihydro-NAME - Dihydro-nogalonic acid methyl ester
formula: C21H18O8
kcf:
ATOM        29
            1   O7a O    25.3193  -15.1137
            2   C8x C    22.0777  -15.1137
            3   C8x C    18.0375  -15.5708
            4   C8x C    18.8458  -15.1042
            5   C8y C    19.6542  -15.5792
            6   C5x C    20.4583  -15.1125
            7   C8y C    21.2667  -15.5833
            8   C8x C    18.0357  -16.6500
            9   C8y C    22.8875  -15.5833
            10  C1b C    23.6958  -15.1167
            11  C7a C    24.5083  -15.5833
            12  O7a O    24.5089  -16.1958
            13  C8y C    18.8458  -17.1167
            14  C8y C    19.6458  -16.6500
            15  C5x C    20.4583  -17.1208
            16  C8y C    21.2625  -16.6542
            17  C8y C    22.0750  -17.1292
            18  O1a O    18.8417  -18.0500
            19  O5x O    20.4542  -18.0583
            20  O1a O    22.0667  -18.0625
            21  C8y C    22.8833  -16.5208
            22  O5x O    20.4591  -14.1791
            23  C1a C    26.1378  -15.5849
            24  C5a C    23.6875  -17.1292
            25  C1b C    24.5042  -16.6667
            26  C1c C    25.3083  -17.1375
            27  C1a C    26.1167  -16.6667
            28  O5a O    23.6875  -18.0708
            29  O1a O    25.3042  -18.0708
BOND        31
            1    14  15 1
            2     3   4 2
            3    15  16 1
            4     2   9 2
            5    16  17 1
            6    17  21 2
            7     5   6 1
            8    13  18 1
            9     9  10 1
            10   15  19 2
            11   17  20 1
            12    5  14 2
            13    7  16 2
            14   10  11 1
            15    9  21 1
            16   11   1 1
            17    6  22 2
            18    6   7 1
            19    1  23 1
            20   11  12 2
            21    7   2 1
            22   24  25 1
            23    8  13 2
            24   25  26 1
            25    4   5 1
            26   26  27 1
            27   13  14 1
            28   24  28 2
            29    3   8 1
            30   26  29 1
            31   21  24 1


entry: C12419
name: --- - Auramycinone
formula: C21H18O8
kcf:
ATOM        29
            1   C1z C     6.0187  -10.4689
            2   O1a O     6.4163  -10.6989
            3   C1a C     6.4130  -10.2409
            4   C8y C     5.2236  -10.9210
            5   C8y C     5.2268  -10.4633
            6   C1y C     5.6276  -10.2356
            7   C1x C     6.0155  -10.9265
            8   C1y C     5.6212  -11.1510
            9   O1a O     5.6179  -11.6119
            10  C7a C     5.6308   -9.7779
            11  O7a O     5.2333   -9.5478
            12  O7a O     6.0252   -9.5534
            13  C1a C     6.0284   -9.0925
            14  C8x C     2.7312  -10.3803
            15  C8x C     3.1244  -10.1547
            16  C8y C     3.5208  -10.3836
            17  C5x C     3.9173  -10.1579
            18  C8x C     2.7298  -10.9121
            19  C8y C     3.1244  -11.1411
            20  C8y C     3.5177  -10.9121
            21  C5x C     3.9173  -11.1442
            22  O1a O     3.1212  -11.5987
            23  O5x O     3.9141  -11.6020
            24  O5x O     3.9179   -9.7033
            25  C8y C     4.3138  -10.3868
            26  C8y C     4.3106  -10.9154
            27  C8y C     4.7655  -11.1809
            28  C8x C     4.7719  -10.1269
            29  O1a O     4.7618  -11.7083
BOND        32
            1    14  15 2
            2     7   8 1
            3    15  16 1
            4     8   4 1
            5    16  17 1
            6    17  25 1
            7     1   3 1 #Up
            8    14  18 1
            9     8   9 1
            10   18  19 2
            11    1   2 1 #Down
            12   19  20 1
            13    6  10 1
            14   20  21 1
            15   21  26 1
            16   19  22 1
            17   10  11 2
            18   21  23 2
            19   16  20 2
            20    4   5 1
            21   17  24 2
            22   10  12 1
            23    5   6 1
            24   12  13 1
            25    6   1 1
            26   25  26 2
            27   26  27 1
            28   27   4 2
            29    5  28 2
            30   28  25 1
            31    1   7 1
            32   27  29 1


entry: C12420
name: --- - 12-Deoxyaklanonic acid
formula: C21H18O7
kcf:
ATOM        28
            1   O6a O    23.1152  -35.4012
            2   C8x C    21.0068  -35.4012
            3   C8x C    18.3625  -35.7000
            4   C8x C    18.8917  -35.3958
            5   C8y C    19.4208  -35.7042
            6   C1x C    19.9500  -35.4000
            7   C8y C    20.4750  -35.7083
            8   C8x C    18.3649  -36.4042
            9   C8y C    21.5333  -35.7125
            10  C1b C    22.0583  -35.4042
            11  C6a C    22.5833  -35.7125
            12  O6a O    22.5839  -36.1042
            13  C8y C    18.8917  -36.7083
            14  C8y C    19.4167  -36.4083
            15  C5x C    19.9417  -36.7125
            16  C8y C    20.4750  -36.4083
            17  C8y C    21.0000  -36.7125
            18  C8y C    21.5292  -36.4125
            19  C2c C    22.0542  -36.7167
            20  C2b C    22.5833  -36.4167
            21  C5a C    23.1125  -36.7208
            22  C1b C    23.6417  -36.4208
            23  O1a O    18.8875  -37.3208
            24  O5x O    19.9375  -37.3250
            25  O1a O    20.9958  -37.3250
            26  O1a O    22.0542  -37.3250
            27  O5a O    23.1083  -37.3292
            28  C1a C    24.1502  -36.7165
BOND        30
            1     3   8 1
            2    14  15 1
            3     3   4 2
            4    15  16 1
            5     2   9 2
            6    16  17 1
            7     5   6 1
            8    17  18 2
            9     9  10 1
            10   18  19 1
            11   19  20 2
            12   10  11 1
            13   20  21 1
            14   11   1 1
            15   21  22 1
            16    6   7 1
            17   13  23 1
            18   11  12 2
            19   15  24 2
            20    7   2 1
            21   17  25 1
            22    8  13 2
            23   19  26 1
            24    4   5 1
            25   21  27 2
            26    5  14 2
            27    7  16 2
            28    9  18 1
            29   13  14 1
            30   22  28 1


entry: C12421
name: --- - Aklanonic acid
formula: C21H16O8
kcf:
ATOM        29
            1   O6a O    23.1152  -44.4345
            2   C8x C    21.0068  -44.4345
            3   C8x C    18.3625  -44.7292
            4   C8x C    18.8917  -44.4292
            5   C8y C    19.4208  -44.7333
            6   C5x C    19.9500  -44.4333
            7   C8y C    20.4750  -44.7375
            8   C8x C    18.3649  -45.4375
            9   C8y C    21.5333  -44.7417
            10  C1b C    22.0583  -44.4375
            11  C6a C    22.5833  -44.7417
            12  O6a O    22.5839  -45.1375
            13  C8y C    18.8917  -45.7375
            14  C8y C    19.4167  -45.4417
            15  C5x C    19.9417  -45.7417
            16  C8y C    20.4750  -45.4417
            17  C8y C    21.0000  -45.7458
            18  C8y C    21.5292  -45.4458
            19  C2c C    22.0542  -45.7500
            20  C2b C    22.5833  -45.4500
            21  C5a C    23.1125  -45.7542
            22  C1b C    23.6417  -45.4500
            23  O1a O    18.8875  -46.3500
            24  O5x O    19.9375  -46.3542
            25  O1a O    20.9958  -46.3583
            26  O1a O    22.0542  -46.3583
            27  O5a O    23.1083  -46.3625
            28  C1a C    24.1502  -45.7498
            29  O5x O    19.9518  -43.8417
BOND        31
            1    14  15 1
            2     3   4 2
            3    15  16 1
            4     2   9 2
            5    16  17 1
            6     5   6 1
            7    17  18 2
            8     9  10 1
            9    18  19 1
            10   19  20 2
            11   10  11 1
            12   20  21 1
            13   11   1 1
            14   21  22 1
            15    6   7 1
            16   13  23 1
            17   11  12 2
            18   15  24 2
            19    7   2 1
            20   17  25 1
            21    8  13 2
            22   19  26 1
            23    4   5 1
            24   21  27 2
            25    5  14 2
            26    7  16 2
            27    9  18 1
            28   13  14 1
            29   22  28 1
            30    3   8 1
            31    6  29 2


entry: C12422
name: --- - Aklanonic acid methyl ester
formula: C22H18O8
kcf:
ATOM        30
            1   O7a O    23.1152  -53.4679
            2   C8x C    21.0068  -53.4679
            3   C8x C    18.3625  -53.7625
            4   C8x C    18.8917  -53.4625
            5   C8y C    19.4208  -53.7667
            6   C5x C    19.9500  -53.4667
            7   C8y C    20.4750  -53.7708
            8   C8x C    18.3649  -54.4708
            9   C8y C    21.5333  -53.7750
            10  C1b C    22.0583  -53.4708
            11  C7a C    22.5833  -53.7750
            12  O7a O    22.5839  -54.1708
            13  C8y C    18.8917  -54.7708
            14  C8y C    19.4167  -54.4750
            15  C5x C    19.9417  -54.7750
            16  C8y C    20.4750  -54.4750
            17  C8y C    21.0000  -54.7792
            18  C8y C    21.5292  -54.4792
            19  C2c C    22.0542  -54.7833
            20  C2b C    22.5833  -54.4833
            21  C5a C    23.1125  -54.7875
            22  C1b C    23.6417  -54.4833
            23  O1a O    18.8875  -55.3833
            24  O5x O    19.9375  -55.3875
            25  O1a O    20.9958  -55.3917
            26  O1a O    22.0542  -55.3917
            27  O5a O    23.1083  -55.3958
            28  C1a C    24.1502  -54.7832
            29  O5x O    19.9518  -52.8750
            30  C1a C    23.6302  -53.7595
BOND        32
            1     3   4 2
            2    15  16 1
            3     2   9 2
            4    16  17 1
            5     5   6 1
            6    17  18 2
            7     9  10 1
            8    18  19 1
            9    19  20 2
            10   10  11 1
            11   20  21 1
            12   11   1 1
            13   21  22 1
            14    6   7 1
            15   13  23 1
            16   11  12 2
            17   15  24 2
            18    7   2 1
            19   17  25 1
            20    8  13 2
            21   19  26 1
            22    4   5 1
            23   21  27 2
            24    5  14 2
            25    7  16 2
            26    9  18 1
            27   13  14 1
            28   22  28 1
            29    3   8 1
            30    6  29 2
            31   14  15 1
            32    1  30 1


entry: C12423
name: --- - Aklaviketone
formula: C22H18O8
kcf:
ATOM        30
            1   C1z C     6.2070  -10.4791
            2   O1a O     6.6586  -10.7382
            3   C1b C     6.6586  -10.2126
            4   C1a C     6.6549   -9.6907
            5   C8x C     4.8140  -10.2063
            6   C8x C     2.4797  -10.4680
            7   C8x C     2.9498  -10.2015
            8   C8y C     3.4162  -10.4717
            9   C5x C     3.8826  -10.2052
            10  C8y C     4.3489  -10.4754
            11  C8x C     2.4819  -11.0898
            12  C8y C     5.2779  -10.4791
            13  C1y C     5.7443  -10.2089
            14  C8y C     2.9498  -11.3563
            15  C8y C     3.4125  -11.0936
            16  C5x C     3.8752  -11.3601
            17  C8y C     4.3489  -11.0936
            18  C8y C     4.8079  -11.3637
            19  C8y C     5.2743  -11.0972
            20  C5x C     5.7407  -11.3674
            21  C1x C     6.2070  -11.1009
            22  O1a O     2.9461  -11.8967
            23  O5x O     3.8715  -11.9004
            24  O1a O     4.8042  -11.9042
            25  O5x O     5.7407  -11.9042
            26  O5x O     3.8842   -9.6796
            27  C7a C     5.7453   -9.6834
            28  O7a O     5.2930   -9.4216
            29  O7a O     6.1984   -9.4232
            30  C1a C     6.1993   -8.9013
BOND        33
            1     8   9 1
            2    15  16 1
            3     1   3 1 #Up
            4    16  17 1
            5     9  10 1
            6    17  18 1
            7    10   5 1
            8    18  19 2
            9     1   2 1 #Down
            10   19  20 1
            11    6  11 1
            12   20  21 1
            13    6   7 2
            14   14  22 1
            15    5  12 2
            16   16  23 2
            17    3   4 1
            18   18  24 1
            19   12  13 1
            20   20  25 2
            21    8  15 2
            22   10  17 2
            23   12  19 1
            24   13   1 1
            25    9  26 2
            26    1  21 1
            27    7   8 1
            28   13  27 1 #Up
            29   11  14 2
            30   27  28 2
            31   27  29 1
            32   14  15 1
            33   29  30 1


entry: C12424
name: --- - Aklavinone
formula: C22H20O8
kcf:
ATOM        30
            1   C1z C     5.9951  -10.4667
            2   O1a O     6.3872  -10.6917
            3   C1b C     6.3872  -10.2353
            4   C1a C     6.3839   -9.7820
            5   C8x C     4.7853  -10.2298
            6   C8x C     2.7583  -10.4570
            7   C8x C     3.1665  -10.2256
            8   C8y C     3.5715  -10.4603
            9   C5x C     3.9765  -10.2289
            10  C8y C     4.3815  -10.4635
            11  C8x C     2.7602  -10.9970
            12  C8y C     5.1882  -10.4667
            13  C1y C     5.5932  -10.2321
            14  C8y C     3.1665  -11.2284
            15  C8y C     3.5683  -11.0003
            16  C5x C     3.9701  -11.2317
            17  C8y C     4.3815  -11.0003
            18  C8y C     4.7801  -11.2349
            19  C8y C     5.1851  -11.0035
            20  C1y C     5.5901  -11.2381
            21  C1x C     5.9951  -11.0067
            22  O1a O     3.1633  -11.6978
            23  O5x O     3.9669  -11.7009
            24  O1a O     4.7769  -11.7042
            25  O1a O     5.5901  -11.7042
            26  O5x O     3.9779   -9.7724
            27  C7a C     5.5941   -9.7757
            28  O7a O     5.2014   -9.5484
            29  O7a O     5.9876   -9.5497
            30  C1a C     5.9883   -9.0965
BOND        33
            1     8   9 1
            2    15  16 1
            3     1   3 1 #Up
            4    16  17 1
            5     9  10 1
            6    17  18 1
            7    10   5 1
            8    18  19 2
            9     1   2 1 #Down
            10   19  20 1
            11    6  11 1
            12   20  21 1
            13    6   7 2
            14   14  22 1
            15    5  12 2
            16   16  23 2
            17    3   4 1
            18   18  24 1
            19   12  13 1
            20   20  25 1 #Down
            21    8  15 2
            22   10  17 2
            23   12  19 1
            24   13   1 1
            25    9  26 2
            26    1  21 1
            27    7   8 1
            28   13  27 1 #Up
            29   11  14 2
            30   27  28 2
            31   27  29 1
            32   14  15 1
            33   29  30 1


entry: C12425
name: --- - epsilon-Rhodomycinone
formula: C22H20O9
kcf:
ATOM        31
            1   C1z C     5.9950  -10.4679
            2   O1a O     6.3868  -10.6926
            3   C1b C     6.3868  -10.2367
            4   C1a C     6.3835   -9.7839
            5   C8y C     4.7864  -10.2312
            6   C8x C     2.7613  -10.4583
            7   C8x C     3.1692  -10.2271
            8   C8y C     3.5738  -10.4614
            9   C5x C     3.9784  -10.2302
            10  C8y C     4.3830  -10.4647
            11  C8x C     2.7632  -10.9978
            12  C8y C     5.1890  -10.4679
            13  C1y C     5.5936  -10.2335
            14  C8y C     3.1692  -11.2290
            15  C8y C     3.5706  -11.0009
            16  C5x C     3.9720  -11.2321
            17  C8y C     4.3830  -11.0009
            18  C8y C     4.7812  -11.2354
            19  C8y C     5.1858  -11.0042
            20  C1y C     5.5904  -11.2386
            21  C1x C     5.9950  -11.0074
            22  O1a O     3.1659  -11.6978
            23  O5x O     3.9688  -11.7010
            24  O1a O     4.7780  -11.7042
            25  O1a O     5.5904  -11.7042
            26  O5x O     3.9798   -9.7743
            27  C7a C     5.5944   -9.7775
            28  O7a O     5.2021   -9.5504
            29  O7a O     5.9876   -9.5518
            30  C1a C     5.9883   -9.0990
            31  O1a O     4.7812   -9.7743
BOND        34
            1    15  16 1
            2     1   3 1 #Up
            3    16  17 1
            4     9  10 1
            5    17  18 1
            6    10   5 1
            7    18  19 2
            8     1   2 1 #Down
            9    19  20 1
            10    6  11 1
            11   20  21 1
            12    6   7 2
            13   14  22 1
            14    5  12 2
            15   16  23 2
            16    3   4 1
            17   18  24 1
            18   12  13 1
            19   20  25 1 #Down
            20    8  15 2
            21   10  17 2
            22   12  19 1
            23   13   1 1
            24    9  26 2
            25    1  21 1
            26    7   8 1
            27   13  27 1 #Up
            28   11  14 2
            29   27  28 2
            30   27  29 1
            31   14  15 1
            32   29  30 1
            33    8   9 1
            34    5  31 1


entry: C12426
name: --- - Rhodomycin D
formula: C28H31NO11
kcf:
ATOM        40
            1   O2a O     5.6091  -10.9738
            2   C1y C     5.2938  -11.5851
            3   C1x C     5.2938  -12.1015
            4   O2x O     4.8432  -11.3237
            5   C1y C     4.8432  -12.3630
            6   C1y C     4.3958  -11.5851
            7   C1y C     4.3958  -12.1015
            8   N1a N     4.8432  -12.8792
            9   C1a C     3.9483  -11.3237
            10  O1a O     3.9513  -12.3630
            11  C1z C     6.1739   -9.4711
            12  O1a O     6.6156   -9.7246
            13  C1b C     6.6156   -9.2104
            14  C1a C     6.6120   -8.6998
            15  C8y C     4.8111   -9.2042
            16  C8x C     2.5276   -9.4602
            17  C8x C     2.9875   -9.1995
            18  C8y C     3.4438   -9.4639
            19  C5x C     3.9000   -9.2032
            20  C8y C     4.3562   -9.4675
            21  C8x C     2.5297  -10.0685
            22  C8y C     5.2650   -9.4711
            23  C1y C     5.7213   -9.2068
            24  C8y C     2.9875  -10.3292
            25  C8y C     3.4401  -10.0722
            26  C5x C     3.8928  -10.3329
            27  C8y C     4.3562  -10.0722
            28  C8y C     4.8052  -10.3365
            29  C8y C     5.2615  -10.0758
            30  C1y C     5.7177  -10.3401
            31  C1x C     6.1739  -10.0794
            32  O1a O     2.9839  -10.8579
            33  O5x O     3.8891  -10.8615
            34  O1a O     4.8016  -10.8651
            35  O5x O     3.9015   -8.6890
            36  C7a C     5.7222   -8.6926
            37  O7a O     5.2798   -8.4366
            38  O7a O     6.1655   -8.4381
            39  C1a C     6.1664   -7.9275
            40  O1a O     4.8052   -8.6890
BOND        44
            1    16  21 1
            2    15  22 2
            3     2   1 1 #Up
            4    22  23 1
            5    23  11 1
            6    11  12 1 #Down
            7    21  24 2
            8     2   3 1
            9    24  25 1
            10   11  13 1 #Up
            11   25  26 1
            12    2   4 1
            13   26  27 1
            14   13  14 1
            15   27  28 1
            16    3   5 1
            17   28  29 2
            18    4   6 1
            19   29  30 1
            20    5   7 1
            21   30  31 1
            22   16  17 2
            23   24  32 1
            24    5   8 1 #Down
            25   26  33 2
            26   17  18 1
            27   28  34 1
            28   30   1 1 #Down
            29   18  25 2
            30   20  27 2
            31   22  29 1
            32    6   9 1 #Down
            33   19  35 2
            34   11  31 1
            35   18  19 1
            36   23  36 1 #Up
            37    7  10 1 #Down
            38   36  37 2
            39   19  20 1
            40   36  38 1
            41   20  15 1
            42   38  39 1
            43    6   7 1
            44   15  40 1


entry: C12427
name: --- - 10-Carboxy-13-deoxycarminomycin - D 788-1
formula: C27H29NO11
kcf:
ATOM        39
            1   O2a O    33.9667  -53.7167
            2   C1y C    33.6039  -54.4202
            3   C1x C    33.6039  -55.0143
            4   O2x O    33.0854  -54.1194
            5   C1y C    33.0854  -55.3152
            6   C1y C    32.5706  -54.4202
            7   C1y C    32.5706  -55.0143
            8   N1a N    33.0854  -55.9093
            9   C1a C    32.0556  -54.1194
            10  O1a O    32.0590  -55.3152
            11  C1z C    34.6167  -51.9875
            12  O1a O    35.1250  -52.2792
            13  C1b C    35.1250  -51.6875
            14  C1a C    35.1208  -51.1000
            15  C8y C    33.0485  -51.6804
            16  C8x C    30.4208  -51.9750
            17  C8x C    30.9500  -51.6750
            18  C8y C    31.4750  -51.9792
            19  C5x C    32.0000  -51.6792
            20  C8y C    32.5250  -51.9833
            21  C8x C    30.4232  -52.6750
            22  C8y C    33.5708  -51.9875
            23  C1y C    34.0958  -51.6833
            24  C8y C    30.9500  -52.9750
            25  C8y C    31.4708  -52.6792
            26  C5x C    31.9917  -52.9792
            27  C8y C    32.5250  -52.6792
            28  C8y C    33.0417  -52.9833
            29  C8y C    33.5667  -52.6833
            30  C1y C    34.0917  -52.9875
            31  C1x C    34.6167  -52.6875
            32  O1a O    30.9458  -53.5833
            33  O5x O    31.9875  -53.5875
            34  O1a O    33.0375  -53.5917
            35  O5x O    32.0018  -51.0875
            36  C6a C    34.0969  -51.0917
            37  O6a O    33.5878  -50.7970
            38  O6a O    34.6070  -50.7988
            39  O1a O    33.0417  -51.0875
BOND        43
            1     6   7 1
            2    16  21 1
            3    15  22 2
            4     2   1 1 #Up
            5    22  23 1
            6    23  11 1
            7    11  12 1 #Down
            8    21  24 2
            9     2   3 1
            10   24  25 1
            11   11  13 1 #Up
            12   25  26 1
            13    2   4 1
            14   26  27 1
            15   13  14 1
            16   27  28 1
            17    3   5 1
            18   28  29 2
            19    4   6 1
            20   29  30 1
            21    5   7 1
            22   30  31 1
            23   16  17 2
            24   24  32 1
            25    5   8 1 #Down
            26   26  33 2
            27   17  18 1
            28   28  34 1
            29   30   1 1 #Down
            30   18  25 2
            31   20  27 2
            32   22  29 1
            33    6   9 1 #Down
            34   19  35 2
            35   11  31 1
            36   18  19 1
            37   23  36 1 #Up
            38    7  10 1 #Down
            39   36  37 2
            40   19  20 1
            41   36  38 1
            42   20  15 1
            43   15  39 1


entry: C12428
name: --- - 13-Deoxycarminomycin
formula: C26H29NO9
kcf:
ATOM        36
            1   O2a O    33.9667  -43.4708
            2   C1y C    33.6039  -44.1744
            3   C1x C    33.6039  -44.7685
            4   O2x O    33.0854  -43.8736
            5   C1y C    33.0854  -45.0694
            6   C1y C    32.5706  -44.1744
            7   C1y C    32.5706  -44.7685
            8   N1a N    33.0854  -45.6634
            9   C1a C    32.0556  -43.8736
            10  O1a O    32.0590  -45.0694
            11  C1z C    34.6167  -41.7417
            12  O1a O    35.1250  -42.0333
            13  C1b C    35.1250  -41.4417
            14  C1a C    35.1208  -40.8542
            15  C8y C    33.0485  -41.4345
            16  C8x C    30.4208  -41.7292
            17  C8x C    30.9500  -41.4292
            18  C8y C    31.4750  -41.7333
            19  C5x C    32.0000  -41.4333
            20  C8y C    32.5250  -41.7375
            21  C8x C    30.4232  -42.4292
            22  C8y C    33.5708  -41.7417
            23  C1x C    34.0958  -41.4375
            24  C8y C    30.9500  -42.7292
            25  C8y C    31.4708  -42.4333
            26  C5x C    31.9917  -42.7333
            27  C8y C    32.5250  -42.4333
            28  C8y C    33.0417  -42.7375
            29  C8y C    33.5667  -42.4375
            30  C1y C    34.0917  -42.7417
            31  C1x C    34.6167  -42.4417
            32  O1a O    30.9458  -43.3375
            33  O5x O    31.9875  -43.3417
            34  O1a O    33.0375  -43.3458
            35  O5x O    32.0018  -40.8417
            36  O1a O    33.0417  -40.8417
BOND        40
            1     7  10 1 #Down
            2    19  20 1
            3    20  15 1
            4     6   7 1
            5    16  21 1
            6    15  22 2
            7     2   1 1 #Up
            8    22  23 1
            9    23  11 1
            10   11  12 1 #Down
            11   21  24 2
            12    2   3 1
            13   24  25 1
            14   11  13 1 #Up
            15   25  26 1
            16    2   4 1
            17   26  27 1
            18   13  14 1
            19   27  28 1
            20    3   5 1
            21   28  29 2
            22    4   6 1
            23   29  30 1
            24    5   7 1
            25   30  31 1
            26   16  17 2
            27   24  32 1
            28    5   8 1 #Down
            29   26  33 2
            30   17  18 1
            31   28  34 1
            32   30   1 1 #Down
            33   18  25 2
            34   20  27 2
            35   22  29 1
            36    6   9 1 #Down
            37   19  35 2
            38   11  31 1
            39   18  19 1
            40   15  36 1


entry: C12429
name: --- - 13-Deoxydaunorubicin - Feudomycin A
formula: C27H31NO9
kcf:
ATOM        37
            1   O2a O    33.9750  -33.5167
            2   C1y C    33.6122  -34.2202
            3   C1x C    33.6122  -34.8143
            4   O2x O    33.0938  -33.9194
            5   C1y C    33.0938  -35.1152
            6   C1y C    32.5789  -34.2202
            7   C1y C    32.5789  -34.8143
            8   N1a N    33.0938  -35.7093
            9   C1a C    32.0639  -33.9194
            10  O1a O    32.0673  -35.1152
            11  C1z C    34.6250  -31.7875
            12  O1a O    35.1333  -32.0792
            13  C1b C    35.1333  -31.4875
            14  C1a C    35.1292  -30.9000
            15  C8y C    33.0568  -31.4804
            16  C8x C    30.4292  -31.7750
            17  C8x C    30.9583  -31.4750
            18  C8y C    31.4833  -31.7792
            19  C5x C    32.0083  -31.4792
            20  C8y C    32.5333  -31.7833
            21  C8x C    30.4315  -32.4750
            22  C8y C    33.5792  -31.7875
            23  C1x C    34.1042  -31.4833
            24  C8y C    30.9583  -32.7750
            25  C8y C    31.4792  -32.4792
            26  C5x C    32.0000  -32.7792
            27  C8y C    32.5333  -32.4792
            28  C8y C    33.0500  -32.7833
            29  C8y C    33.5750  -32.4833
            30  C1y C    34.1000  -32.7875
            31  C1x C    34.6250  -32.4875
            32  O2a O    30.9542  -33.3833
            33  O5x O    31.9958  -33.3875
            34  O1a O    33.0458  -33.3917
            35  O5x O    32.0101  -30.8875
            36  O1a O    33.0500  -30.8875
            37  C1a C    30.4208  -33.6875
BOND        41
            1    19  20 1
            2    20  15 1
            3     6   7 1
            4    16  21 1
            5    15  22 2
            6     2   1 1 #Up
            7    22  23 1
            8    23  11 1
            9    11  12 1 #Down
            10   21  24 2
            11    2   3 1
            12   24  25 1
            13   11  13 1 #Up
            14   25  26 1
            15    2   4 1
            16   26  27 1
            17   13  14 1
            18   27  28 1
            19    3   5 1
            20   28  29 2
            21    4   6 1
            22   29  30 1
            23    5   7 1
            24   30  31 1
            25   16  17 2
            26   24  32 1
            27    5   8 1 #Down
            28   26  33 2
            29   17  18 1
            30   28  34 1
            31   30   1 1 #Down
            32   18  25 2
            33   20  27 2
            34   22  29 1
            35    6   9 1 #Down
            36   19  35 2
            37   11  31 1
            38   18  19 1
            39   15  36 1
            40    7  10 1 #Down
            41   32  37 1


entry: C12430
name: --- - 13-Dihydrodaunorubicin
formula: C27H31NO10
kcf:
ATOM        38
            1   O2a O    33.9750  -23.5625
            2   C1y C    33.6122  -24.2660
            3   C1x C    33.6122  -24.8602
            4   O2x O    33.0938  -23.9652
            5   C1y C    33.0938  -25.1611
            6   C1y C    32.5789  -24.2660
            7   C1y C    32.5789  -24.8602
            8   N1a N    33.0938  -25.7551
            9   C1a C    32.0639  -23.9652
            10  O1a O    32.0673  -25.1611
            11  C1z C    34.6250  -21.8333
            12  O1a O    35.1333  -22.1250
            13  C1c C    35.1333  -21.5333
            14  O1a O    35.1292  -20.9458
            15  C8y C    33.0568  -21.5262
            16  C8x C    30.4292  -21.8208
            17  C8x C    30.9583  -21.5208
            18  C8y C    31.4833  -21.8250
            19  C5x C    32.0083  -21.5250
            20  C8y C    32.5333  -21.8292
            21  C8x C    30.4315  -22.5208
            22  C8y C    33.5792  -21.8333
            23  C1x C    34.1042  -21.5292
            24  C8y C    30.9583  -22.8208
            25  C8y C    31.4792  -22.5250
            26  C5x C    32.0000  -22.8250
            27  C8y C    32.5333  -22.5250
            28  C8y C    33.0500  -22.8292
            29  C8y C    33.5750  -22.5292
            30  C1y C    34.1000  -22.8333
            31  C1x C    34.6250  -22.5333
            32  O2a O    30.9542  -23.4292
            33  O5x O    31.9958  -23.4333
            34  O1a O    33.0458  -23.4375
            35  O5x O    32.0101  -20.9333
            36  O1a O    33.0500  -20.9333
            37  C1a C    30.4208  -23.7333
            38  C1a C    35.6663  -21.8352
BOND        42
            1    20  15 1
            2     6   7 1
            3    16  21 1
            4    15  22 2
            5     2   1 1 #Up
            6    22  23 1
            7    23  11 1
            8    11  12 1 #Down
            9    21  24 2
            10    2   3 1
            11   24  25 1
            12   11  13 1 #Up
            13   25  26 1
            14    2   4 1
            15   26  27 1
            16   13  14 1
            17   27  28 1
            18    3   5 1
            19   28  29 2
            20    4   6 1
            21   29  30 1
            22    5   7 1
            23   30  31 1
            24   16  17 2
            25   24  32 1
            26    5   8 1 #Down
            27   26  33 2
            28   17  18 1
            29   28  34 1
            30   30   1 1 #Down
            31   18  25 2
            32   20  27 2
            33   22  29 1
            34    6   9 1 #Down
            35   19  35 2
            36   11  31 1
            37   18  19 1
            38   15  36 1
            39    7  10 1 #Down
            40   32  37 1
            41   19  20 1
            42   13  38 1


entry: C12431
name: --- - 13-Dihydrocarminomycin
formula: C26H29NO10
kcf:
ATOM        37
            1   O2a O    45.2083  -32.8167
            2   C1y C    44.8456  -33.5202
            3   C1x C    44.8456  -34.1143
            4   O2x O    44.3271  -33.2194
            5   C1y C    44.3271  -34.4152
            6   C1y C    43.8122  -33.5202
            7   C1y C    43.8122  -34.1143
            8   N1a N    44.3271  -35.0093
            9   C1a C    43.2973  -33.2194
            10  O1a O    43.3007  -34.4152
            11  C1z C    45.8583  -31.0875
            12  O1a O    46.3667  -31.3792
            13  C1c C    46.3667  -30.7875
            14  O1a O    46.3625  -30.2000
            15  C8y C    44.2902  -30.7804
            16  C8x C    41.6625  -31.0750
            17  C8x C    42.1917  -30.7750
            18  C8y C    42.7167  -31.0792
            19  C5x C    43.2417  -30.7792
            20  C8y C    43.7667  -31.0833
            21  C8x C    41.6649  -31.7750
            22  C8y C    44.8125  -31.0875
            23  C1x C    45.3375  -30.7833
            24  C8y C    42.1917  -32.0750
            25  C8y C    42.7125  -31.7792
            26  C5x C    43.2333  -32.0792
            27  C8y C    43.7667  -31.7792
            28  C8y C    44.2833  -32.0833
            29  C8y C    44.8083  -31.7833
            30  C1y C    45.3333  -32.0875
            31  C1x C    45.8583  -31.7875
            32  O1a O    42.1875  -32.6833
            33  O5x O    43.2292  -32.6875
            34  O1a O    44.2792  -32.6917
            35  O5x O    43.2434  -30.1875
            36  O1a O    44.2833  -30.1875
            37  C1a C    46.8996  -31.0893
BOND        41
            1    19  20 1
            2    20  15 1
            3     6   7 1
            4    16  21 1
            5    15  22 2
            6     2   1 1 #Up
            7    22  23 1
            8    23  11 1
            9    11  12 1 #Down
            10   21  24 2
            11    2   3 1
            12   24  25 1
            13   11  13 1 #Up
            14   25  26 1
            15    2   4 1
            16   26  27 1
            17   13  14 1
            18   27  28 1
            19    3   5 1
            20   28  29 2
            21    4   6 1
            22   29  30 1
            23    5   7 1
            24   30  31 1
            25   16  17 2
            26   24  32 1
            27    5   8 1 #Down
            28   26  33 2
            29   17  18 1
            30   28  34 1
            31   30   1 1 #Down
            32   18  25 2
            33   20  27 2
            34   22  29 1
            35    6   9 1 #Down
            36   19  35 2
            37   11  31 1
            38   18  19 1
            39   15  36 1
            40    7  10 1 #Down
            41   13  37 1


entry: C12432
name: --- - Carminomycin
formula: C26H27NO10
kcf:
ATOM        37
            1   O2a O    45.2083  -21.9625
            2   C1y C    44.8456  -22.6660
            3   C1x C    44.8456  -23.2602
            4   O2x O    44.3271  -22.3652
            5   C1y C    44.3271  -23.5611
            6   C1y C    43.8122  -22.6660
            7   C1y C    43.8122  -23.2602
            8   N1a N    44.3271  -24.1551
            9   C1a C    43.2973  -22.3652
            10  O1a O    43.3007  -23.5611
            11  C1z C    45.8583  -20.2333
            12  O1a O    46.3667  -20.5250
            13  C5a C    46.3667  -19.9333
            14  O5a O    46.3625  -19.3458
            15  C8y C    44.2902  -19.9262
            16  C8x C    41.6625  -20.2208
            17  C8x C    42.1917  -19.9208
            18  C8y C    42.7167  -20.2250
            19  C5x C    43.2417  -19.9250
            20  C8y C    43.7667  -20.2292
            21  C8x C    41.6649  -20.9208
            22  C8y C    44.8125  -20.2333
            23  C1x C    45.3375  -19.9292
            24  C8y C    42.1917  -21.2208
            25  C8y C    42.7125  -20.9250
            26  C5x C    43.2333  -21.2250
            27  C8y C    43.7667  -20.9250
            28  C8y C    44.2833  -21.2292
            29  C8y C    44.8083  -20.9292
            30  C1y C    45.3333  -21.2333
            31  C1x C    45.8583  -20.9333
            32  O1a O    42.1875  -21.8292
            33  O5x O    43.2292  -21.8333
            34  O1a O    44.2792  -21.8375
            35  O5x O    43.2434  -19.3333
            36  O1a O    44.2833  -19.3333
            37  C1a C    46.8996  -20.2352
BOND        41
            1    19  20 1
            2    20  15 1
            3     6   7 1
            4    16  21 1
            5    15  22 2
            6     2   1 1 #Up
            7    22  23 1
            8    23  11 1
            9    11  12 1 #Down
            10   21  24 2
            11    2   3 1
            12   24  25 1
            13   11  13 1 #Up
            14   25  26 1
            15    2   4 1
            16   26  27 1
            17   13  14 2
            18   27  28 1
            19    3   5 1
            20   28  29 2
            21    4   6 1
            22   29  30 1
            23    5   7 1
            24   30  31 1
            25   16  17 2
            26   24  32 1
            27    5   8 1 #Down
            28   26  33 2
            29   17  18 1
            30   28  34 1
            31   30   1 1 #Down
            32   18  25 2
            33   20  27 2
            34   22  29 1
            35    6   9 1 #Down
            36   19  35 2
            37   11  31 1
            38   18  19 1
            39   15  36 1
            40    7  10 1 #Down
            41   13  37 1


entry: C12433
name: --- - (13S)-13-Dihydrodaunorubicin
formula: C27H31NO10
kcf:
ATOM        38
            1   C8y C     6.0446   -6.7637
            2   C8y C     6.0592   -7.5903
            3   C8y C     5.3264   -6.3594
            4   C1x C     6.7560   -6.3310
            5   C1y C     6.7878   -7.9904
            6   C8y C     5.3437   -8.0014
            7   C8y C     4.6185   -6.7733
            8   O1a O     5.3237   -5.5534
            9   C1z C     7.4929   -6.7353
            10  C1x C     7.5102   -7.5764
            11  O2a O     6.7901   -9.0509
            12  C8y C     4.6295   -7.5972
            13  O1a O     5.3472   -8.8073
            14  C5x C     3.9106   -6.3690
            15  C1c C     7.8834   -6.0378
            16  O1a O     8.2878   -6.7278
            17  C1y C     6.0523  -10.0003
            18  C5x C     3.9176   -8.0014
            19  C8y C     3.2097   -6.7808
            20  O5x O     3.9071   -5.5672
            21  C1a C     8.6894   -6.0275
            22  O1a O     7.4758   -5.3471
            23  C1x C     6.0523  -10.7986
            24  O2x O     5.3547   -9.5912
            25  C8y C     3.2097   -7.5937
            26  O5x O     3.9099   -8.7997
            27  C8x C     2.5010   -6.3793
            28  C1y C     5.3547  -11.2036
            29  C1y C     4.6607  -10.0003
            30  C8y C     2.5010   -8.0014
            31  C8x C     1.8069   -6.7808
            32  C1y C     4.6607  -10.7986
            33  N1a N     5.3547  -12.0060
            34  C1a C     3.9665   -9.5912
            35  C8x C     1.8069   -7.5937
            36  O2a O     2.5017   -8.8073
            37  O1a O     3.9699  -11.2036
            38  C1a C     1.8076   -9.2006
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 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15    9  16 1 #Down
            16   17  11 1 #Up
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   15  22 1 #Up
            22   17  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 2
            26   19  27 2
            27   23  28 1
            28   24  29 1
            29   25  30 2
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Down
            33   29  34 1 #Down
            34   30  35 1
            35   30  36 1
            36   32  37 1 #Down
            37   36  38 1
            38    7  12 2
            39    9  10 1
            40   19  25 1
            41   29  32 1
            42   31  35 2


entry: C12434
name: --- - (S)-DNPA - 4-Dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho[2,3-c]pyran-3-acetic acid
formula: C16H14O5
kcf:
ATOM        21
            1   C8y C    13.4126  -31.3498
            2   C8y C    13.4093  -31.9670
            3   C5x C    13.9457  -31.0449
            4   C8y C    12.8811  -31.0364
            5   C2x C    13.9409  -32.2764
            6   C8x C    12.8739  -32.2704
            7   C2y C    14.4742  -31.3566
            8   O5x O    13.9454  -30.4216
            9   C8x C    12.3457  -31.3439
            10  O1a O    12.8801  -30.4127
            11  C2y C    14.4703  -31.9695
            12  C8x C    12.3424  -31.9612
            13  C2y C    15.0071  -31.0532
            14  C1x C    14.9968  -32.2735
            15  O2x O    15.5309  -31.3662
            16  C1a C    15.0068  -30.4299
            17  C1y C    15.5281  -31.9757
            18  C1b C    16.0613  -32.2820
            19  C6a C    16.5972  -31.9709
            20  O6a O    17.1305  -32.2772
            21  O6a O    16.5947  -31.3583
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 2
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   17  18 1 #Down
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    7  11 1
            22    9  12 1
            23   15  17 1


entry: C12435
name: --- - 5-Deoxodihydrokalafungin
formula: C16H16O5
kcf:
ATOM        21
            1   C8y C    13.4126  -37.7498
            2   C8y C    13.4093  -38.3670
            3   C5x C    13.9457  -37.4449
            4   C8y C    12.8811  -37.4364
            5   C1x C    13.9409  -38.6764
            6   C8x C    12.8739  -38.6704
            7   C2y C    14.4742  -37.7566
            8   O5x O    13.9454  -36.8216
            9   C8x C    12.3457  -37.7439
            10  O1a O    12.8801  -36.8127
            11  C2y C    14.4703  -38.3695
            12  C8x C    12.3424  -38.3612
            13  C1y C    15.0071  -37.4532
            14  C1x C    14.9968  -38.6735
            15  O2x O    15.5309  -37.7662
            16  C1a C    15.0068  -36.8299
            17  C1y C    15.5281  -38.3757
            18  C1b C    16.0613  -38.6820
            19  C6a C    16.5972  -38.3709
            20  O6a O    17.1305  -38.6772
            21  O6a O    16.5947  -37.7583
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1 #Up
            16   14  17 1
            17   17  18 1 #Down
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    7  11 2
            22    9  12 1
            23   15  17 1


entry: C12436
name: --- - Dihydrokalafungin
formula: C16H14O6
kcf:
ATOM        22
            1   C8y C    13.4126  -44.1456
            2   C8y C    13.4093  -44.7628
            3   C5x C    13.9457  -43.8449
            4   C8y C    12.8811  -43.8364
            5   C5x C    13.9409  -45.0764
            6   C8x C    12.8739  -45.0704
            7   C2y C    14.4742  -44.1524
            8   O5x O    13.9454  -43.2216
            9   C8x C    12.3457  -44.1397
            10  O1a O    12.8801  -43.2127
            11  C2y C    14.4703  -44.7653
            12  C8x C    12.3424  -44.7570
            13  C1y C    15.0071  -43.8532
            14  C1x C    14.9968  -45.0735
            15  O2x O    15.5309  -44.1620
            16  C1a C    15.0068  -43.2299
            17  C1y C    15.5281  -44.7715
            18  C1b C    16.0613  -45.0820
            19  C6a C    16.5972  -44.7667
            20  O6a O    17.1305  -45.0772
            21  O6a O    16.5947  -44.1541
            22  O5x O    13.9403  -45.6930
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1 #Up
            16   14  17 1
            17   17  18 1 #Down
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    7  11 2
            22    9  12 1
            23   15  17 1
            24    5  22 2


entry: C12437
name: --- - Medermycin
formula: C16H12O6
kcf:
ATOM        22
            1   C8y C    25.1751  -44.2748
            2   C8y C    25.1718  -44.8920
            3   C5x C    25.7082  -43.9741
            4   C8y C    24.6436  -43.9656
            5   C5x C    25.7034  -45.2055
            6   C8x C    24.6364  -45.1996
            7   C2y C    26.2367  -44.2816
            8   O5x O    25.7079  -43.3508
            9   C8x C    24.1082  -44.2689
            10  O1a O    24.6426  -43.3419
            11  C2y C    26.2328  -44.8945
            12  C8x C    24.1049  -44.8862
            13  C1y C    26.7696  -43.9824
            14  O2x O    27.2934  -44.2912
            15  C1a C    26.7693  -43.3591
            16  O5x O    25.7028  -45.8222
            17  C1y C    27.2906  -44.9007
            18  C1y C    26.7589  -45.2061
            19  O7x O    26.8850  -45.8062
            20  C7x C    27.4947  -45.8716
            21  C1x C    27.7454  -45.3120
            22  O7x O    27.7998  -46.4027
BOND        25
            1     4  10 1
            2     5  11 1
            3     6  12 2
            4     7  13 1
            5    11  18 1
            6    13  14 1
            7    13  15 1 #Up
            8     7  11 2
            9     9  12 1
            10   14  17 1
            11    5  16 2
            12    1   2 2
            13    1   3 1
            14    1   4 1
            15    2   5 1
            16    2   6 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  17 1
            22    3   7 1
            23   20  22 2
            24    3   8 2
            25    4   9 2


entry: C12438
name: --- - 2-Decarboxytetrangomycin
formula: C20H14O7
kcf:
ATOM        27
            1   C8y C    22.9917  -18.3583
            2   C8y C    22.2417  -18.7917
            3   C5x C    22.2421  -19.6659
            4   C1y C    22.9926  -20.0942
            5   C1z C    23.7468  -19.6650
            6   C1x C    23.7463  -18.7909
            7   C8y C    21.4875  -17.4875
            8   C8y C    21.4875  -18.3583
            9   C8x C    22.9935  -17.4875
            10  C8x C    22.2426  -17.0500
            11  C8x C    18.8708  -18.3708
            12  C8x C    19.5292  -18.7375
            13  C8y C    20.1792  -18.3667
            14  C5x C    20.8375  -18.7375
            15  C8x C    18.8732  -17.4958
            16  C8y C    19.5250  -17.1208
            17  C8y C    20.1792  -17.4875
            18  C5x C    20.8333  -17.1125
            19  O1a O    19.5167  -16.3625
            20  O5x O    20.8250  -16.3542
            21  O5x O    20.8403  -19.4917
            22  O5x O    21.4833  -20.0875
            23  O1a O    24.5000  -19.2250
            24  C1a C    24.5000  -20.0875
            25  C6a C    22.9931  -20.9642
            26  O6a O    22.2431  -21.4017
            27  O6a O    23.7477  -21.4009
BOND        30
            1    13  14 1
            2    14   8 1
            3     1   2 2
            4    11  15 2
            5     2   3 1
            6    15  16 1
            7     3   4 1
            8    16  17 2
            9     7   8 2
            10   17  18 1
            11   18   7 1
            12    8   2 1
            13   16  19 1
            14    1   9 1
            15   18  20 2
            16   13  17 1
            17    9  10 2
            18   14  21 2
            19   10   7 1
            20    3  22 2
            21    4   5 1
            22    5  23 1
            23    5   6 1
            24    5  24 1
            25   11  12 1
            26    4  25 1
            27    6   1 1
            28   25  26 2
            29   12  13 2
            30   25  27 1


entry: C12439
name: --- - Phenanthroviridone aglycon
formula: C18H11NO4
kcf:
ATOM        23
            1   C8y C    29.0417  -20.0292
            2   C8y C    28.4750  -20.3583
            3   C8y C    28.4755  -21.0159
            4   C8x C    29.0426  -21.3400
            5   C8y C    29.6093  -21.0150
            6   C8x C    29.6088  -20.3575
            7   C8y C    27.9083  -19.3750
            8   C8y C    27.9083  -20.0292
            9   C8x C    25.9458  -20.0375
            10  C8x C    26.4333  -20.3167
            11  C8y C    26.9250  -20.0333
            12  C5x C    27.4167  -20.3167
            13  C8x C    25.9482  -19.3833
            14  C8y C    26.4292  -19.1000
            15  C8y C    26.9250  -19.3792
            16  C5x C    27.4167  -19.0958
            17  O1a O    26.4250  -18.5292
            18  O5x O    27.4125  -18.5250
            19  O5x O    27.4195  -20.8792
            20  C1a C    30.1708  -21.3333
            21  O1a O    27.9042  -21.3333
            22  C8x C    29.0375  -19.4125
            23  N5x N    28.4424  -19.0678
BOND        26
            1    11  12 1
            2    12   8 1
            3     6   1 1
            4     9  13 2
            5    13  14 1
            6     1   2 2
            7    14  15 2
            8     7   8 2
            9    15  16 1
            10   16   7 1
            11    8   2 1
            12   14  17 1
            13    2   3 1
            14   16  18 2
            15   11  15 1
            16    3   4 2
            17   12  19 2
            18    9  10 1
            19    5  20 1
            20    4   5 1
            21    3  21 1
            22   10  11 2
            23    1  22 1
            24   22  23 2
            25    5   6 2
            26    7  23 1


entry: C12440
name: --- - Trachelanthamidine
formula: C8H15NO
kcf:
ATOM        10
            1   C1x C    -3.2591    1.6424
            2   C1x C    -3.7488    0.9818
            3   C1x C    -3.2720    0.3118
            4   C1y C    -2.4795    1.3806
            5   N1y N    -2.4913    0.5610
            6   C1x C    -1.7154    0.2965
            7   C1x C    -1.2243    0.9527
            8   C1y C    -1.6964    1.6227
            9   C1b C    -1.7042    2.4500
            10  O1a O    -0.9936    2.8692
BOND        11
            1     2   3 1
            2     3   5 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   4 1
            8     4   1 1
            9     8   9 1 #Down
            10    1   2 1
            11    9  10 1


entry: C12441
name: --- - 18-Carbamoyl-3,5,7,9,11,13,15,17-octaoxo-octadecanoyl-[acp]
formula: C19H20NO10SR
kcf:
ATOM        32
            1   S2a S    26.8665  -11.8026
            2   C1b C    24.4464  -11.8122
            3   C1b C     5.0705  -11.8623
            4   C5a C     6.2758  -11.1601
            5   C1b C     7.4905  -11.8528
            6   C5a C     8.6958  -11.1505
            7   O5a O     8.6917   -9.7459
            8   O5a O     6.2717   -9.7555
            9   C1b C     9.9105  -11.8434
            10  C5a C    11.1254  -11.1410
            11  C1b C    12.3401  -11.8434
            12  C5a C    13.5455  -11.1316
            13  C1b C    14.7506  -11.8339
            14  C5a C    15.9559  -11.1316
            15  C1b C    17.1802  -11.8243
            16  O5a O    11.1213   -9.7366
            17  O5a O    13.5414   -9.7366
            18  O5a O    15.9614   -9.7270
            19  C5a C    18.3855  -11.1221
            20  C1b C    19.6002  -11.8243
            21  C5a C    20.8056  -11.1125
            22  C1b C    22.0298  -11.8149
            23  C5a C    23.2349  -11.1125
            24  O5a O    18.3908   -9.7174
            25  O5a O    20.8108   -9.7174
            26  O5a O    23.2308   -9.7081
            27  C5a C    25.6456  -11.1032
            28  O5a O    25.6479   -9.6985
            29  C5a C     3.8596  -11.1697
            30  N1a N     2.6543  -11.8719
            31  O5a O     3.8539   -9.7746
            32  R   R    28.0849  -11.0937
BOND        31
            1    12  17 2
            2     9  10 1
            3    14  18 2
            4    15  19 1
            5    10  11 1
            6    19  20 1
            7     6   7 2
            8    20  21 1
            9    11  12 1
            10   21  22 1
            11    4   5 1
            12   22  23 1
            13   23   2 1
            14   12  13 1
            15   19  24 2
            16    4   8 2
            17   21  25 2
            18   13  14 1
            19   23  26 2
            20    3   4 1
            21    2  27 1
            22   27   1 1
            23   14  15 1
            24   27  28 2
            25    6   9 1
            26    3  29 1
            27   10  16 2
            28   29  30 1
            29    5   6 1
            30   29  31 2
            31    1  32 1


entry: C12442
name: --- - 18-Carbamoyl-9-hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp]
formula: C19H22NO10R
kcf:
ATOM        31
            1   R   R     5.7193   -2.0988
            2   C1b C     4.6568   -2.1030
            3   C1b C    -3.8500   -2.1250
            4   C5a C    -3.3208   -1.8167
            5   C1b C    -2.7875   -2.1208
            6   C5a C    -2.2583   -1.8125
            7   O5a O    -2.2601   -1.1958
            8   O5a O    -3.3226   -1.2000
            9   C1b C    -1.7250   -2.1167
            10  C5a C    -1.1917   -1.8083
            11  C1b C    -0.6583   -2.1167
            12  C5a C    -0.1292   -1.8042
            13  C1b C     0.4000   -2.1125
            14  C1c C     0.9292   -1.8042
            15  C1b C     1.4667   -2.1083
            16  O5a O    -1.1935   -1.1917
            17  O5a O    -0.1310   -1.1917
            18  O1a O     0.9315   -1.1875
            19  C5a C     1.9958   -1.8000
            20  C1b C     2.5292   -2.1083
            21  C5a C     3.0583   -1.7958
            22  C1b C     3.5958   -2.1042
            23  C5a C     4.1250   -1.7958
            24  O5a O     1.9982   -1.1833
            25  O5a O     3.0607   -1.1833
            26  O5a O     4.1232   -1.1792
            27  C5a C     5.1833   -1.7917
            28  O5a O     5.1844   -1.1750
            29  C5a C    -4.3817   -1.8209
            30  N1a N    -4.9109   -2.1292
            31  O5a O    -4.3841   -1.2084
BOND        30
            1    12  17 2
            2     9  10 1
            3    14  18 1
            4    15  19 1
            5    10  11 1
            6    19  20 1
            7     6   7 2
            8    20  21 1
            9    11  12 1
            10   21  22 1
            11    4   5 1
            12   22  23 1
            13   23   2 1
            14   12  13 1
            15   19  24 2
            16    4   8 2
            17   21  25 2
            18   13  14 1
            19   23  26 2
            20    3   4 1
            21    2  27 1
            22   27   1 1
            23   14  15 1
            24   27  28 2
            25    6   9 1
            26    3  29 1
            27   10  16 2
            28   29  30 1
            29    5   6 1
            30   29  31 2


entry: C12443
name: --- - dTDP-beta-L-daunosamine
formula: C16H27N3O13P2
kcf:
ATOM        34
            1   C1y C    10.9857   -5.6171
            2   N4y N    11.3822   -4.4999
            3   O2x O    10.3753   -5.1792
            4   C1x C    10.7546   -6.3344
            5   C8y C    10.7339   -4.1171
            6   C8x C    12.0408   -4.1171
            7   C1y C     9.7719   -5.6171
            8   C1y C     9.9995   -6.3344
            9   N4x N    10.7339   -3.3585
            10  O5x O    10.0822   -4.4895
            11  C8y C    12.0408   -3.3585
            12  C1b C     9.0581   -5.3826
            13  O1a O     9.5546   -6.9378
            14  C8y C    11.3822   -2.9826
            15  C1a C    12.6891   -2.9826
            16  O2b O     8.4995   -5.8792
            17  O5x O    11.3788   -2.2344
            18  P1b P     7.7477   -5.8792
            19  O2c O     6.9995   -5.8792
            20  O1c O     7.7512   -5.1275
            21  O3b O     7.7477   -6.6275
            22  P1b P     6.2477   -5.8792
            23  O2b O     5.5029   -5.8826
            24  O1c O     6.2477   -5.1275
            25  O3b O     6.2477   -6.6275
            26  C1y C     4.8546   -6.2585
            27  O2x O     4.1995   -5.8861
            28  C1x C     4.8546   -7.0068
            29  C1y C     3.5477   -6.2585
            30  C1y C     4.1995   -7.3861
            31  C1y C     3.5477   -7.0068
            32  C1a C     2.8995   -5.8826
            33  N1a N     4.1995   -8.1344
            34  O1a O     2.9064   -7.3861
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1 #Down
            33   31  34 1 #Down
            34    7   8 1
            35   11  14 1
            36   30  31 1


entry: C12444
name: --- - dTDP-beta-D-mycarose
formula: C17H28N2O14P2
kcf:
ATOM        35
            1   C1y C    24.0636  -17.9027
            2   N4y N    24.8532  -17.6441
            3   O2x O    23.4188  -17.4303
            4   C1x C    23.8188  -18.7130
            5   C8y C    25.4739  -18.1958
            6   C8x C    25.0257  -16.8337
            7   C1y C    22.7429  -17.9234
            8   C1y C    22.9912  -18.7130
            9   N4x N    26.2670  -17.9337
            10  O5x O    25.3119  -19.0027
            11  C8y C    25.8084  -16.5717
            12  C1b C    21.9567  -17.6682
            13  O1a O    22.5015  -19.3751
            14  C8y C    26.4360  -17.1234
            15  O2b O    21.3429  -18.2199
            16  O5x O    27.2222  -16.8648
            17  P1b P    20.5188  -18.2199
            18  O2c O    19.6946  -18.2199
            19  O1c O    20.5153  -19.0441
            20  O3b O    20.5153  -17.3958
            21  P1b P    18.8670  -18.2199
            22  O2b O    18.0429  -18.2199
            23  O1c O    18.8636  -19.0441
            24  O3b O    18.8636  -17.3958
            25  C1y C    17.3429  -18.6234
            26  C1x C    17.3360  -19.4372
            27  O2x O    16.6429  -18.2165
            28  C1z C    16.6291  -19.8406
            29  C1y C    15.9360  -18.6130
            30  C1y C    15.9291  -19.4268
            31  C1a C    15.2394  -18.2096
            32  O1a O    15.2119  -19.8303
            33  C1a C    25.9666  -15.7583
            34  O1a O    17.0333  -20.5416
            35  C1a C    16.2208  -20.5375
BOND        37
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     5  10 2
            8     6  11 2
            9     7  12 1 #Up
            10    8  13 1 #Down
            11    9  14 1
            12   11  33 1
            13   12  15 1
            14   14  16 2
            15   15  17 1
            16   17  18 1
            17   17  19 1
            18   17  20 2
            19   18  21 1
            20   21  22 1
            21   21  23 1
            22   21  24 2
            23   25  22 1 #Up
            24   25  26 1
            25   25  27 1
            26   26  28 1
            27   27  29 1
            28   28  30 1
            29   29  31 1 #Up
            30   30  32 1 #Down
            31    7   8 1
            32   11  14 1
            33   29  30 1
            34    1   2 1 #Up
            35   28  34 1 #Down
            36    1   3 1
            37   28  35 1 #Up


entry: C12445
name: --- - dTDP-beta-D-olivose
formula: C16H26N2O14P2
kcf:
ATOM        34
            1   C1y C     6.4720  -11.4402
            2   N4y N     7.2616  -11.1816
            3   O2x O     5.8272  -10.9678
            4   C1x C     6.2272  -12.2505
            5   C8y C     7.8823  -11.7333
            6   C8x C     7.4341  -10.3712
            7   C1y C     5.1513  -11.4609
            8   C1y C     5.3996  -12.2505
            9   N4x N     8.6754  -11.4712
            10  O5x O     7.7203  -12.5402
            11  C8y C     8.2168  -10.1092
            12  C1b C     4.3651  -11.2057
            13  O1a O     4.9099  -12.9126
            14  C8y C     8.8444  -10.6609
            15  O2b O     3.7513  -11.7574
            16  O5x O     9.6306  -10.4023
            17  P1b P     2.9272  -11.7574
            18  O2c O     2.1030  -11.7574
            19  O1c O     2.9237  -12.5816
            20  O3b O     2.9237  -10.9333
            21  P1b P     1.2754  -11.7574
            22  O2b O     0.4513  -11.7574
            23  O1c O     1.2720  -12.5816
            24  O3b O     1.2720  -10.9333
            25  C1y C    -0.2487  -12.1609
            26  C1x C    -0.2556  -12.9747
            27  O2x O    -0.9487  -11.7540
            28  C1y C    -0.9625  -13.3781
            29  C1y C    -1.6556  -12.1505
            30  C1y C    -1.6625  -12.9643
            31  C1a C    -2.3522  -11.7471
            32  O1a O    -2.3797  -13.3678
            33  C1a C     8.3750   -9.2958
            34  O1a O    -0.9689  -14.2031
BOND        36
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     5  10 2
            8     6  11 2
            9     7  12 1 #Up
            10    8  13 1 #Down
            11    9  14 1
            12   11  33 1
            13   12  15 1
            14   14  16 2
            15   15  17 1
            16   17  18 1
            17   17  19 1
            18   17  20 2
            19   18  21 1
            20   21  22 1
            21   21  23 1
            22   21  24 2
            23   25  22 1 #Up
            24   25  26 1
            25   25  27 1
            26   26  28 1
            27   27  29 1
            28   28  30 1
            29   29  31 1 #Up
            30   30  32 1 #Down
            31    7   8 1
            32   11  14 1
            33   29  30 1
            34    1   2 1 #Up
            35    1   3 1
            36   28  34 1 #Up


entry: C12446
name: --- - dTDP-beta-D-oliose
formula: C16H26N2O14P2
kcf:
ATOM        34
            1   C1y C     6.8886  -19.3611
            2   N4y N     7.6782  -19.1025
            3   O2x O     6.2438  -18.8887
            4   C1x C     6.6438  -20.1714
            5   C8y C     8.2989  -19.6542
            6   C8x C     7.8507  -18.2921
            7   C1y C     5.5679  -19.3818
            8   C1y C     5.8162  -20.1714
            9   N4x N     9.0920  -19.3921
            10  O5x O     8.1369  -20.4611
            11  C8y C     8.6334  -18.0301
            12  C1b C     4.7817  -19.1266
            13  O1a O     5.3265  -20.8335
            14  C8y C     9.2610  -18.5818
            15  O2b O     4.1679  -19.6783
            16  O5x O    10.0472  -18.3232
            17  P1b P     3.3438  -19.6783
            18  O2c O     2.5196  -19.6783
            19  O1c O     3.3403  -20.5025
            20  O3b O     3.3403  -18.8542
            21  P1b P     1.6920  -19.6783
            22  O2b O     0.8679  -19.6783
            23  O1c O     1.6886  -20.5025
            24  O3b O     1.6886  -18.8542
            25  C1y C     0.1679  -20.0818
            26  C1x C     0.1610  -20.8956
            27  O2x O    -0.5321  -19.6749
            28  C1y C    -0.5459  -21.2990
            29  C1y C    -1.2390  -20.0714
            30  C1y C    -1.2459  -20.8852
            31  C1a C    -1.9356  -19.6680
            32  O1a O    -1.9631  -21.2887
            33  C1a C     8.7916  -17.2167
            34  O1a O    -0.5522  -22.1239
BOND        36
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     5  10 2
            8     6  11 2
            9     7  12 1 #Up
            10    8  13 1 #Down
            11    9  14 1
            12   11  33 1
            13   12  15 1
            14   14  16 2
            15   15  17 1
            16   17  18 1
            17   17  19 1
            18   17  20 2
            19   18  21 1
            20   21  22 1
            21   21  23 1
            22   21  24 2
            23   25  22 1 #Up
            24   25  26 1
            25   25  27 1
            26   26  28 1
            27   27  29 1
            28   28  30 1
            29   29  31 1 #Up
            30   30  32 1 #Up
            31    7   8 1
            32   11  14 1
            33   29  30 1
            34    1   2 1 #Up
            35    1   3 1
            36   28  34 1 #Up


entry: C12447
name: --- - dTDP-beta-L-rhodinose
formula: C16H26N2O13P2
kcf:
ATOM        33
            1   C1y C    12.1357   -0.9838
            2   N4y N    12.5322    0.1334
            3   O2x O    11.5253   -0.5459
            4   C1x C    11.9046   -1.7011
            5   C8y C    11.8839    0.5162
            6   C8x C    13.1908    0.5162
            7   C1y C    10.9219   -0.9838
            8   C1y C    11.1495   -1.7011
            9   N4x N    11.8839    1.2748
            10  O5x O    11.2322    0.1438
            11  C8y C    13.1908    1.2748
            12  C1b C    10.2081   -0.7493
            13  O1a O    10.7046   -2.3045
            14  C8y C    12.5322    1.6507
            15  C1a C    13.8391    1.6507
            16  O2b O     9.6495   -1.2459
            17  O5x O    12.5288    2.3989
            18  P1b P     8.8977   -1.2459
            19  O2c O     8.1495   -1.2459
            20  O1c O     8.9012   -0.4942
            21  O3b O     8.8977   -1.9942
            22  P1b P     7.3977   -1.2459
            23  O2b O     6.6529   -1.2493
            24  O1c O     7.3977   -0.4942
            25  O3b O     7.3977   -1.9942
            26  C1y C     6.0046   -1.6252
            27  O2x O     5.3495   -1.2528
            28  C1x C     6.0046   -2.3735
            29  C1y C     4.6977   -1.6252
            30  C1x C     5.3495   -2.7528
            31  C1y C     4.6977   -2.3735
            32  C1a C     4.0495   -1.2493
            33  O1a O     4.0564   -2.7528
BOND        35
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   31  33 1 #Down
            33    7   8 1
            34   11  14 1
            35   30  31 1


entry: C12448
name: --- - Ecgonine methyl ester
formula: C10H17NO3
kcf:
ATOM        14
            1   C1x C     6.2723  -10.6851
            2   C1y C     5.4502  -10.1036
            3   C1y C     5.4054  -10.6851
            4   N1y N     4.9726   -9.5827
            5   C1x C     4.8679  -10.4419
            6   C1x C     4.5666  -11.0642
            7   C1a C     4.9667   -8.7709
            8   C1y C     6.2723  -10.1036
            9   C1y C     6.8271  -10.9569
            10  O1a O     7.6459  -10.8792
            11  C7a C     6.6458   -9.3917
            12  O7a O     7.4500   -9.3667
            13  O7a O     6.2417   -8.6875
            14  C1a C     7.8845  -10.0680
BOND        15
            1     3   4 1
            2     5   6 1
            3     4   7 1
            4     9   1 1
            5     8   2 1
            6     8   9 1
            7     1   3 1
            8     9  10 1 #Up
            9     2   4 1
            10    8  11 1 #Up
            11    2   5 1
            12   11  12 1
            13    3   6 1
            14   11  13 2
            15   12  14 1


entry: C12449
name: --- - Pseudoecgonine
formula: C9H15NO3
kcf:
ATOM        13
            1   C1x C     6.2723  -10.6851
            2   C1y C     5.4502  -10.1036
            3   C1y C     5.4054  -10.6851
            4   N1y N     4.9726   -9.5827
            5   C1x C     4.8679  -10.4419
            6   C1x C     4.5666  -11.0642
            7   C1a C     4.9667   -8.7709
            8   C1y C     6.2723  -10.1036
            9   C1y C     6.8271  -10.9569
            10  O1a O     7.6459  -10.8792
            11  C6a C     6.6458   -9.3917
            12  O6a O     7.4500   -9.3667
            13  O6a O     6.2417   -8.6875
BOND        14
            1     3   4 1
            2     5   6 1
            3     4   7 1
            4     9   1 1
            5     8   2 1
            6     8   9 1
            7     1   3 1
            8     9  10 1 #Up
            9     2   4 1
            10    8  11 1 #Down
            11    2   5 1
            12   11  12 1
            13    3   6 1
            14   11  13 2


entry: C12450
name: --- - Pseudoecgonyl-CoA
formula: C30H49N8O18P3S
kcf:
ATOM        60
            1   C1x C    -2.2212  -11.8400
            2   C1y C    -3.0433  -11.2585
            3   C1y C    -3.0881  -11.8400
            4   N1y N    -3.5209  -10.7376
            5   C1x C    -3.6256  -11.5968
            6   C1x C    -3.9269  -12.2191
            7   C1a C    -3.5268   -9.9258
            8   C1y C    -2.2212  -11.2585
            9   C1y C    -1.6664  -12.1118
            10  O1a O    -0.8476  -12.0341
            11  C5a C    -1.8477  -10.5466
            12  S2a S    -1.0435  -10.5216
            13  O5a O    -2.2518   -9.8424
            14  N4y N     3.0668   -5.8491
            15  C1y C     3.3772   -7.1526
            16  C8y C     4.3772   -5.8491
            17  C8x C     3.0634   -5.0940
            18  O2x O     3.9978   -6.7043
            19  C1y C     3.6047   -7.8595
            20  C8y C     4.3772   -5.0940
            21  N5x N     5.0358   -6.2353
            22  N5x N     3.7185   -4.7112
            23  C1y C     4.6082   -7.1422
            24  C1y C     4.3703   -7.8595
            25  O1a O     3.1634   -8.4629
            26  C8y C     5.0358   -4.7181
            27  C8x C     5.6841   -5.8491
            28  C1b C     5.3082   -6.9215
            29  O2b O     4.7530   -8.3974
            30  N5x N     5.6841   -5.0940
            31  N1a N     5.0358   -3.9669
            32  O2b O     6.3358   -7.4078
            33  P1b P     5.5496   -8.3905
            34  P1b P     7.5323   -7.4215
            35  O1c O     5.5361   -7.6767
            36  O1c O     6.2840   -8.4078
            37  O3b O     5.5565   -9.1457
            38  O2c O     7.5323   -9.0078
            39  O1c O     7.5254   -6.6629
            40  O3b O     8.2841   -7.4078
            41  P1b P     7.5289  -10.5388
            42  O2b O     6.7461  -10.5216
            43  O1c O     7.5392  -11.4250
            44  O3b O     8.2806  -10.5250
            45  C1b C     6.1013  -10.1491
            46  C1d C     5.4496  -10.5216
            47  C1c C     4.8013  -10.1491
            48  C1a C     5.4599  -11.1905
            49  C1a C     5.4668   -9.7491
            50  C5a C     4.1496  -10.5216
            51  O1a O     4.8013   -9.3974
            52  N1b N     3.5013  -10.1491
            53  O5a O     4.1496  -11.2733
            54  C1b C     2.8530  -10.5216
            55  C1b C     2.2013  -10.1491
            56  C5a C     1.5530  -10.5216
            57  N1b N     0.9047  -10.1491
            58  O5a O     1.5530  -11.2733
            59  C1b C     0.2530  -10.5216
            60  C1b C    -0.3953  -10.1457
BOND        64
            1     5   6 1
            2     4   7 1
            3     9   1 1
            4     8   2 1
            5     8   9 1
            6     1   3 1
            7     9  10 1 #Up
            8     2   4 1
            9     8  11 1 #Down
            10    2   5 1
            11   11  12 1
            12    3   6 1
            13   11  13 2
            14    3   4 1
            15   15  14 1 #Down
            16   14  16 1
            17   14  17 1
            18   15  18 1
            19   15  19 1
            20   16  20 2
            21   16  21 1
            22   17  22 2
            23   18  23 1
            24   19  24 1
            25   19  25 1 #Up
            26   20  26 1
            27   21  27 2
            28   23  28 1 #Down
            29   24  29 1 #Up
            30   26  30 2
            31   26  31 1
            32   28  32 1
            33   29  33 1
            34   32  34 1
            35   33  35 1
            36   33  36 1
            37   33  37 2
            38   34  38 1
            39   34  39 1
            40   34  40 2
            41   38  41 1
            42   41  42 1
            43   41  43 1
            44   41  44 2
            45   42  45 1
            46   45  46 1
            47   46  47 1
            48   46  48 1
            49   46  49 1
            50   47  50 1
            51   47  51 1
            52   50  52 1
            53   50  53 2
            54   52  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   56  58 2
            59   57  59 1
            60   59  60 1
            61   60  12 1
            62   20  22 1
            63   23  24 1
            64   27  30 1


entry: C12451
name: --- - Fridamycin E
formula: C19H16O7
kcf:
ATOM        26
            1   C8x C     9.3322   -8.0115
            2   C8x C     9.3322   -9.4130
            3   C8x C    10.5489  -10.1138
            4   C8y C    10.5489   -7.3107
            5   C8y C    11.7584   -8.0115
            6   C8y C    11.7525   -9.4130
            7   C5x C    12.9632  -10.1191
            8   C5x C    12.9751   -7.3160
            9   C8y C    14.1859   -8.0219
            10  C8y C    14.1733   -9.4198
            11  C8y C    15.3774  -10.1296
            12  C8y C    16.5945   -9.4417
            13  C8x C    16.6070   -8.0438
            14  C8x C    15.4027   -7.3340
            15  O5x O    12.9811   -5.9145
            16  O5x O    12.9605  -11.5206
            17  O1a O    10.5506   -5.9092
            18  O1a O    15.3649  -11.5311
            19  C1b C    17.7979  -10.1422
            20  C1d C    17.7931  -11.5437
            21  C1a C    19.0044  -12.2487
            22  C1b C    16.5770  -12.2402
            23  C6a C    16.5663  -13.6388
            24  O6a O    17.7748  -14.3488
            25  O6a O    15.3474  -14.3304
            26  O1a O    19.0013  -10.8288
BOND        28
            1    10  11 1
            2    11  12 2
            3    12  13 1
            4    13  14 2
            5    14   9 1
            6     5   6 1
            7     8  15 2
            8     6   7 1
            9     7  16 2
            10    7  10 1
            11    4  17 1
            12    9   8 1
            13   11  18 1
            14    8   5 1
            15   12  19 1
            16    5   4 2
            17   19  20 1
            18    4   1 1
            19   20  21 1 #Down
            20   20  22 1
            21    1   2 2
            22   22  23 1
            23    2   3 1
            24   23  24 1
            25    3   6 2
            26   23  25 2
            27    9  10 2
            28   20  26 1 #Up


entry: C12452
name: --- - Acetyltropine - 3-Acetyltropine
formula: C10H17NO2
kcf:
ATOM        13
            1   C1x C    -0.5920  -23.9025
            2   C1y C    -1.4141  -23.3210
            3   C1y C    -1.4589  -23.9025
            4   N1y N    -1.8917  -22.8001
            5   C1x C    -1.9964  -23.6593
            6   C1x C    -2.2977  -24.2816
            7   C1a C    -1.8976  -21.9883
            8   C1x C    -0.5920  -23.3210
            9   C1y C    -0.0372  -24.1743
            10  O7a O     0.5458  -24.7542
            11  C7a C     1.3708  -24.7542
            12  O7a O     1.7833  -25.4686
            13  C1a C     1.7833  -24.0397
BOND        14
            1     8   2 1
            2     8   9 1
            3     1   3 1
            4     2   4 1
            5     2   5 1
            6     3   6 1
            7     3   4 1
            8     9  10 1 #Down
            9     5   6 1
            10   10  11 1
            11    4   7 1
            12   11  12 2
            13    9   1 1
            14   11  13 1


entry: C12453
name: --- - Acetylpseudotropine
formula: C10H17NO2
kcf:
ATOM        13
            1   C7a C     4.1917  -15.8520
            2   C1a C     5.0167  -15.8520
            3   O7a O     3.7792  -15.1375
            4   O7a O     3.7792  -16.5664
            5   C1x C     2.4288  -15.0858
            6   C1y C     1.6067  -14.5043
            7   C1y C     1.5619  -15.0858
            8   N1y N     1.1291  -13.9834
            9   C1x C     1.0244  -14.8426
            10  C1x C     0.7231  -15.4649
            11  C1a C     1.1232  -13.1716
            12  C1x C     2.4288  -14.5043
            13  C1y C     2.9836  -15.3576
BOND        14
            1     1   3 1
            2     1   2 1
            3     1   4 2
            4    12   6 1
            5    12  13 1
            6     5   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 1
            10    7   8 1
            11    9  10 1
            12    8  11 1
            13   13   5 1
            14   13   3 1 #Up


entry: C12454
name: --- - Anatalline
formula: C15H17N3
kcf:
ATOM        18
            1   C1x C     3.8917  -11.7208
            2   C1y C     3.8917  -12.5458
            3   N1x N     4.6079  -12.9583
            4   C1x C     5.3199  -12.5458
            5   C1x C     5.3199  -11.7208
            6   C1y C     4.6079  -11.3083
            7   C8y C     3.1774  -12.9587
            8   C8x C     2.4644  -12.5445
            9   C8x C     1.7501  -12.9574
            10  C8x C     1.7506  -13.7824
            11  N5x N     2.4653  -14.1945
            12  C8x C     3.1795  -13.7816
            13  C8y C     4.6000  -10.4833
            14  C8x C     5.3105  -10.0640
            15  N5x N     5.3027   -9.2390
            16  C8x C     4.5843   -8.8333
            17  C8x C     3.8738   -9.2526
            18  C8x C     3.8816  -10.0776
BOND        20
            1     4   5 1
            2     5   6 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12   7 1
            9     6   1 1
            10    6  13 1
            11    2   7 1
            12    1   2 1
            13    2   3 1
            14    3   4 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  13 1


entry: C12455
name: --- - 5-Aminopentanal
formula: C5H11NO
kcf:
ATOM        7
            1   O4a O     1.8000   -0.4625
            2   C4a C     1.8042   -1.2875
            3   C1b C     1.0917   -1.7000
            4   C1b C     0.3792   -1.2917
            5   C1b C    -0.3333   -1.7042
            6   C1b C    -1.0458   -1.2958
            7   N1a N    -1.7583   -1.7083
BOND        6
            1     3   4 1
            2     4   5 1
            3     2   3 1
            4     5   6 1
            5     1   2 2
            6     6   7 1


entry: C12456
name: --- - 3-Dimethylallyl-4-hydroxyphenylpyruvate
formula: C14H16O4
kcf:
ATOM        18
            1   C8y C    24.9759  -16.0142
            2   C8x C    24.9793  -16.8451
            3   C8x C    25.6915  -15.6001
            4   C8y C    25.6949  -17.2585
            5   C8x C    26.4099  -16.0108
            6   C8y C    26.4134  -16.8417
            7   C1b C    25.6949  -18.0852
            8   O1a O    27.1283  -17.2474
            9   C2b C    26.4134  -18.5027
            10  C2c C    26.4134  -19.3302
            11  C1a C    27.1283  -19.7435
            12  C1a C    25.6949  -19.7435
            13  O6a O    22.1125  -16.0208
            14  C6a C    22.8291  -15.6042
            15  C5a C    23.5458  -16.0167
            16  C1b C    24.2625  -15.6000
            17  O6a O    22.8273  -14.7750
            18  O5a O    23.5476  -16.8458
BOND        18
            1     4   7 1
            2     6   8 1
            3     7   9 1
            4     9  10 2
            5    10  11 1
            6    10  12 1
            7     5   6 2
            8     1   2 1
            9     1   3 2
            10    2   4 2
            11    3   5 1
            12    4   6 1
            13   15  16 1
            14   16   1 1
            15   13  14 1
            16   14  15 1
            17   14  17 2
            18   15  18 2


entry: C12457
name: --- - 3-Dimethylallyl-4-hydroxymandelic acid
formula: C13H16O4
kcf:
ATOM        17
            1   C8y C    20.9717  -13.4684
            2   C8x C    20.9751  -14.2992
            3   C8x C    21.6874  -13.0543
            4   C8y C    21.6908  -14.7126
            5   C8x C    22.4057  -13.4650
            6   C8y C    22.4092  -14.2958
            7   C1b C    21.6908  -15.5393
            8   O1a O    23.1241  -14.7016
            9   C2b C    22.4092  -15.9569
            10  C2c C    22.4092  -16.7844
            11  C1a C    23.1241  -17.1977
            12  C1a C    21.6908  -17.1977
            13  O6a O    18.8209  -13.0584
            14  C6a C    19.5375  -13.4709
            15  C1c C    20.2542  -13.0542
            16  O6a O    19.5393  -14.3000
            17  O1a O    20.2524  -12.2250
BOND        17
            1     4   6 1
            2     4   7 1
            3     6   8 1
            4     7   9 1
            5     9  10 2
            6    10  11 1
            7    10  12 1
            8     5   6 2
            9     1   2 1
            10    1   3 2
            11    2   4 2
            12    3   5 1
            13   15   1 1
            14   13  14 1
            15   14  16 2
            16   14  15 1
            17   15  17 1


entry: C12458
name: --- - 3-Dimethylallyl-4-hydroxybenzoate
formula: C12H14O3
kcf:
ATOM        15
            1   C6a C    23.4651  -16.4842
            2   C8y C    24.1801  -16.9017
            3   O6a O    23.4651  -15.6568
            4   C8x C    24.1835  -17.7326
            5   C8x C    24.8957  -16.4876
            6   C8y C    24.8991  -18.1460
            7   C8x C    25.6141  -16.8983
            8   C8y C    25.6176  -17.7292
            9   C1b C    24.8991  -18.9727
            10  O1a O    26.3324  -18.1349
            11  C2b C    25.6176  -19.3902
            12  C2c C    25.6176  -20.2177
            13  C1a C    26.3324  -20.6310
            14  C1a C    24.8991  -20.6310
            15  O6a O    22.7379  -16.9046
BOND        15
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 2
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 2
            12   12  13 1
            13   12  14 1
            14    7   8 2
            15    1  15 1


entry: C12459
name: --- - 3-Dimethylallyl-4-hydroxybenzaldehyde
formula: C12H14O2
kcf:
ATOM        14
            1   C4a C     6.3068   -3.7759
            2   C8y C     7.0217   -4.1934
            3   O4a O     6.3068   -2.9484
            4   C8x C     7.0251   -5.0242
            5   C8x C     7.7374   -3.7793
            6   C8y C     7.7408   -5.4376
            7   C8x C     8.4557   -4.1900
            8   C8y C     8.4592   -5.0208
            9   C1b C     7.7408   -6.2643
            10  O1a O     9.1741   -5.4266
            11  C2b C     8.4592   -6.6819
            12  C2c C     8.4592   -7.5094
            13  C1a C     9.1741   -7.9227
            14  C1a C     7.7408   -7.9227
BOND        14
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 2
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 2
            12   12  13 1
            13   12  14 1
            14    7   8 2


entry: C12460
name: --- - 3-Dimethylallyl-beta-hydroxy-L-tyrosyl-[pcp]
formula: C14H18NO3SR
kcf:
ATOM        20
            1   C8y C    25.2134  -16.0142
            2   C8x C    25.2168  -16.8451
            3   C8x C    25.9290  -15.6001
            4   C8y C    25.9324  -17.2585
            5   C8x C    26.6474  -16.0108
            6   C8y C    26.6509  -16.8417
            7   C1b C    25.9324  -18.0852
            8   O1a O    27.3658  -17.2474
            9   C2b C    26.6509  -18.5027
            10  C2c C    26.6509  -19.3302
            11  C1a C    27.3658  -19.7435
            12  C1a C    25.9324  -19.7435
            13  S2a S    22.3458  -16.0208
            14  C5a C    23.0625  -15.6041
            15  C1c C    23.7792  -16.0166
            16  C1c C    24.4958  -15.6000
            17  O1a O    24.4940  -14.7708
            18  O5a O    23.0607  -14.7750
            19  N1a N    23.7810  -16.8458
            20  R   R    21.5208  -16.0166
BOND        20
            1     7   9 1
            2     9  10 2
            3    10  11 1
            4    10  12 1
            5     5   6 2
            6     1   2 1
            7     1   3 2
            8     2   4 2
            9     3   5 1
            10    4   6 1
            11    4   7 1
            12    6   8 1
            13   14  15 1
            14   13  14 1
            15   16  17 1
            16   15  16 1
            17   14  18 2
            18   15  19 1 #Down
            19   16   1 1
            20   13  20 1


entry: C12461
name: --- - L-Tyrosyl-[pcp]
formula: C9H10NO2SR
kcf:
ATOM        14
            1   C1c C    23.9344  -10.2115
            2   C5a C    23.1488   -9.9329
            3   C1b C    24.7147   -9.7966
            4   N1a N    23.9344  -11.0315
            5   S2a S    22.4772  -10.4115
            6   O5a O    23.1316   -9.1777
            7   C8y C    25.4270  -10.2089
            8   C8x C    25.4270  -11.0392
            9   C8x C    26.1470   -9.7924
            10  C8x C    26.1470  -11.4565
            11  C8x C    26.8704  -10.2089
            12  C8y C    26.8704  -11.0392
            13  O1a O    27.5835  -11.4530
            14  R   R    21.6542  -10.4083
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   11  12 2
            14    5  14 1


entry: C12462
name: --- - beta-Hydroxy-L-tyrosyl-[pcp]
formula: C9H10NO3SR
kcf:
ATOM        15
            1   S2a S    14.6917   -8.4500
            2   C5a C    15.4083   -8.0333
            3   C1c C    16.1250   -8.4458
            4   C1c C    16.8417   -8.0292
            5   C8y C    17.5583   -8.4417
            6   C8x C    17.5610   -9.2670
            7   C8x C    18.2776   -9.6754
            8   C8y C    18.9917   -9.2625
            9   C8x C    18.9890   -8.4371
            10  C8x C    18.2724   -8.0246
            11  O1a O    19.7116   -9.6727
            12  O1a O    16.8399   -7.2000
            13  O5a O    15.4065   -7.2042
            14  N1a N    16.1268   -9.2750
            15  R   R    13.8625   -8.4458
BOND        15
            1     5   6 2
            2     6   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10   5 1
            7     2   3 1
            8     8  11 1
            9     1   2 1
            10    4  12 1
            11    3   4 1
            12    2  13 2
            13    3  14 1 #Down
            14    4   5 1
            15    1  15 1


entry: C12463
name: --- - beta-Keto-L-tyrosyl-[pcp]
formula: C9H8NO3SR
kcf:
ATOM        15
            1   S2a S    16.8833  -17.0792
            2   C5a C    17.6000  -16.6625
            3   C1c C    18.3167  -17.0750
            4   C5a C    19.0333  -16.6583
            5   C8y C    19.7500  -17.0708
            6   C8x C    19.7526  -17.8962
            7   C8x C    20.4693  -18.3045
            8   C8y C    21.1833  -17.8917
            9   C8x C    21.1807  -17.0663
            10  C8x C    20.4640  -16.6538
            11  O1a O    21.9033  -18.3019
            12  O5a O    19.0315  -15.8292
            13  O5a O    17.5982  -15.8333
            14  N1a N    18.3185  -17.9042
            15  R   R    16.0583  -17.0750
BOND        15
            1     5   6 2
            2     6   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10   5 1
            7     2   3 1
            8     8  11 1
            9     1   2 1
            10    4  12 2
            11    3   4 1
            12    2  13 2
            13    3  14 1 #Down
            14    4   5 1
            15    1  15 1


entry: C12464
name: --- - 3-Methyl-beta-keto-L-tyrosyl-[pcp]
formula: C10H10NO3SR
kcf:
ATOM        16
            1   S2a S    14.1917   -8.7208
            2   C5a C    14.9083   -8.3042
            3   C1c C    15.6250   -8.7167
            4   C5a C    16.3417   -8.3000
            5   C8y C    17.0583   -8.7125
            6   C8x C    17.0610   -9.5379
            7   C8y C    17.7776   -9.9462
            8   C8y C    18.4917   -9.5333
            9   C8x C    18.4890   -8.7080
            10  C8x C    17.7724   -8.2955
            11  O1a O    19.2116   -9.9435
            12  O5a O    16.3399   -7.4708
            13  O5a O    14.9065   -7.4750
            14  N1a N    15.6268   -9.5458
            15  R   R    13.3625   -8.7167
            16  C1a C    17.7803  -10.7754
BOND        16
            1     6   7 1
            2     7   8 2
            3     8   9 1
            4     9  10 2
            5    10   5 1
            6     2   3 1
            7     8  11 1
            8     1   2 1
            9     4  12 2
            10    3   4 1
            11    2  13 2
            12    3  14 1 #Down
            13    4   5 1
            14    1  15 1
            15    5   6 2
            16    7  16 1


entry: C12465
name: --- - 2-Hydroxy-3-methyl-beta-keto-L-tyrosyl-[pcp]
formula: C10H10NO4SR
kcf:
ATOM        17
            1   S2a S    20.6375  -12.6042
            2   C5a C    21.3458  -12.1917
            3   C1c C    22.0500  -12.6000
            4   C5a C    22.7542  -12.1875
            5   C8y C    23.4625  -12.5958
            6   C8y C    23.4651  -13.4087
            7   C8y C    24.1693  -13.8129
            8   C8y C    24.8750  -13.4042
            9   C8x C    24.8724  -12.5913
            10  C8x C    24.1640  -12.1830
            11  O1a O    25.5825  -13.8102
            12  O5a O    22.7524  -11.3708
            13  O5a O    21.3440  -11.3750
            14  N1a N    22.0518  -13.4167
            15  R   R    19.8208  -12.6000
            16  C1a C    24.1719  -14.6295
            17  O1a O    22.7520  -14.1110
BOND        17
            1     7   8 2
            2     8   9 1
            3     9  10 2
            4    10   5 1
            5     2   3 1
            6     8  11 1
            7     1   2 1
            8     4  12 2
            9     3   4 1
            10    2  13 2
            11    3  14 1 #Down
            12    4   5 1
            13    1  15 1
            14    5   6 2
            15    7  16 1
            16    6   7 1
            17    6  17 1


entry: C12466
name: --- - 3-Amino-4,7-dihydroxy-8-methylcoumarin
formula: C10H9NO4
kcf:
ATOM        15
            1   C8y C    31.7693  -44.5296
            2   C8y C    31.7693  -43.7126
            3   C8y C    32.4745  -44.9346
            4   O7x O    31.0565  -44.9449
            5   C8y C    31.0530  -43.3042
            6   C8x C    32.4745  -43.3008
            7   C8y C    33.1762  -44.5296
            8   C1a C    32.4779  -45.7413
            9   C8y C    30.3444  -44.5365
            10  C8y C    30.3375  -43.7092
            11  O1a O    31.0530  -42.4941
            12  C8x C    33.1762  -43.7126
            13  O7x O    29.6461  -44.9415
            14  N1a N    29.3908  -43.3566
            15  O1a O    33.8863  -44.9382
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    9  13 2
            13   10  14 1
            14    7  12 1
            15    9  10 1
            16    7  15 1


entry: C12467
name: --- - 2-Hydroxy-beta-keto-L-tyrosyl-[pcp]
formula: C9H8NO4SR
kcf:
ATOM        16
            1   S2a S    20.2667  -14.8250
            2   C5a C    20.9833  -14.4083
            3   C1c C    21.7000  -14.8208
            4   C5a C    22.4167  -14.4042
            5   C8y C    23.1333  -14.8167
            6   C8y C    23.1360  -15.6420
            7   C8x C    23.8526  -16.0504
            8   C8y C    24.5667  -15.6375
            9   C8x C    24.5640  -14.8121
            10  C8x C    23.8474  -14.3996
            11  O1a O    25.2866  -16.0477
            12  O5a O    22.4149  -13.5750
            13  O5a O    20.9815  -13.5792
            14  N1a N    21.7018  -15.6500
            15  R   R    19.4375  -14.8208
            16  O1a O    22.5483  -16.2160
BOND        16
            1     6   7 1
            2     7   8 2
            3     8   9 1
            4     9  10 2
            5    10   5 1
            6     2   3 1
            7     8  11 1
            8     1   2 1
            9     4  12 2
            10    3   4 1
            11    2  13 2
            12    3  14 1 #Down
            13    4   5 1
            14    1  15 1
            15    5   6 2
            16    6  16 1


entry: C12468
name: --- - 3-Amino-4,7-dihydroxycoumarin
formula: C9H7NO4
kcf:
ATOM        14
            1   C8y C    44.6359  -26.8212
            2   C8y C    44.6359  -26.0043
            3   C8x C    45.3411  -27.2263
            4   O7x O    43.9232  -27.2366
            5   C8y C    43.9197  -25.5958
            6   C8x C    45.3411  -25.5924
            7   C8y C    46.0428  -26.8212
            8   C8y C    43.2111  -26.8281
            9   C8y C    43.2042  -26.0009
            10  O1a O    43.9197  -24.7858
            11  C8x C    46.0428  -26.0043
            12  O7x O    42.5128  -27.2332
            13  N1a N    42.2574  -25.6483
            14  O1a O    46.7530  -27.2298
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    8  12 2
            12    9  13 1
            13    7  11 1
            14    8   9 1
            15    7  14 1


entry: C12469
name: --- - 3-Amino-4,7-dihydroxy-8-chlorocoumarin
formula: C9H6ClNO4
kcf:
ATOM        15
            1   C8y C    44.5776  -35.3212
            2   C8y C    44.5776  -34.5043
            3   C8y C    45.2828  -35.7263
            4   O7x O    43.8648  -35.7366
            5   C8y C    43.8613  -34.0958
            6   C8x C    45.2828  -34.0924
            7   C8y C    45.9845  -35.3212
            8   C8y C    43.1527  -35.3281
            9   C8y C    43.1458  -34.5009
            10  O1a O    43.8613  -33.2858
            11  C8x C    45.9845  -34.5043
            12  O7x O    42.4544  -35.7332
            13  N1a N    42.1991  -34.1483
            14  O1a O    46.6947  -35.7298
            15  X   Cl   45.2837  -36.5513
BOND        16
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 2
            6     4   8 1
            7     5   9 2
            8     5  10 1
            9     6  11 2
            10    8  12 2
            11    9  13 1
            12    7  11 1
            13    8   9 1
            14    7  14 1
            15    1   2 2
            16    3  15 1


entry: C12470
name: --- - L-Prolyl-[pcp]
formula: C5H8NOSR
kcf:
ATOM        9
            1   C1y C    10.1072  -10.2647
            2   C5a C     9.3934   -9.8543
            3   C1x C    11.3589  -10.2647
            4   N1x N    10.1072  -10.9853
            5   S2a S     8.6796  -10.2647
            6   O5a O     9.3934   -9.0267
            7   C1x C    11.3589  -10.9853
            8   C1x C    10.7348  -11.3474
            9   R   R     7.8542  -10.2625
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   8 1
            9     5   9 1


entry: C12471
name: --- - Chlorobiocic acid
formula: C21H18ClNO6
kcf:
ATOM        29
            1   C5a C    25.8026  -16.6217
            2   C8y C    26.5176  -17.0392
            3   O5a O    25.8026  -15.7943
            4   C8x C    26.5210  -17.8701
            5   C8x C    27.2332  -16.6251
            6   C8y C    27.2366  -18.2835
            7   C8x C    27.9516  -17.0358
            8   C8y C    27.9551  -17.8667
            9   C1b C    27.2366  -19.1102
            10  O1a O    28.6699  -18.2724
            11  C2b C    27.9551  -19.5277
            12  C2c C    27.9551  -20.3552
            13  C1a C    28.6699  -20.7685
            14  C1a C    27.2366  -20.7685
            15  N1b N    25.0754  -17.0421
            16  C8y C    22.6891  -15.8620
            17  C8y C    22.6891  -16.6832
            18  C8y C    21.9797  -15.4570
            19  O7x O    23.4019  -15.4467
            20  C8y C    23.4054  -17.0958
            21  C8x C    21.9797  -17.0992
            22  C8y C    21.2739  -15.8620
            23  X   Cl   21.9763  -14.6462
            24  C8y C    24.1223  -15.8551
            25  C8y C    24.1292  -16.6866
            26  O1a O    23.4054  -17.9100
            27  C8x C    21.2739  -16.6832
            28  O1a O    20.5756  -15.4605
            29  O7x O    24.8247  -15.4501
BOND        31
            1     1  15 1
            2     1   2 1
            3     1   3 2
            4     2   4 1
            5     2   5 2
            6     4   6 2
            7     5   7 1
            8     6   8 1
            9     6   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   12  14 1
            15    7   8 2
            16   16  17 2
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 2
            27   22  28 1
            28   24  29 2
            29   25  15 1
            30   22  27 1
            31   24  25 1


entry: C12472
name: --- - Novclobiocin 105
formula: C28H30ClNO10
kcf:
ATOM        40
            1   C5a C    27.3693  -16.1926
            2   C8y C    28.0842  -16.6100
            3   O5a O    27.3693  -15.3651
            4   C8x C    28.0876  -17.4409
            5   C8x C    28.7999  -16.1960
            6   C8y C    28.8033  -17.8543
            7   C8x C    29.5182  -16.6066
            8   C8y C    29.5217  -17.4375
            9   C1b C    28.8033  -18.6810
            10  O1a O    30.2366  -17.8432
            11  C2b C    29.5217  -19.0986
            12  C2c C    29.5217  -19.9260
            13  C1a C    30.2366  -20.3393
            14  C1a C    28.8033  -20.3393
            15  N1b N    26.6420  -16.6130
            16  O2a O    22.1381  -15.0314
            17  C1y C    21.4357  -15.4363
            18  C1y C    21.4357  -16.2574
            19  O2x O    20.7229  -15.0314
            20  C1y C    20.7229  -16.6736
            21  O1a O    21.9999  -16.7466
            22  C1z C    20.0247  -15.4363
            23  C1y C    20.0247  -16.2574
            24  O1a O    20.7229  -17.4878
            25  C1a C    19.5347  -14.5904
            26  C1a C    19.1821  -15.6005
            27  O1a O    19.3145  -16.6633
            28  C8y C    24.2558  -15.4329
            29  C8y C    24.2558  -16.2540
            30  C8y C    23.5423  -15.0279
            31  O7x O    24.9686  -15.0176
            32  C8y C    24.9721  -16.6667
            33  C8x C    23.5423  -16.6701
            34  C8y C    22.8364  -15.4329
            35  X   Cl   23.5389  -14.2171
            36  C8y C    25.6848  -15.4260
            37  C8y C    25.6917  -16.2574
            38  O1a O    24.9721  -17.4809
            39  C8x C    22.8364  -16.2540
            40  O7x O    26.3873  -15.0210
BOND        43
            1     9  11 1
            2    11  12 2
            3    12  13 1
            4    12  14 1
            5     7   8 2
            6     1  15 1
            7     1   2 1
            8     1   3 2
            9     2   4 1
            10    2   5 2
            11    4   6 2
            12    5   7 1
            13    6   8 1
            14    6   9 1
            15    8  10 1
            16   17  18 1
            17   17  19 1
            18   18  20 1
            19   18  21 1 #Down
            20   19  22 1
            21   20  23 1
            22   20  24 1 #Down
            23   22  25 1
            24   22  26 1
            25   23  27 1 #Up
            26   22  23 1
            27   17  16 1 #Up
            28   28  29 2
            29   28  30 1
            30   28  31 1
            31   29  32 1
            32   29  33 1
            33   30  34 2
            34   30  35 1
            35   31  36 1
            36   32  37 2
            37   32  38 1
            38   33  39 2
            39   34  16 1
            40   36  40 2
            41   37  15 1
            42   34  39 1
            43   36  37 1


entry: C12473
name: --- - Novclobiocin 104
formula: C29H32ClNO10
kcf:
ATOM        41
            1   C5a C    27.6984  -17.0759
            2   C8y C    28.4134  -17.4934
            3   O5a O    27.6984  -16.2484
            4   C8x C    28.4168  -18.3242
            5   C8x C    29.1290  -17.0793
            6   C8y C    29.1324  -18.7376
            7   C8x C    29.8474  -17.4900
            8   C8y C    29.8509  -18.3208
            9   C1b C    29.1324  -19.5643
            10  O1a O    30.5658  -18.7266
            11  C2b C    29.8509  -19.9819
            12  C2c C    29.8509  -20.8094
            13  C1a C    30.5658  -21.2227
            14  C1a C    29.1324  -21.2227
            15  N1b N    26.9712  -17.4963
            16  C8y C    24.5974  -16.3205
            17  C8y C    24.5974  -17.1374
            18  C8y C    23.8922  -15.9196
            19  O7x O    25.3061  -15.9093
            20  C8y C    25.3096  -17.5500
            21  C8x C    23.8922  -17.5534
            22  C8y C    23.1906  -16.3205
            23  X   Cl   23.8888  -15.1129
            24  C8y C    26.0181  -16.3136
            25  C8y C    26.0250  -17.1408
            26  O1a O    25.3096  -18.3601
            27  C8x C    23.1906  -17.1374
            28  O2a O    22.4964  -15.9231
            29  O7x O    26.7206  -15.9127
            30  C1y C    21.7940  -16.3239
            31  C1y C    21.7940  -17.1408
            32  O2x O    21.0812  -15.9231
            33  C1y C    21.0812  -17.5569
            34  O1a O    22.4290  -17.7133
            35  C1z C    20.3872  -16.3239
            36  C1y C    20.3872  -17.1408
            37  O1a O    21.0812  -18.3670
            38  C1a C    19.9055  -15.4821
            39  C1a C    19.5487  -16.4881
            40  O2a O    19.6853  -17.5466
            41  C1a C    18.8667  -17.5417
BOND        44
            1    11  12 2
            2    12  13 1
            3    12  14 1
            4     7   8 2
            5     1  15 1
            6     1   2 1
            7     1   3 2
            8     2   4 1
            9     2   5 2
            10    4   6 2
            11    5   7 1
            12    6   8 1
            13    6   9 1
            14    8  10 1
            15    9  11 1
            16   16  17 2
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 2
            27   22  28 1
            28   24  29 2
            29   25  15 1
            30   30  28 1 #Up
            31   30  31 1
            32   30  32 1
            33   31  33 1
            34   31  34 1 #Down
            35   32  35 1
            36   33  36 1
            37   33  37 1 #Down
            38   35  38 1
            39   35  39 1
            40   36  40 1 #Up
            41   22  27 1
            42   24  25 1
            43   35  36 1
            44   40  41 1


entry: C12474
name: --- - Novobiocic acid
formula: C22H21NO6
kcf:
ATOM        29
            1   C5a C    25.7943  -17.0717
            2   C8y C    26.5092  -17.4892
            3   O5a O    25.7943  -16.2443
            4   C8x C    26.5126  -18.3201
            5   C8x C    27.2249  -17.0751
            6   C8y C    27.2283  -18.7335
            7   C8x C    27.9432  -17.4858
            8   C8y C    27.9467  -18.3167
            9   C1b C    27.2283  -19.5602
            10  O1a O    28.6616  -18.7224
            11  C2b C    27.9467  -19.9777
            12  C2c C    27.9467  -20.8052
            13  C1a C    28.6616  -21.2185
            14  C1a C    27.2283  -21.2185
            15  N1b N    25.0670  -17.4921
            16  C8y C    22.6766  -16.3121
            17  C8y C    22.6766  -17.1332
            18  C8y C    21.9672  -15.9070
            19  O7x O    23.3936  -15.8967
            20  C8y C    23.3971  -17.5458
            21  C8x C    21.9672  -17.5492
            22  C8y C    21.2614  -16.3121
            23  C1a C    21.9638  -15.0962
            24  C8y C    24.1098  -16.3052
            25  C8y C    24.1167  -17.1366
            26  O1a O    23.3971  -18.3600
            27  C8x C    21.2614  -17.1332
            28  O1a O    20.5631  -15.9105
            29  O7x O    24.8122  -15.9001
BOND        31
            1     1  15 1
            2     1   2 1
            3     1   3 2
            4     2   4 1
            5     2   5 2
            6     4   6 2
            7     5   7 1
            8     6   8 1
            9     6   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   12  14 1
            15    7   8 2
            16   16  17 2
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 2
            27   22  28 1
            28   24  29 2
            29   25  15 1
            30   22  27 1
            31   24  25 1


entry: C12475
name: --- - Desmethyldescarbamoylnovobiocin
formula: C29H33NO10
kcf:
ATOM        40
            1   C5a C    27.3401  -17.0259
            2   C8y C    28.0551  -17.4434
            3   O5a O    27.3401  -16.1984
            4   C8x C    28.0585  -18.2742
            5   C8x C    28.7707  -17.0293
            6   C8y C    28.7741  -18.6876
            7   C8x C    29.4891  -17.4400
            8   C8y C    29.4926  -18.2708
            9   C1b C    28.7741  -19.5143
            10  O1a O    30.2074  -18.6766
            11  C2b C    29.4926  -19.9319
            12  C2c C    29.4926  -20.7594
            13  C1a C    30.2074  -21.1727
            14  C1a C    28.7741  -21.1727
            15  N1b N    26.6129  -17.4463
            16  O2a O    22.1506  -15.8814
            17  C1y C    21.4565  -16.2780
            18  C1y C    21.4565  -17.0909
            19  O2x O    20.7519  -15.8814
            20  C1y C    20.7519  -17.5070
            21  O1a O    22.0916  -17.6592
            22  C1z C    20.0621  -16.2780
            23  C1y C    20.0621  -17.0909
            24  O1a O    20.7519  -18.3128
            25  C1a C    19.5722  -15.4404
            26  C1a C    19.2279  -16.4422
            27  O1a O    19.3020  -17.5842
            28  C8y C    24.2474  -16.2746
            29  C8y C    24.2474  -17.0875
            30  C8y C    23.5380  -15.8779
            31  O7x O    24.9560  -15.8676
            32  C8y C    24.9595  -17.5001
            33  C8x C    23.5380  -17.5035
            34  C8y C    22.8405  -16.2746
            35  C1a C    23.5346  -15.0755
            36  C8y C    25.6639  -16.2677
            37  C8y C    25.6708  -17.0909
            38  O1a O    24.9595  -18.3059
            39  C8x C    22.8405  -17.0875
            40  O7x O    26.3581  -15.8710
BOND        43
            1     9  11 1
            2    11  12 2
            3    12  13 1
            4    12  14 1
            5     7   8 2
            6     1  15 1
            7     1   2 1
            8     1   3 2
            9     2   4 1
            10    2   5 2
            11    4   6 2
            12    5   7 1
            13    6   8 1
            14    6   9 1
            15    8  10 1
            16   17  18 1
            17   17  19 1
            18   18  20 1
            19   18  21 1 #Down
            20   19  22 1
            21   20  23 1
            22   20  24 1 #Down
            23   22  25 1
            24   22  26 1
            25   23  27 1 #Up
            26   22  23 1
            27   17  16 1 #Up
            28   28  29 2
            29   28  30 1
            30   28  31 1
            31   29  32 1
            32   29  33 1
            33   30  34 2
            34   30  35 1
            35   31  36 1
            36   32  37 2
            37   32  38 1
            38   33  39 2
            39   34  16 1
            40   36  40 2
            41   37  15 1
            42   34  39 1
            43   36  37 1


entry: C12476
name: --- - Descarbamoylnovobiocin
formula: C30H35NO10
kcf:
ATOM        41
            1   C5a C    27.6943  -16.6051
            2   C8y C    28.4092  -17.0225
            3   O5a O    27.6943  -15.7776
            4   C8x C    28.4126  -17.8534
            5   C8x C    29.1249  -16.6085
            6   C8y C    29.1283  -18.2668
            7   C8x C    29.8432  -17.0191
            8   C8y C    29.8467  -17.8500
            9   C1b C    29.1283  -19.0935
            10  O1a O    30.5616  -18.2557
            11  C2b C    29.8467  -19.5111
            12  C2c C    29.8467  -20.3385
            13  C1a C    30.5616  -20.7518
            14  C1a C    29.1283  -20.7518
            15  N1b N    26.9670  -17.0255
            16  C8y C    24.5932  -15.8496
            17  C8y C    24.5932  -16.6665
            18  C8y C    23.8880  -15.4486
            19  O7x O    25.3019  -15.4383
            20  C8y C    25.3054  -17.0791
            21  C8x C    23.8880  -17.0825
            22  C8y C    23.1864  -15.8496
            23  C1a C    23.8846  -14.6420
            24  C8y C    26.0139  -15.8427
            25  C8y C    26.0208  -16.6699
            26  O1a O    25.3054  -17.8891
            27  C8x C    23.1864  -16.6665
            28  O2a O    22.4922  -15.4521
            29  O7x O    26.7164  -15.4417
            30  C1y C    21.7898  -15.8530
            31  C1y C    21.7898  -16.6699
            32  O2x O    21.0770  -15.4521
            33  C1y C    21.0770  -17.0860
            34  O1a O    22.4248  -17.2507
            35  C1z C    20.3830  -15.8530
            36  C1y C    20.3830  -16.6699
            37  O1a O    21.0770  -17.8960
            38  C1a C    19.9013  -15.0111
            39  C1a C    19.5445  -16.0172
            40  O2a O    19.6811  -17.0757
            41  C1a C    18.8573  -17.0791
BOND        44
            1    11  12 2
            2    12  13 1
            3    12  14 1
            4     7   8 2
            5     1  15 1
            6     1   2 1
            7     1   3 2
            8     2   4 1
            9     2   5 2
            10    4   6 2
            11    5   7 1
            12    6   8 1
            13    6   9 1
            14    8  10 1
            15    9  11 1
            16   16  17 2
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 2
            27   22  28 1
            28   24  29 2
            29   25  15 1
            30   30  28 1 #Up
            31   30  31 1
            32   30  32 1
            33   31  33 1
            34   31  34 1 #Down
            35   32  35 1
            36   33  36 1
            37   33  37 1 #Down
            38   35  38 1
            39   35  39 1
            40   36  40 1 #Up
            41   40  41 1
            42   22  27 1
            43   24  25 1
            44   35  36 1


entry: C12477
name: --- - 3-Methylpyrrole-2,4-dicarboxylic acid
formula: C7H7NO4
kcf:
ATOM        12
            1   N4x N    16.3712  -12.5528
            2   C8y C    16.6413  -11.7731
            3   C8y C    15.9778  -11.2760
            4   C8y C    15.3029  -11.7505
            5   C8x C    15.5462  -12.5430
            6   C6a C    14.5225  -11.4831
            7   C1a C    15.9903  -10.4511
            8   C6a C    17.4301  -11.5316
            9   O6a O    14.3638  -10.6735
            10  O6a O    13.9006  -12.0253
            11  O6a O    18.0337  -12.0940
            12  O6a O    17.6154  -10.7276
BOND        12
            1     4   6 1
            2     3   7 1
            3     1   2 1
            4     2   8 1
            5     2   3 2
            6     6   9 2
            7     3   4 1
            8     6  10 1
            9     5   1 1
            10    8  11 2
            11    4   5 2
            12    8  12 1


entry: C12478
name: --- - Coumeroic acid
formula: C17H14N2O7
kcf:
ATOM        26
            1   C8y C    26.8265  -19.0193
            2   C8y C    26.8146  -18.1900
            3   C8y C    27.5459  -19.4182
            4   O7x O    26.1074  -19.4492
            5   C8y C    26.0799  -17.7837
            6   C8x C    27.5220  -17.7595
            7   C8y C    28.2541  -18.9987
            8   C1a C    27.5611  -20.2372
            9   C8y C    25.3769  -19.0471
            10  C8y C    25.3579  -18.2075
            11  O1a O    26.0680  -16.9612
            12  C8x C    28.2421  -18.1694
            13  O1a O    28.9665  -19.3942
            14  O7x O    24.6763  -19.4665
            15  N1b N    24.3936  -17.8647
            16  N4x N    22.7208  -18.3978
            17  C8y C    22.9681  -17.5908
            18  C8y C    22.2752  -17.1088
            19  C8y C    21.6057  -17.6175
            20  C8x C    21.8808  -18.4135
            21  C5a C    23.7604  -17.3171
            22  O5a O    23.9168  -16.4946
            23  C6a C    20.8039  -17.3734
            24  C1a C    22.2589  -16.2714
            25  O6a O    20.6128  -16.5574
            26  O6a O    20.2917  -17.9000
BOND        28
            1     6  12 2
            2     7  13 1
            3     9  14 2
            4    10  15 1
            5     7  12 1
            6     9  10 1
            7    17  18 2
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    2   5 1
            12   16  17 1
            13   18  19 1
            14   19  20 2
            15   20  16 1
            16    2   6 1
            17   17  21 1
            18   21  15 1
            19    3   7 2
            20   21  22 2
            21    3   8 1
            22   19  23 1
            23    4   9 1
            24   18  24 1
            25    5  10 2
            26   23  25 2
            27   23  26 1
            28    5  11 1


entry: C12479
name: --- - Coumermic acid
formula: C27H21N3O10
kcf:
ATOM        40
            1   C8y C     8.7432  -17.1879
            2   C8y C     8.7432  -16.3668
            3   C8y C     8.0339  -17.5930
            4   O7x O     9.4602  -17.6033
            5   C8y C     9.4637  -15.9542
            6   C8x C     8.0339  -15.9508
            7   C8y C     7.3280  -17.1879
            8   C1a C     8.0305  -18.4038
            9   C8y C    10.1723  -17.1948
            10  C8y C    10.1792  -16.3634
            11  O1a O     9.4637  -15.1400
            12  C8x C     7.3280  -16.3668
            13  O1a O     6.6255  -17.5895
            14  O7x O    10.8747  -17.5999
            15  N1b N    10.9042  -16.1000
            16  C8y C    17.4724  -17.1651
            17  C8y C    17.4604  -16.3441
            18  C8y C    18.1876  -17.5598
            19  O7x O    16.7616  -17.5909
            20  C8y C    16.7341  -15.9420
            21  C8x C    18.1637  -15.9178
            22  C8y C    18.8874  -17.1445
            23  C1a C    18.2028  -18.3705
            24  C8y C    16.0436  -17.1929
            25  C8y C    16.0246  -16.3617
            26  O1a O    16.7222  -15.1279
            27  C8x C    18.8755  -16.3235
            28  O1a O    19.5957  -17.5359
            29  O7x O    15.3471  -17.6082
            30  N1b N    15.0644  -16.0230
            31  N4x N    13.4083  -16.5478
            32  C8y C    13.6556  -15.7491
            33  C8y C    12.9711  -15.2755
            34  C8y C    12.3057  -15.7758
            35  C8x C    12.5767  -16.5635
            36  C5a C    14.4395  -15.4796
            37  O5a O    14.5960  -14.6654
            38  C5a C    11.5122  -15.5359
            39  C1a C    12.9547  -14.4465
            40  O5a O    11.3253  -14.7282
BOND        44
            1     5  10 2
            2     5  11 1
            3     6  12 2
            4     7  13 1
            5     9  14 2
            6    10  15 1
            7     7  12 1
            8    16  17 2
            9    16  18 1
            10   16  19 1
            11   17  20 1
            12   17  21 1
            13   18  22 2
            14   18  23 1
            15   19  24 1
            16   20  25 2
            17   20  26 1
            18   21  27 2
            19   22  28 1
            20   24  29 2
            21   25  30 1
            22   22  27 1
            23   24  25 1
            24   32  33 2
            25    9  10 1
            26    1   2 2
            27    1   3 1
            28    1   4 1
            29   31  32 1
            30   33  34 1
            31   34  35 2
            32   35  31 1
            33    2   5 1
            34   32  36 1
            35   36  30 1
            36    2   6 1
            37   36  37 2
            38    3   7 2
            39   34  38 1
            40    3   8 1
            41   33  39 1
            42    4   9 1
            43   38  40 2
            44   38  15 1


entry: C12480
name: --- - Coumermycin D
formula: C43H49N3O18
kcf:
ATOM        64
            1   O2a O    29.1946   -7.4338
            2   C1y C    29.8967   -7.0172
            3   C1y C    29.8879   -6.1920
            4   O2x O    30.6181   -7.4186
            5   C1y C    30.6005   -5.7682
            6   O1a O    29.1736   -5.7937
            7   C1z C    31.3161   -7.0021
            8   C1y C    31.3073   -6.1768
            9   O1a O    30.5918   -4.9499
            10  C1a C    31.8151   -7.8469
            11  C1a C    32.1610   -6.8288
            12  O2a O    32.0130   -5.7635
            13  C1a C    32.8400   -5.7596
            14  O2a O    16.2922   -7.4897
            15  C1y C    15.5857   -7.8988
            16  C1y C    15.5857   -8.7241
            17  O2x O    14.8686   -7.4897
            18  C1y C    14.8686   -9.1402
            19  O1a O    16.2957   -9.1299
            20  C1z C    14.1663   -7.8988
            21  C1y C    14.1663   -8.7241
            22  O1a O    14.8686   -9.9586
            23  C1a C    13.6763   -7.0487
            24  C1a C    13.3195   -8.0630
            25  O2a O    13.4561   -9.1299
            26  C1a C    12.6292   -9.1250
            27  C8y C    18.3974   -7.0879
            28  C8y C    18.3974   -6.2710
            29  C8y C    17.6922   -7.4930
            30  O7x O    19.1102   -7.5033
            31  C8y C    19.1137   -5.8625
            32  C8x C    17.6922   -5.8591
            33  C8y C    16.9905   -7.0879
            34  C1a C    17.6888   -8.2996
            35  C8y C    19.8223   -7.0948
            36  C8y C    19.8292   -6.2676
            37  O1a O    19.1137   -5.0525
            38  C8x C    16.9905   -6.2710
            39  O7x O    20.5206   -7.4999
            40  N1b N    20.5500   -6.0042
            41  C8y C    27.0849   -7.0651
            42  C8y C    27.0729   -6.2483
            43  C8y C    27.7959   -7.4598
            44  O7x O    26.3782   -7.4909
            45  C8y C    26.3507   -5.8504
            46  C8x C    27.7720   -5.8262
            47  C8y C    28.4916   -7.0445
            48  C1a C    27.8111   -8.2663
            49  C8y C    25.6602   -7.0929
            50  C8y C    25.6412   -6.2659
            51  O1a O    26.3389   -5.0404
            52  C8x C    28.4796   -6.2277
            53  O7x O    24.9679   -7.5082
            54  N1b N    24.6894   -5.9272
            55  N4x N    23.0416   -6.4519
            56  C8y C    23.2848   -5.6575
            57  C8y C    22.6044   -5.1838
            58  C8y C    21.9432   -5.6842
            59  C8x C    22.2142   -6.4677
            60  C5a C    24.0645   -5.3880
            61  O5a O    24.2210   -4.5779
            62  C5a C    21.1539   -5.4443
            63  C1a C    22.5880   -4.3589
            64  O5a O    20.9669   -4.6407
BOND        70
            1     8  12 1 #Up
            2     7   8 1
            3    27  28 2
            4    27  29 1
            5    27  30 1
            6    28  31 1
            7    28  32 1
            8    29  33 2
            9    29  34 1
            10   30  35 1
            11   31  36 2
            12   31  37 1
            13   32  38 2
            14   33  14 1
            15   35  39 2
            16   36  40 1
            17   33  38 1
            18   35  36 1
            19   15  14 1 #Up
            20   15  16 1
            21   15  17 1
            22   16  18 1
            23   16  19 1 #Down
            24   17  20 1
            25   18  21 1
            26   18  22 1 #Down
            27   20  23 1
            28   20  24 1
            29   21  25 1 #Up
            30   20  21 1
            31   25  26 1
            32   12  13 1
            33   41  42 2
            34   41  43 1
            35   41  44 1
            36   42  45 1
            37   42  46 1
            38   43  47 2
            39   43  48 1
            40   44  49 1
            41   45  50 2
            42   45  51 1
            43   46  52 2
            44   47   1 1
            45   49  53 2
            46   50  54 1
            47   47  52 1
            48   49  50 1
            49   56  57 2
            50    2   1 1 #Up
            51    2   3 1
            52    2   4 1
            53    3   5 1
            54    3   6 1 #Down
            55   55  56 1
            56   57  58 1
            57   58  59 2
            58   59  55 1
            59    4   7 1
            60   56  60 1
            61   60  54 1
            62    5   8 1
            63   60  61 2
            64    5   9 1 #Down
            65   58  62 1
            66    7  10 1
            67   57  63 1
            68    7  11 1
            69   62  64 2
            70   62  40 1


entry: C12481
name: --- - dTDP-5-dimethyl-L-lyxose
formula: C17H28N2O15P2
kcf:
ATOM        36
            1   N4y N    18.7763   -7.7052
            2   C8y C    18.0770   -7.2879
            3   C8x C    19.4859   -7.2879
            4   N4x N    18.0770   -6.4714
            5   O5x O    17.3777   -7.6914
            6   C8y C    19.4859   -6.4714
            7   C8y C    18.7763   -6.0652
            8   C1a C    20.1824   -6.0652
            9   O5x O    18.7763   -5.2625
            10  C1y C    18.4417   -8.6417
            11  O2x O    17.7980   -8.1720
            12  C1x C    18.1980   -9.4547
            13  C1y C    17.1221   -8.6692
            14  C1y C    17.3704   -9.4547
            15  C1b C    16.3359   -8.4099
            16  O1a O    16.8849  -10.1168
            17  O2b O    15.7221   -8.9616
            18  P1b P    14.8980   -8.9616
            19  O2c O    14.0738   -8.9616
            20  O1c O    14.8945   -9.7858
            21  O3b O    14.8945   -8.1375
            22  P1b P    13.2462   -8.9616
            23  O2b O    12.4221   -8.9616
            24  O1c O    13.2428   -9.7858
            25  O3b O    13.2428   -8.1375
            26  C1y C    11.7221   -9.3651
            27  C1y C    11.7152  -10.1789
            28  O2x O    11.0221   -8.9582
            29  C1y C    11.0083  -10.5823
            30  O1a O    12.4290  -10.5961
            31  C1z C    10.3152   -9.3547
            32  C1y C    10.3083  -10.1685
            33  O1a O    11.0014  -11.4065
            34  C1a C     9.4811   -9.3513
            35  O1a O     9.5911  -10.5720
            36  C1a C     9.9792   -8.5625
BOND        38
            1    10  11 1
            2    10  12 1
            3    11  13 1
            4    12  14 1
            5    13  15 1 #Up
            6    14  16 1 #Down
            7    15  17 1
            8    17  18 1
            9    18  19 1
            10   18  20 1
            11   18  21 2
            12   19  22 1
            13   22  23 1
            14   22  24 1
            15   22  25 2
            16   13  14 1
            17    3   6 2
            18    4   7 1
            19    6   8 1
            20    7   9 2
            21    6   7 1
            22   10   1 1 #Up
            23    1   2 1
            24    1   3 1
            25    2   4 1
            26   26  23 1 #Either
            27   26  27 1
            28   26  28 1
            29   27  29 1
            30   27  30 1 #Down
            31   28  31 1
            32   29  32 1
            33   29  33 1 #Down
            34   31  34 1
            35   32  35 1 #Up
            36   31  32 1
            37    2   5 2
            38   31  36 1


entry: C12482
name: --- - 2-Pyrroline-2-carboxyl-[pcp]
formula: C5H6NOSR
kcf:
ATOM        9
            1   C1x C    11.1166   -9.2417
            2   C1x C    11.3734   -8.4576
            3   C2x C    10.7041   -7.9708
            4   C2y C    10.0349   -8.4576
            5   N1x N    10.2916   -9.2417
            6   C5a C     9.3225   -8.0418
            7   S2a S     8.6087   -8.4522
            8   O5a O     9.3225   -7.2142
            9   R   R     7.7833   -8.4500
BOND        9
            1     4   5 1
            2     5   1 1
            3     1   2 1
            4     2   3 1
            5     6   7 1
            6     6   8 2
            7     3   4 2
            8     7   9 1
            9     6   4 1


entry: C12483
name: --- - Pyrrole-2-carboxyl-[pcp]
formula: C5H4NOSR
kcf:
ATOM        9
            1   C8x C    20.9125   -8.7417
            2   C8x C    21.1693   -7.9576
            3   C8x C    20.5000   -7.4708
            4   C8y C    19.8308   -7.9576
            5   N4x N    20.0875   -8.7417
            6   C5a C    19.1184   -7.5418
            7   S2a S    18.4046   -7.9522
            8   O5a O    19.1184   -6.7142
            9   R   R    17.5792   -7.9500
BOND        9
            1     4   5 1
            2     5   1 1
            3     1   2 2
            4     2   3 1
            5     6   7 1
            6     6   8 2
            7     3   4 2
            8     7   9 1
            9     6   4 1


entry: C12484
name: --- - 5-Methyl-pyrrole-2-carboxyl-[pcp]
formula: C6H6NOSR
kcf:
ATOM        10
            1   C8y C    12.2958  -14.7459
            2   C8x C    12.5526  -13.9617
            3   C8x C    11.8833  -13.4750
            4   C8y C    11.2141  -13.9617
            5   N4x N    11.4708  -14.7459
            6   C5a C    10.5017  -13.5460
            7   S2a S     9.7879  -13.9564
            8   O5a O    10.5017  -12.7184
            9   R   R     8.9625  -13.9542
            10  C1a C    12.7799  -15.4139
BOND        10
            1     5   1 1
            2     1   2 2
            3     2   3 1
            4     6   7 1
            5     6   8 2
            6     3   4 2
            7     7   9 1
            8     6   4 1
            9     4   5 1
            10    1  10 1


entry: C12486
name: --- - Boric acid
formula: H3BO3
kcf:
ATOM        4
            1   Z   B    32.1902  -24.4462
            2   O1a O    32.1831  -23.0462
            3   O1a O    30.9813  -25.1523
            4   O1a O    33.4061  -25.1401
BOND        3
            1     1   3 1
            2     1   2 1
            3     1   4 1


entry: C12488
name: --- - Sodium thiosulfate
formula: S2O3. 5H2O. 2Na
kcf:
ATOM        12
            1   S4a S    24.4203  -18.1403
            2   O0  O    23.0171  -18.1403 #-
            3   S0  S    24.4203  -16.7434
            4   O0  O    25.8171  -18.1403 #-
            5   O3c O    24.4203  -19.5434
            6   Z   Na   20.7355  -18.1533 #+
            7   Z   Na   27.8055  -18.0912 #+
            8   O0  O    31.9200  -17.9900
            9   O0  O    31.9200  -17.9900
            10  O0  O    31.9200  -17.9900
            11  O0  O    31.9200  -17.9900
            12  O0  O    31.9200  -17.9900
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     1   5 2


entry: C12490
name: --- - Butenafine hydrochloride
formula: C23H27N. HCl
kcf:
ATOM        25
            1   C8x C    18.4139  -17.1211
            2   C8x C    18.4139  -18.5242
            3   C8x C    19.6290  -19.2258
            4   C8y C    20.8442  -18.5242
            5   C8y C    20.8442  -17.1211
            6   C8x C    19.6290  -16.4196
            7   C8x C    22.0593  -19.2258
            8   C8x C    23.2744  -18.5242
            9   C8x C    23.2744  -17.1211
            10  C8y C    22.0593  -16.4196
            11  C1b C    22.0593  -15.0164
            12  N1c N    23.2765  -14.3137
            13  C1b C    24.4757  -15.0062
            14  C1a C    23.2765  -12.9119
            15  C8y C    25.6652  -14.3195
            16  C8x C    26.8593  -15.0092
            17  C8x C    28.0745  -14.3077
            18  C8y C    28.0747  -12.9046
            19  C8x C    26.8806  -12.2150
            20  C8x C    25.6654  -12.9163
            21  C1d C    29.3023  -12.1959
            22  C1a C    30.5175  -11.4944
            23  C1a C    30.0064  -13.4155
            24  C1a C    28.6034  -10.9854
            25  X   Cl   30.3100  -17.1500
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1


entry: C12491
name: --- - Pyrrolnitrin
formula: C10H6Cl2N2O2
kcf:
ATOM        16
            1   C8y C    26.5938  -18.9056
            2   C8x C    26.2274  -20.2543
            3   N4x N    27.3970  -21.0195
            4   C8x C    28.4859  -20.1436
            5   C8y C    27.9897  -18.9073
            6   C8x C    23.1743  -16.5077
            7   C8y C    23.1743  -17.9124
            8   C8y C    24.3938  -18.6148
            9   C8y C    25.6061  -17.9124
            10  C8x C    25.6061  -16.5077
            11  C8x C    24.3938  -15.8053
            12  X   Cl   28.7588  -17.6618
            13  N2b N    24.3255  -20.0195 #+
            14  X   Cl   21.9581  -18.6155
            15  O0  O    23.1098  -20.7234 #-
            16  O3a O    25.4011  -20.8622
BOND        17
            1     5   1 1
            2     6   7 2
            3     7   8 1
            4     8   9 2
            5     9  10 1
            6    10  11 2
            7    11   6 1
            8     9   1 1
            9     5  12 1
            10    1   2 2
            11    8  13 1
            12    2   3 1
            13    7  14 1
            14    3   4 1
            15   13  15 1
            16   13  16 2
            17    4   5 2


entry: C12505
name: --- - Magnesium sulfate
formula: 7H2O. SO4. Mg
kcf:
ATOM        13
            1   S4a S    24.7374  -19.0513
            2   O3c O    24.7303  -17.6513
            3   O3c O    24.7303  -20.4513
            4   O0  O    26.1373  -19.0513 #-
            5   O0  O    23.3374  -19.0513 #-
            6   Z   Mg   20.1521  -18.9741 #2+
            7   O0  O    30.0298  -18.9699
            8   O0  O    30.0298  -18.9699
            9   O0  O    30.0298  -18.9699
            10  O0  O    30.0298  -18.9699
            11  O0  O    30.0298  -18.9699
            12  O0  O    30.0298  -18.9699
            13  O0  O    30.0298  -18.9699
BOND        4
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2


entry: C12508
name: --- - Nateglinide
formula: C19H27NO3
kcf:
ATOM        23
            1   C8x C    20.2553  -14.2413
            2   C8x C    20.2553  -15.6423
            3   C8x C    21.4716  -16.3428
            4   C8x C    22.6807  -15.6423
            5   C8y C    22.6807  -14.2413
            6   C8x C    21.4716  -13.5407
            7   C1b C    23.8853  -13.5407
            8   C1c C    25.0953  -14.2341
            9   C6a C    26.3053  -13.5336
            10  O6a O    27.5195  -14.2328
            11  O6a O    26.3036  -12.1326
            12  N1b N    25.0983  -15.6352
            13  C5a C    26.3133  -16.3331
            14  C1y C    26.3163  -17.7342
            15  O5a O    27.5251  -15.6299
            16  C1x C    25.1065  -18.4311
            17  C1x C    25.1097  -19.8322
            18  C1x C    26.3245  -20.5300
            19  C1y C    27.5363  -19.8267
            20  C1x C    27.5333  -18.4257
            21  C1c C    28.7512  -20.5247
            22  C1a C    28.7543  -21.9258
            23  C1a C    29.9629  -19.8215
BOND        24
            1     5   6 2
            2     8  12 1 #Down
            3     6   1 1
            4    12  13 1
            5    14  13 1 #Down
            6     5   7 1
            7    13  15 2
            8     1   2 2
            9     7   8 1
            10    2   3 1
            11    8   9 1
            12    3   4 2
            13   14  16 1
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   20  14 1
            19    9  10 1
            20   19  21 1 #Up
            21    4   5 1
            22   21  22 1
            23    9  11 2
            24   21  23 1


entry: C12512
name: --- - Eplerenone
formula: C24H30O6
kcf:
ATOM        30
            1   C1y C    20.7345  -15.5244
            2   C1z C    20.7274  -16.9251
            3   O2x O    21.9448  -16.2231
            4   C1x C    17.0844  -17.6143
            5   C5x C    17.0844  -19.0150
            6   C2x C    18.3003  -19.7153
            7   C1x C    18.3003  -16.9140
            8   C1z C    19.5091  -17.6143
            9   C2y C    19.5030  -19.0150
            10  C1x C    20.7130  -19.7204
            11  C1y C    21.9291  -19.0253
            12  C1y C    21.9291  -17.6276
            13  C1x C    21.9520  -14.8336
            14  C1z C    23.1560  -15.5421
            15  C1y C    23.1468  -16.9442
            16  C1x C    24.4777  -17.3862
            17  C1x C    25.3090  -16.2572
            18  C1z C    24.4919  -15.1156
            19  O7x O    25.8914  -15.1172
            20  C7x C    26.3253  -13.7867
            21  C1x C    25.1939  -12.9631
            22  C1x C    24.0609  -13.7843
            23  O7x O    27.6578  -13.3553
            24  C7a C    23.1404  -19.7282
            25  O7a O    23.1375  -21.1288
            26  O7a O    24.3549  -19.0306
            27  C1a C    25.5664  -19.7334
            28  O5x O    15.8718  -19.7158
            29  C1a C    19.4966  -16.2137
            30  C1a C    23.1467  -14.1410
BOND        35
            1     8   7 1
            2     7   4 1
            3    14  15 1
            4    15  16 1
            5    16  17 1
            6    17  18 1
            7    18  14 1
            8     1   2 1
            9     1   3 1 #Down
            10    2   3 1 #Down
            11    8   9 1
            12    9  10 1
            13   18  19 1
            14   19  20 1
            15   20  21 1
            16   21  22 1
            17   18  22 1 #Down
            18   10  11 1
            19   20  23 2
            20   11  12 1
            21   11  24 1 #Down
            22    2   8 1
            23   24  25 2
            24    4   5 1
            25   24  26 1
            26    5   6 1
            27   26  27 1
            28    2  12 1
            29    5  28 2
            30   12  15 1
            31    8  29 1 #Up
            32   14  13 1
            33   13   1 1
            34   14  30 1 #Up
            35    6   9 2


entry: C12522
name: --- - Zinc undecylenate
formula: (C11H19O2)2. Zn
kcf:
ATOM        27
            1   Z   Zn   19.5379  -18.0647 #2+
            2   C2a C    28.9282  -15.4524
            3   C2b C    27.7172  -16.1511
            4   C1b C    26.5062  -15.4524
            5   C1b C    25.2952  -16.1511
            6   C6a C    24.0843  -15.4524
            7   O0  O    22.8732  -16.1511 #-
            8   O6a O    24.0843  -14.0551
            9   C2a C    28.9430  -19.0821
            10  C2b C    27.6849  -19.7810
            11  C1b C    26.4966  -19.0821
            12  C1b C    25.3084  -19.7810
            13  C6a C    24.0502  -19.0821
            14  O0  O    22.8620  -19.7810 #-
            15  O6a O    24.0502  -17.6841
            16  C1b C    26.5062  -15.4524
            17  C1b C    25.2952  -16.1511
            18  C1b C    26.5062  -15.4524
            19  C1b C    25.2952  -16.1511
            20  C1b C    26.5062  -15.4524
            21  C1b C    25.2952  -16.1511
            22  C1b C    26.4966  -19.0821
            23  C1b C    25.3084  -19.7810
            24  C1b C    26.4966  -19.0821
            25  C1b C    25.3084  -19.7810
            26  C1b C    26.4966  -19.0821
            27  C1b C    25.3084  -19.7810
BOND        24
            1     2   3 2
            2     6   7 1
            3     6   8 2
            4     9  10 2
            5    13  14 1
            6    13  15 2
            7     3   4 1
            8     4   5 1
            9     5  16 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21   6 1
            16   10  11 1
            17   11  12 1
            18   12  22 1
            19   22  23 1
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   27  13 1


entry: C12525
name: --- - 5alpha-Androstan-3beta,17beta-diol
formula: C19H32O2
kcf:
ATOM        21
            1   C1x C    14.0500  -13.6833
            2   C1y C    14.0500  -14.4917
            3   C1x C    14.7537  -14.8958
            4   C1x C    14.7537  -13.2792
            5   C1z C    15.4532  -13.6833
            6   C1y C    15.4497  -14.4917
            7   C1x C    16.1457  -14.8989
            8   C1x C    16.8494  -14.4978
            9   C1y C    16.1528  -13.2822
            10  C1y C    16.8495  -13.6912
            11  C1x C    16.8630  -12.0788
            12  C1x C    16.1595  -12.4761
            13  C1z C    17.5555  -12.4877
            14  C1y C    17.5498  -13.2914
            15  C1x C    18.9414  -13.3086
            16  C1x C    18.9514  -12.5050
            17  C1y C    18.2584  -12.0945
            18  C1a C    15.4458  -12.8750
            19  O1a O    13.3500  -14.8917
            20  C1a C    17.5500  -11.6792
            21  O1a O    18.2542  -11.2833
BOND        24
            1    13  11 1
            2    11  12 1
            3    12   9 1
            4     2   3 1
            5     3   6 1
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9    13  14 1
            10   15  16 1
            11   16  17 1
            12   17  13 1
            13   14  15 1
            14    8  10 1
            15    9   5 1
            16    5   4 1
            17    4   1 1
            18    5  18 1 #Up
            19    2  19 1 #Up
            20    1   2 1
            21    9  10 1
            22   13  20 1 #Up
            23   10  14 1
            24   17  21 1 #Up


entry: C12531
name: --- - Tazarotene
formula: C21H21NO2S
kcf:
ATOM        25
            1   C8y C    26.8694  -16.3717
            2   C8x C    28.0726  -17.0781
            3   C8x C    29.2881  -16.3833
            4   C8y C    29.2941  -14.9831
            5   C8x C    28.0845  -14.2777
            6   N5x N    26.8689  -14.9727
            7   C7a C    30.5096  -14.2881
            8   O7a O    31.7192  -14.9934
            9   O7a O    30.5157  -12.8879
            10  C1b C    32.9349  -14.2984
            11  C1a C    34.1445  -15.0038
            12  C1x C    18.3938  -18.4674
            13  C1x C    18.3938  -19.8676
            14  S2x S    19.6093  -20.5677
            15  C1z C    19.6093  -17.7673
            16  C8y C    20.8177  -18.4674
            17  C8y C    20.8116  -19.8676
            18  C8x C    22.0212  -20.5728
            19  C8x C    23.2369  -19.8780
            20  C8y C    23.2428  -18.4778
            21  C8x C    22.0332  -17.7724
            22  C1a C    20.5930  -16.7702
            23  C1a C    18.6059  -16.7702
            24  C3b C    24.4584  -17.7830
            25  C3b C    25.6634  -17.0742
BOND        27
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     4   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   13  14 1
            12   14  17 1
            13   16  15 1
            14   15  12 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  16 1
            21   15  22 1
            22   12  13 1
            23   15  23 1
            24   20  24 1
            25    1   2 2
            26   24  25 3
            27   25   1 1


entry: C12540
name: --- - Sulfamonomethoxine
formula: C11H12N4O3S
kcf:
ATOM        19
            1   C8x C    17.3625  -39.3000
            2   C8y C    17.3625  -40.1250
            3   C8x C    16.6463  -40.5375
            4   C8x C    15.9343  -40.1250
            5   C8y C    15.9343  -39.3000
            6   C8x C    16.6463  -38.8875
            7   N1a N    18.0768  -40.5379
            8   S4a S    15.2195  -38.8880
            9   N1b N    14.5054  -39.3011
            10  C8y C    13.7906  -38.8891
            11  C8x C    13.0785  -39.3023
            12  C8y C    12.3638  -38.8903
            13  N5x N    12.3631  -38.0653
            14  C8x C    13.0773  -37.6523
            15  N5x N    13.7921  -38.0643
            16  O2a O    11.6496  -39.3034
            17  O3c O    14.6375  -38.3000
            18  O3c O    15.8083  -38.3000
            19  C1a C    10.9348  -38.8914
BOND        20
            1     3   4 2
            2     9  10 1
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     2   7 1
            7    10  11 2
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  10 1
            13    1   2 2
            14   12  16 1
            15    5   8 1
            16    8  17 2
            17    2   3 1
            18    8  18 2
            19    8   9 1
            20   16  19 1


entry: C12552
name: --- - Oxethazaine - Oxetacaine
formula: C28H41N3O3
kcf:
ATOM        34
            1   N1c N    22.2653  -17.0218
            2   C1b C    20.8835  -17.0147
            3   C1b C    22.9623  -15.6224
            4   C5a C    24.4138  -15.6294
            5   N1c N    25.0411  -14.4361
            6   C1d C    26.4230  -14.4432
            7   C1a C    24.3562  -13.2361
            8   C1b C    27.1200  -13.2499
            9   C1a C    26.4096  -15.9620
            10  C1a C    27.6112  -15.1337
            11  C8y C    28.5017  -13.2570
            12  C8x C    29.1824  -14.4588
            13  C8x C    30.5643  -14.4659
            14  C8x C    31.2612  -13.2726
            15  C8x C    30.5763  -12.0723
            16  C8x C    29.1944  -12.0654
            17  C1b C    20.1985  -15.8146
            18  O1a O    18.8167  -15.8076
            19  C1b C    22.9503  -18.4280
            20  C5a C    24.3311  -18.4213
            21  N1c N    25.0278  -19.6146
            22  C1d C    26.4098  -19.6079
            23  C1b C    27.1065  -20.8011
            24  C1a C    24.3428  -20.8147
            25  C1a C    26.3969  -17.8136
            26  C1a C    27.5974  -18.9099
            27  C8y C    28.4884  -20.7944
            28  C8x C    29.1806  -21.9902
            29  C8x C    30.5624  -21.9833
            30  C8x C    31.2475  -20.7832
            31  C8x C    30.5507  -19.5899
            32  C8x C    29.1688  -19.5966
            33  O5a O    25.3152  -16.4668
            34  O5a O    25.2384  -17.5767
BOND        35
            1     2  17 1
            2     6   9 1
            3    17  18 1
            4     4   5 1
            5     1  19 1
            6     6  10 1
            7    19  20 1
            8     1   3 1
            9    20  21 1
            10    8  11 1
            11   21  22 1
            12    5   6 1
            13   22  23 1
            14    1   2 1
            15   21  24 1
            16    5   7 1
            17   22  25 1
            18    3   4 1
            19   22  26 1
            20    6   8 1
            21   23  27 1
            22   11  12 2
            23   12  13 1
            24   13  14 2
            25   14  15 1
            26   15  16 2
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 2
            32   32  27 1
            33   16  11 1
            34    4  33 2
            35   20  34 2


entry: C12554
name: --- - Potassium acetate
formula: C2H3O2. K
kcf:
ATOM        5
            1   O6a O    21.9114  -15.1490
            2   C6a C    21.9045  -16.5490
            3   O0  O    23.1132  -17.2552 #-
            4   C1a C    20.6884  -17.2429
            5   Z   K    25.7296  -16.4925 #+
BOND        3
            1     2   3 1
            2     2   4 1
            3     1   2 2


entry: C12557
name: --- - Cefepime hydrochloride - Cefepime dihydrochloride
formula: C19H25N6O5S2. Cl. H2O. HCl
kcf:
ATOM        35
            1   X   Cl   21.3272  -19.0456
            2   X   Cl   31.6399  -14.6384 #-
            3   O0  O    24.4424  -19.0456
            4   C1y C    28.0272  -15.2927
            5   N1y N    28.0272  -16.6834
            6   C2y C    29.2317  -17.3787
            7   C2y C    30.4361  -16.6834
            8   C1x C    30.4361  -15.2927
            9   S2x S    29.2317  -14.5973
            10  C1y C    26.6364  -15.2927
            11  C5x C    26.6364  -16.6834
            12  N1b N    25.4322  -14.5973
            13  C5a C    24.2277  -15.2927
            14  O5a O    24.2277  -16.6834
            15  O5x O    25.4322  -17.3787
            16  C2c C    23.0233  -14.5973
            17  C1b C    31.6590  -17.3898
            18  C8y C    21.7996  -15.3043
            19  N2y N    32.8684  -16.6918 #+
            20  C8x C    20.6680  -14.4729
            21  S2x S    19.5229  -15.2908
            22  C8y C    19.9469  -16.6327
            23  N5x N    21.3540  -16.6440
            24  N2b N    23.0232  -13.1853
            25  O2a O    21.8099  -12.4849
            26  C1a C    20.6160  -13.1743
            27  C6a C    29.2317  -18.7860
            28  O6a O    30.4467  -19.4875
            29  O6a O    28.0183  -19.4867
            30  C1x C    32.8686  -15.2809
            31  C1x C    34.2101  -17.1280
            32  C1x C    35.0395  -15.9867
            33  C1x C    34.2104  -14.8451
            34  C1a C    32.8684  -18.0940
            35  N1a N    19.1036  -17.7737
BOND        35
            1     4   5 1
            2     5   6 1
            3     6   7 2
            4     7   8 1
            5     8   9 1
            6     4   9 1
            7     4  10 1
            8    10  11 1
            9     5  11 1
            10   10  12 1 #Up
            11   12  13 1
            12   13  14 2
            13   11  15 2
            14   13  16 1
            15    7  17 1
            16   16  18 1
            17   17  19 1
            18   18  20 2
            19   20  21 1
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   16  24 2
            24   24  25 1
            25   25  26 1
            26    6  27 1
            27   27  28 1
            28   27  29 2
            29   19  30 1
            30   19  31 1
            31   31  32 1
            32   32  33 1
            33   30  33 1
            34   19  34 1
            35   22  35 1


entry: C12560
name: --- - Saquinavir mesylate - Saquinavir mesilate
formula: C38H50N6O5. CH4SO3
kcf:
ATOM        54
            1   S4a S    36.8301  -20.3041
            2   C1a C    35.4357  -20.2867
            3   O1d O    38.2247  -20.2984
            4   O3c O    36.8301  -18.8980
            5   O3c O    36.8244  -21.7044
            6   N1y N    28.9754  -18.1716
            7   C1y C    30.1832  -17.4690
            8   C1x C    28.9696  -19.5654
            9   C1b C    27.7674  -17.4690
            10  C1x C    31.3853  -18.1716
            11  C5a C    30.1832  -16.0752
            12  C1y C    30.1774  -20.2506
            13  C1c C    26.5596  -18.1658
            14  C1y C    31.3853  -19.5654
            15  N1b N    31.3911  -15.3843
            16  O5a O    28.9870  -15.3784
            17  C1x C    30.1716  -21.6386
            18  C1c C    25.3516  -17.4632
            19  O1a O    26.5537  -19.5596
            20  C1x C    32.5815  -20.2622
            21  C1d C    32.5991  -16.0811
            22  C1x C    31.3737  -22.3470
            23  C1b C    25.3575  -16.0636
            24  N1b N    24.1438  -18.1543
            25  C1x C    32.5699  -21.6560
            26  C8y C    26.5653  -15.3611
            27  C5a C    22.9474  -17.4573
            28  C8x C    27.7733  -14.6641
            29  C8x C    25.3516  -14.6758
            30  C1c C    21.7396  -18.1426
            31  O5a O    22.9474  -16.0579
            32  C8x C    27.7674  -13.2647
            33  C8x C    25.3459  -13.2762
            34  N1b N    20.5318  -17.4457
            35  C1b C    21.7338  -19.8848
            36  C8x C    26.5480  -12.5678
            37  C5a C    19.3238  -18.1369
            38  C5a C    22.9417  -20.5933
            39  C8y C    18.1217  -17.4457
            40  O5a O    19.3238  -19.5304
            41  N1a N    22.9417  -21.9871
            42  O5a O    24.1495  -19.9021
            43  N5x N    16.9080  -18.1310
            44  C8x C    18.1276  -16.0463
            45  C8y C    15.6999  -17.4341
            46  C8x C    16.9196  -15.3436
            47  C8y C    15.7117  -16.0346
            48  C8x C    14.5038  -18.1310
            49  C8x C    14.5038  -15.3378
            50  C8x C    13.2960  -17.4341
            51  C8x C    13.2960  -16.0346
            52  C1a C    33.8061  -16.7780
            53  C1a C    33.2898  -14.8844
            54  C1a C    31.8963  -17.2985
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     6   8 1
            7     6   9 1
            8     7  10 1
            9     7  11 1 #Down
            10    8  12 1
            11    9  13 1
            12   10  14 1
            13   11  15 1
            14   11  16 2
            15   12  17 1
            16   13  18 1
            17   13  19 1 #Up
            18   14  20 1
            19   15  21 1
            20   17  22 1
            21   18  23 1 #Up
            22   18  24 1
            23   20  25 1
            24   23  26 1
            25   24  27 1
            26   26  28 2
            27   26  29 1
            28   27  30 1
            29   27  31 2
            30   28  32 1
            31   29  33 2
            32   30  34 1
            33   30  35 1 #Down
            34   32  36 2
            35   34  37 1
            36   35  38 1
            37   37  39 1
            38   37  40 2
            39   38  41 1
            40   38  42 2
            41   39  43 2
            42   39  44 1
            43   43  45 1
            44   44  46 2
            45   45  47 1
            46   45  48 2
            47   47  49 2
            48   48  50 1
            49   49  51 1
            50   12  14 1
            51   22  25 1
            52   33  36 1
            53   46  47 1
            54   50  51 2
            55   21  52 1
            56   21  53 1
            57   21  54 1


entry: C12564
name: --- - Aripiprazole
formula: C23H27Cl2N3O2
kcf:
ATOM        30
            1   C8y C    21.1093  -20.1077
            2   C8x C    21.1093  -18.7072
            3   C8x C    19.8936  -18.0069
            4   C8x C    19.8936  -20.8080
            5   C8y C    18.6849  -20.1077
            6   C8y C    18.6910  -18.7072
            7   C1x C    16.2652  -18.6969
            8   C5x C    16.2592  -20.0974
            9   N1x N    17.4691  -20.8027
            10  O5x O    15.0434  -20.7924
            11  O2a O    22.3219  -20.8085
            12  C1b C    23.5352  -20.1089
            13  C1b C    24.7476  -20.8099
            14  C1b C    25.9609  -20.1101
            15  C1b C    27.1735  -20.8110
            16  N1y N    28.3868  -20.1115
            17  C1x C    29.5955  -20.8116
            18  C1x C    30.8088  -20.1120
            19  N1y N    30.8094  -18.7115
            20  C1x C    29.5970  -18.0105
            21  C1x C    28.4537  -18.7103
            22  C8y C    32.0227  -18.0119
            23  C8y C    33.2328  -18.7123
            24  C8y C    34.4460  -18.0127
            25  C8x C    34.4467  -16.6123
            26  C8x C    33.2341  -15.9114
            27  C8x C    32.0208  -16.6111
            28  X   Cl   33.2316  -20.1128
            29  X   Cl   35.6585  -18.7137
            30  C1x C    17.4783  -18.0066
BOND        33
            1     5   4 2
            2    14  15 1
            3     5   6 1
            4    15  16 1
            5    30   7 1
            6     7   8 1
            7     8   9 1
            8     9   5 1
            9     4   1 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  16 1
            16    8  10 2
            17   19  22 1
            18    1  11 1
            19    1   2 2
            20   11  12 1
            21    2   3 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  22 1
            28   12  13 1
            29   23  28 1
            30    3   6 2
            31   24  29 1
            32   13  14 1
            33    6  30 1


entry: C12567
name: --- - Magnesium oxide
formula: MgO
kcf:
ATOM        2
            1   Z   Mg   24.9553  -19.0697
            2   O0  O    26.9153  -19.0697
BOND        1
            1     1   2 2


entry: C12568
name: --- - Potassium hydroxide
formula: KOH
kcf:
ATOM        2
            1   Z   K    22.5252  -16.1976
            2   O1a O    23.9252  -16.1976
BOND        1
            1     1   2 1


entry: C12569
name: --- - Sodium hydroxide
formula: Na. OH
kcf:
ATOM        2
            1   Z   Na   25.2417  -18.0953 #+
            2   O0  O    28.7700  -18.1300 #-
BOND        0


entry: C12574
name: --- - Pheniramine maleate
formula: C16H20N2. C4H4O4
kcf:
ATOM        26
            1   C8x C    23.7732  -20.5940
            2   C8x C    23.7732  -22.0189
            3   C8x C    22.5362  -22.7313
            4   C8x C    21.3065  -22.0189
            5   C8y C    21.3065  -20.5940
            6   N5x N    22.5362  -19.8815
            7   C1c C    20.0720  -19.8824
            8   C8y C    18.8386  -20.5959
            9   C1b C    20.0709  -18.4575
            10  C8x C    18.8452  -22.0187
            11  C8x C    17.6119  -22.7320
            12  C8x C    16.3773  -22.0206
            13  C8x C    16.3763  -20.5957
            14  C8x C    17.6098  -19.8822
            15  C1b C    21.3045  -17.7442
            16  N1c N    21.3034  -16.3194
            17  C1a C    22.5368  -15.6061
            18  C1a C    20.0689  -15.6078
            19  C6a C    31.4718  -19.5879
            20  C2b C    30.8228  -18.4682
            21  O6a O    30.8287  -20.7135
            22  O6a O    32.7703  -19.5819
            23  C2b C    29.1284  -18.4741
            24  C6a C    28.4852  -19.5997
            25  O6a O    27.1868  -19.5997
            26  O6a O    29.1403  -20.7194
BOND        26
            1    10  11 1
            2    11  12 2
            3    12  13 1
            4    13  14 2
            5    14   8 1
            6     9  15 1
            7     5   7 1
            8    15  16 1
            9    16  17 1
            10    7   8 1
            11   16  18 1
            12    1   2 2
            13    7   9 1
            14    2   3 1
            15    3   4 2
            16    4   5 1
            17    5   6 2
            18    6   1 1
            19    8  10 2
            20   24  25 1
            21   24  26 2
            22   19  20 1
            23   19  21 1
            24   19  22 2
            25   20  23 2
            26   23  24 1


entry: C12590
name: --- - Pheneturide - Ethylphenacemide
formula: C11H14N2O2
kcf:
ATOM        15
            1   C8x C    20.3777  -17.4031
            2   C8x C    20.3777  -18.8039
            3   C8x C    21.5938  -19.5043
            4   C8y C    22.8027  -18.8039
            5   C8x C    22.8027  -17.4031
            6   C8x C    21.5938  -16.7026
            7   C1c C    24.0164  -19.5035
            8   C5a C    25.2241  -18.7968
            9   N1b N    26.4339  -19.4972
            10  C5a C    27.6437  -18.7968
            11  N1a N    28.8535  -19.4972
            12  C1b C    24.0210  -20.9043
            13  C1a C    25.2364  -21.6006
            14  O5a O    25.2208  -17.3959
            15  O5a O    27.6437  -17.3959
BOND        15
            1     1   2 2
            2     7   8 1
            3     2   3 1
            4     8   9 1
            5     3   4 2
            6     9  10 1
            7     4   5 1
            8    10  11 1
            9     5   6 2
            10    7  12 1
            11    6   1 1
            12   12  13 1
            13    8  14 2
            14    4   7 1
            15   10  15 2


entry: C12599
name: --- - Emtricitabine
formula: C8H10FN3O3S
kcf:
ATOM        16
            1   N4y N    20.6271  -17.7242
            2   C1y C    21.8357  -18.4302
            3   C1y C    24.1069  -18.4302
            4   C1b C    25.3192  -17.7303
            5   O1a O    26.5316  -18.4302
            6   S2x S    23.6712  -19.7608
            7   O2x O    22.9712  -17.6044
            8   C1x C    22.2713  -19.7608
            9   C8x C    20.6373  -16.3318
            10  C8y C    19.4285  -15.6258
            11  C8y C    18.2128  -16.3196
            12  N5x N    18.2057  -17.7194
            13  C8y C    19.4144  -18.4255
            14  N1a N    17.0040  -15.6136
            15  X   F    19.4357  -14.2259
            16  O5x O    19.4114  -19.8253
BOND        17
            1     8   6 1
            2     4   5 1
            3     2   1 1 #Up
            4     3   4 1 #Up
            5     6   3 1
            6     1   9 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12  13 1
            11   13   1 1
            12    3   7 1
            13   11  14 1
            14    7   2 1
            15   10  15 1
            16    2   8 1
            17   13  16 2


entry: C12600
name: --- - Phenolsulfonphthalein - Phenol red
formula: C19H14O5S
kcf:
ATOM        25
            1   C8x C    19.5025  -16.5474
            2   C8x C    19.5025  -17.8920
            3   C8x C    20.6697  -18.5643
            4   C8x C    20.6697  -15.8752
            5   C8y C    21.8302  -16.5474
            6   C8y C    21.8243  -17.8920
            7   C1z C    24.1533  -17.9019
            8   O2x O    24.1600  -16.5574
            9   S2x S    22.9975  -15.8800
            10  C8y C    25.5313  -17.9019
            11  C8y C    24.1533  -19.2799
            12  C8x C    22.9279  -19.9875
            13  C8x C    22.9280  -21.3655
            14  C8y C    24.1214  -22.0544
            15  C8x C    25.3468  -21.3468
            16  C8x C    25.3468  -19.9688
            17  C8x C    26.2181  -19.0917
            18  C8x C    27.5961  -19.0918
            19  C8y C    28.2852  -17.8986
            20  C8x C    27.5984  -16.7087
            21  C8x C    26.2204  -16.7086
            22  O1a O    29.6312  -17.8991
            23  O1a O    24.1215  -23.4293
            24  O3c O    23.9718  -14.9056
            25  O3c O    22.0231  -14.9056
BOND        28
            1     2   3 1
            2     3   6 2
            3     5   4 2
            4     5   6 1
            5     7   8 1
            6     8   9 1
            7     9   5 1
            8     6   7 1
            9     4   1 1
            10    1   2 2
            11    7  10 1
            12    7  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   10  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   10  21 1
            25   19  22 1
            26   14  23 1
            27    9  24 2
            28    9  25 2


entry: C12603
name: --- - Sodium bicarbonate
formula: HCO3. Na
kcf:
ATOM        5
            1   C6a C    25.7819  -18.1786
            2   O6a O    26.4894  -16.9650
            3   O0  O    26.4777  -19.3909 #-
            4   O6a O    24.3845  -18.1657
            5   Z   Na   29.6575  -18.3272 #+
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2


entry: C12609
name: --- - Novobiocin sodium
formula: C31H35N2O11. Na
kcf:
ATOM        45
            1   C8y C    23.5387  -13.9584
            2   C8y C    23.5387  -15.3531
            3   C8y C    22.3329  -13.2669
            4   O7x O    24.7503  -13.2495
            5   C8y C    24.7563  -16.0503
            6   C8x C    22.3329  -16.0561
            7   C8y C    21.1331  -13.9584
            8   C1a C    22.3272  -11.8896
            9   C8y C    25.9678  -13.9467
            10  C8y C    25.9794  -15.3588
            11  O0  O    24.7563  -17.4333 #-
            12  C8x C    21.1331  -15.3531
            13  O2a O    19.9388  -13.2728
            14  O7x O    27.1549  -13.2552
            15  N1b N    27.5863  -15.9616
            16  C1y C    18.7520  -13.9641
            17  C5a C    28.7862  -15.2703
            18  C1y C    18.7520  -15.3588
            19  O2x O    17.5402  -13.2728
            20  C8y C    29.9804  -15.9616
            21  O5a O    28.7862  -13.8930
            22  C1y C    17.5402  -16.0620
            23  O1a O    19.9447  -16.0446
            24  C1z C    16.3462  -13.9641
            25  C8x C    29.9862  -17.3446
            26  C8x C    31.1615  -15.2760
            27  C1y C    16.3462  -15.3588
            28  O7a O    17.5402  -17.4450
            29  C1a C    15.5253  -12.5275
            30  C1a C    14.9223  -14.2416
            31  C8y C    31.1673  -18.0361
            32  C8x C    32.3615  -15.9559
            33  O2a O    15.1462  -16.0446
            34  C7a C    16.3403  -18.1306
            35  C8y C    32.3674  -17.3389
            36  C1b C    31.1673  -19.4121
            37  C1a C    13.7399  -16.0503
            38  N1a N    16.3346  -19.5008
            39  O7a O    15.1462  -17.4393
            40  O1a O    33.5614  -18.0175
            41  C2b C    32.3674  -20.1037
            42  C2c C    32.3674  -21.4808
            43  C1a C    33.5614  -22.1724
            44  C1a C    31.1673  -22.1724
            45  Z   Na   36.4428  -16.9586 #+
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 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 2
            14   10  15 1
            15   16  13 1 #Up
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   18  23 1 #Down
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   22  27 1
            27   22  28 1 #Down
            28   24  29 1
            29   24  30 1
            30   25  31 2
            31   26  32 1
            32   27  33 1 #Up
            33   28  34 1
            34   31  35 1
            35   31  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 2
            39   35  40 1
            40   36  41 1
            41   41  42 2
            42   42  43 1
            43   42  44 1
            44    7  12 1
            45    9  10 1
            46   24  27 1
            47   32  35 2


entry: C12616
name: --- - Sulfamethopyrazine - Sulfalene
formula: C11H12N4O3S
kcf:
ATOM        19
            1   C8y C    28.6970  -17.0550
            2   C8y C    28.6970  -15.6543
            3   N5x N    29.9129  -14.9540
            4   C8x C    31.1217  -15.6543
            5   C8x C    31.1217  -17.0550
            6   N5x N    29.9129  -17.7553
            7   O2a O    27.4845  -14.9533
            8   N1b N    27.4845  -17.7560
            9   S4a S    26.2711  -17.0562
            10  C8y C    25.0584  -17.7572
            11  C8x C    25.0642  -19.1520
            12  C8x C    23.8515  -19.8530
            13  C8y C    22.6381  -19.1534
            14  C8x C    22.6374  -17.7527
            15  C8x C    23.8499  -17.0517
            16  N1a N    21.4256  -19.8544
            17  C1a C    27.4851  -13.5527
            18  O3c O    25.2733  -16.0716
            19  O3c O    27.2610  -16.0716
BOND        20
            1     3   4 2
            2     9  10 1
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     2   7 1
            7    10  11 2
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  10 1
            13    1   2 2
            14   13  16 1
            15    1   8 1
            16    7  17 1
            17    2   3 1
            18    9  18 2
            19    8   9 1
            20    9  19 2


entry: C12621
name: --- - trans-3-Hydroxycinnamate - 3-Coumaric acid
formula: C9H8O3
kcf:
ATOM        12
            1   C8y C    -1.0178   -2.7796
            2   C2b C    -1.0212   -1.9564
            3   C8x C    -1.7362   -3.1930
            4   C8x C    -0.2960   -3.1930
            5   C2b C    -0.3064   -1.5395
            6   C8x C    -1.7362   -4.0307
            7   C8y C    -0.2960   -4.0307
            8   C6a C    -0.3064   -0.7163
            9   C8x C    -1.0178   -4.4510
            10  O6a O     0.4044   -0.3029
            11  O6a O    -1.0281   -0.3064
            12  O1a O     0.4286   -4.4458
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    7   9 1
            12    7  12 1


entry: C12622
name: --- - cis-3-(3-Carboxyethenyl)-3,5-cyclohexadiene-1,2-diol
formula: C9H10O4
kcf:
ATOM        13
            1   C2y C     2.6488   -8.7004
            2   C2b C     2.6454   -7.8772
            3   C2x C     1.9305   -9.1138
            4   C1y C     3.3707   -9.1138
            5   C2b C     3.3603   -7.4603
            6   C2x C     1.9305   -9.9516
            7   C1y C     3.3707   -9.9516
            8   C6a C     3.3603   -6.6371
            9   C2x C     2.6488  -10.3719
            10  O6a O     4.0711   -6.2237
            11  O6a O     2.6385   -6.2272
            12  O1a O     4.0869   -8.6977
            13  O1a O     4.0953  -10.3667
BOND        13
            1     1   3 2
            2     1   4 1
            3     2   5 2
            4     3   6 1
            5     4   7 1
            6     5   8 1
            7     6   9 2
            8     8  10 1
            9     8  11 2
            10    7   9 1
            11    4  12 1 #Up
            12    1   2 1
            13    7  13 1 #Up


entry: C12623
name: --- - trans-2,3-Dihydroxycinnamate
formula: C9H8O4
kcf:
ATOM        13
            1   C8y C     4.5405  -12.5879
            2   C2b C     4.5371  -11.7647
            3   C8x C     3.8221  -13.0013
            4   C8y C     5.2624  -13.0013
            5   C2b C     5.2478  -11.3478
            6   C8x C     3.8221  -13.8349
            7   C8y C     5.2624  -13.8349
            8   C6a C     5.2478  -10.5246
            9   C8x C     4.5405  -14.2552
            10  O6a O     5.9628  -10.1112
            11  O6a O     4.5302  -10.1147
            12  O1a O     5.9785  -12.5852
            13  O1a O     5.9828  -14.2500
BOND        13
            1     1   3 1
            2     1   4 2
            3     2   5 2
            4     3   6 2
            5     4   7 1
            6     5   8 1
            7     6   9 1
            8     8  10 1
            9     8  11 2
            10    7   9 2
            11    4  12 1
            12    1   2 1
            13    7  13 1


entry: C12624
name: --- - 2-Hydroxy-6-ketononatrienedioate
formula: C9H8O6
kcf:
ATOM        15
            1   C5a C     2.8280   -6.2199
            2   C2b C     3.5430   -6.6333
            3   C2b C     2.1138   -6.6333
            4   O5a O     2.8280   -5.3967
            5   C2b C     4.2579   -6.2199
            6   C2b C     1.3988   -6.2199
            7   C2b C     4.9721   -6.6333
            8   C6a C     0.6846   -6.6333
            9   C2c C     5.6871   -6.2199
            10  O6a O    -0.0303   -6.2199
            11  O6a O     0.6846   -7.4600
            12  C6a C     6.3978   -6.6333
            13  O1a O     5.6871   -5.3967
            14  O6a O     6.3978   -7.4600
            15  O6a O     7.1163   -6.2199
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 2


entry: C12625
formula: C25H24O13
name:
--- 
- Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)
- Biochanin A 7-O-beta-D-glucoside 6''-O-malonate

kcf:
ATOM        38
            1   C8y C     5.1147   -6.5262
            2   C8y C     5.1181   -5.7469
            3   C8y C     5.7836   -6.9193
            4   C8y C     4.4457   -6.9158
            5   O2x O     5.7905   -5.3641
            6   C8x C     4.4457   -5.3607
            7   C8y C     6.4629   -6.5296
            8   O5x O     5.7802   -7.6986
            9   C8x C     3.7698   -6.5262
            10  O1a O     4.4457   -7.6952
            11  C8x C     6.4664   -5.7538
            12  C8y C     3.7698   -5.7469
            13  O2a O     3.0974   -5.3572
            14  C1y C     2.2802   -5.8020
            15  O2x O     1.6078   -5.4158
            16  C1y C     2.2802   -6.5814
            17  C1y C     0.9353   -5.8020
            18  C1y C     1.6078   -6.9710
            19  O1a O     2.9526   -6.9710
            20  C1y C     0.9353   -6.5814
            21  C1b C     0.3491   -5.3883
            22  O1a O     1.6112   -7.7503
            23  O1a O     0.2595   -6.9710
            24  O7a O    -0.4164   -5.8020
            25  C7a C    -1.0888   -5.4158
            26  C1b C    -1.7647   -5.8020
            27  O7a O    -1.0888   -4.6365
            28  C6a C    -2.4371   -5.4158
            29  O6a O    -2.4371   -4.6365
            30  O6a O    -3.1072   -5.8020
            31  C8y C     7.1397   -6.9236
            32  C8x C     7.1346   -7.7038
            33  C8x C     7.8114   -8.0979
            34  C8y C     8.4910   -7.7088
            35  C8x C     8.4938   -6.9256
            36  C8x C     7.8171   -6.5316
            37  O2a O     9.1678   -8.1028
            38  C1a C     9.8474   -7.7137
BOND        41
            1     4   9 2
            2     4  10 1
            3     5  11 1
            4     6  12 2
            5    12  13 1
            6    14  13 1 #Up
            7    14  15 1
            8    14  16 1
            9    15  17 1
            10   16  18 1
            11   16  19 1 #Down
            12   17  20 1
            13   17  21 1 #Up
            14   18  22 1 #Up
            15   20  23 1 #Down
            16   21  24 1
            17   24  25 1
            18   25  26 1
            19   25  27 2
            20   26  28 1
            21   28  29 1
            22   28  30 2
            23    7  11 2
            24    9  12 1
            25   18  20 1
            26    7  31 1
            27    1   2 2
            28    1   3 1
            29    1   4 1
            30    2   5 1
            31    2   6 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   36  31 1
            38    3   7 1
            39   34  37 1
            40    3   8 2
            41   37  38 1


entry: C12626
name: --- - Kaempferol 3-O-beta-D-galactoside - Trifolin
formula: C21H20O11
kcf:
ATOM        32
            1   C8y C    30.6064  -53.5443
            2   C8y C    30.6029  -54.3684
            3   C8y C    31.3201  -53.1339
            4   O2x O    29.8926  -53.1339
            5   C8y C    29.8891  -54.7788
            6   O2a O    31.3098  -54.7857
            7   C8x C    31.3201  -52.3132
            8   C8x C    32.0305  -53.5443
            9   C8y C    29.1822  -53.5408
            10  C8y C    29.1788  -54.3650
            11  O5x O    29.8822  -55.6029
            12  C1y C    32.1822  -55.2684
            13  C8x C    32.0305  -51.8960
            14  C8x C    32.7443  -53.1339
            15  C8x C    28.4684  -53.1305
            16  C8y C    28.4684  -54.7753
            17  O2x O    32.1857  -56.0891
            18  C1y C    32.8891  -54.8581
            19  C8y C    32.7443  -52.3132
            20  C8y C    27.7512  -53.5408
            21  C8x C    27.7546  -54.3684
            22  O1a O    28.4684  -55.5995
            23  C1y C    32.8995  -56.4960
            24  C1y C    33.6029  -55.2615
            25  O1a O    32.8857  -54.0339
            26  O1a O    33.4615  -51.8960
            27  O1a O    27.0339  -53.1339
            28  C1y C    33.6064  -56.0822
            29  C1b C    32.9029  -57.3167
            30  O1a O    34.3167  -54.8512
            31  O1a O    34.3201  -56.4926
            32  O1a O    32.1926  -57.7305
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11   12   6 1 #Up
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 1
            19   15  20 2
            20   16  21 2
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 1 #Down
            25   19  26 1
            26   20  27 1
            27   23  28 1
            28   23  29 1 #Up
            29   24  30 1 #Up
            30   28  31 1 #Up
            31   29  32 1
            32    9  10 2
            33   14  19 2
            34   20  21 1
            35   24  28 1


entry: C12627
name: --- - Apigenin 7-O-neohesperidoside - Rhoifolin - Rhoifoloside
formula: C27H30O14
kcf:
ATOM        41
            1   C8y C    22.6324  -29.9242
            2   C8y C    22.6290  -30.7415
            3   O2x O    23.3428  -29.5208
            4   C8x C    21.9359  -29.5173
            5   C8y C    23.3359  -31.1484
            6   C8y C    21.9359  -31.1449
            7   C8y C    24.0428  -29.9277
            8   C8y C    21.2255  -29.9242
            9   C8x C    24.0393  -30.7449
            10  O5x O    23.3324  -31.9587
            11  C8x C    21.2255  -30.7415
            12  O1a O    21.9359  -31.9553
            13  O2a O    20.5221  -29.5139
            14  C1y C    19.6704  -29.9415
            15  C1y C    19.6704  -30.7518
            16  O2x O    18.9704  -29.5346
            17  O2a O    20.3600  -31.3242
            18  C1y C    18.9704  -31.1622
            19  C1y C    18.2635  -29.9415
            20  C1y C    20.3600  -32.5449
            21  C1y C    18.2635  -30.7518
            22  O1a O    18.9738  -31.9725
            23  C1b C    17.5635  -29.5346
            24  C1y C    21.0635  -32.9484
            25  O2x O    19.6566  -32.9484
            26  O1a O    17.5635  -31.1622
            27  O1a O    16.8566  -29.9380
            28  C1y C    21.0635  -33.7656
            29  O1a O    21.7669  -32.5449
            30  C1y C    19.6566  -33.7656
            31  C1y C    20.3600  -34.1691
            32  O1a O    21.7669  -34.1691
            33  C1a C    18.9531  -34.1691
            34  O1a O    20.3600  -34.9829
            35  C8y C    24.7497  -29.5277
            36  C8x C    25.4462  -29.9380
            37  C8x C    24.7497  -28.7174
            38  C8x C    26.1531  -29.5346
            39  C8x C    25.4566  -28.3139
            40  C8y C    26.1566  -28.7242
            41  O1a O    26.8635  -28.3174
BOND        45
            1     4   8 2
            2     5   9 1
            3     5  10 2
            4     6  11 2
            5     6  12 1
            6     8  13 1
            7    14  13 1 #Up
            8    14  15 1
            9    14  16 1
            10   15  17 1 #Down
            11   15  18 1
            12   16  19 1
            13   20  17 1 #Up
            14   18  21 1
            15   18  22 1 #Up
            16   19  23 1 #Up
            17   20  24 1
            18   20  25 1
            19   21  26 1 #Down
            20   23  27 1
            21   24  28 1
            22   24  29 1 #Down
            23   25  30 1
            24   28  31 1
            25   28  32 1 #Down
            26   30  33 1 #Down
            27   31  34 1 #Up
            28    7   9 2
            29    8  11 1
            30   19  21 1
            31   30  31 1
            32    7  35 1
            33    1   2 2
            34    1   3 1
            35    1   4 1
            36    2   5 1
            37    2   6 1
            38    3   7 1
            39   35  36 2
            40   35  37 1
            41   36  38 1
            42   37  39 2
            43   38  40 2
            44   40  41 1
            45   39  40 1


entry: C12628
name: --- - Vitexin 2''-O-beta-L-rhamnoside - 2''-O-Rhamnosylvitexin - Vitexin 2''-rhamnoside
formula: C27H30O14
kcf:
ATOM        41
            1   C1y C     0.6161  -20.0500
            2   C1y C    -0.0992  -19.6389
            3   C1y C    -0.1002  -18.8139
            4   C1y C     0.6137  -18.4005
            5   C1y C     1.3287  -18.8121
            6   O2x O     1.3297  -19.6371
            7   C1b C     2.0427  -18.3987
            8   O1a O     2.0416  -17.5737
            9   O1a O     0.6127  -17.5755
            10  O1a O    -0.8152  -18.4023
            11  O2a O    -0.8130  -20.0526
            12  C1y C    -1.5281  -19.6413
            13  C1y C    -2.2366  -20.0558
            14  C1y C    -2.9517  -19.6445
            15  C1y C    -2.9531  -18.8195
            16  C1y C    -2.2393  -18.4058
            17  O2x O    -1.5242  -18.8172
            18  C1a C    -2.2407  -17.5809
            19  O1a O    -3.6682  -18.4082
            20  O1a O    -3.6655  -20.0582
            21  O1a O    -2.2335  -20.8808
            22  C8y C     0.6208  -20.8750
            23  C8y C    -0.0958  -21.2917
            24  C8x C    -0.0958  -22.1167
            25  C8y C     0.6204  -22.5292
            26  C8y C     1.3324  -21.2917
            27  C8y C     1.3288  -22.1167
            28  C8y C     2.0415  -22.5322
            29  C8x C     2.7578  -22.1228
            30  C8y C     2.7613  -21.2978
            31  O2x O     2.0486  -20.8822
            32  C8y C     3.4775  -20.8883
            33  C8x C     4.1880  -21.3058
            34  C8x C     4.9043  -20.8964
            35  C8y C     4.9078  -20.0714
            36  C8x C     4.1951  -19.6558
            37  C8x C     3.4789  -20.0653
            38  O5x O     2.0380  -23.3572
            39  O1a O     0.6223  -23.3542
            40  O1a O    -0.8101  -20.8788
            41  O1a O     5.6240  -19.6619
BOND        45
            1    14  20 1 #Down
            2     3  10 1 #Up
            3    13  21 1 #Down
            4     4   5 1
            5     1  22 1 #Up
            6     2  11 1 #Down
            7     5   6 1
            8    12  11 1 #Up
            9    23  24 2
            10   24  25 1
            11   25  27 2
            12   26  22 2
            13   22  23 1
            14    6   1 1
            15    5   7 1 #Up
            16    1   2 1
            17    7   8 1
            18   12  13 1
            19   26  27 1
            20   27  28 1
            21   28  29 1
            22   29  30 2
            23   30  31 1
            24   31  26 1
            25   13  14 1
            26   30  32 1
            27   14  15 1
            28   15  16 1
            29   16  17 1
            30   17  12 1
            31    2   3 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36   36  37 2
            37   37  32 1
            38   16  18 1 #Down
            39   28  38 2
            40    4   9 1 #Down
            41   25  39 1
            42   15  19 1 #Up
            43   23  40 1
            44    3   4 1
            45   35  41 1


entry: C12629
formula: C28H32O14
name:
--- 
- 7-O-Methylvitexin 2''-O-beta-L-rhamnoside
- 2''-O-Rhamnosylisoswertisin
- Isoswertisin 2''-rhamnoside

kcf:
ATOM        42
            1   C1y C    13.1703  -20.3833
            2   C1y C    12.4550  -19.9723
            3   C1y C    12.4539  -19.1473
            4   C1y C    13.1679  -18.7339
            5   C1y C    13.8829  -19.1455
            6   O2x O    13.8839  -19.9705
            7   C1b C    14.5968  -18.7321
            8   O1a O    14.5958  -17.9071
            9   O1a O    13.1668  -17.9089
            10  O1a O    11.7389  -18.7357
            11  O2a O    11.7412  -20.3859
            12  C1y C    11.0260  -19.9746
            13  C1y C    10.3176  -20.3892
            14  C1y C     9.6024  -19.9779
            15  C1y C     9.6011  -19.1529
            16  C1y C    10.3149  -18.7392
            17  O2x O    11.0300  -19.1505
            18  C1a C    10.3135  -17.9142
            19  O1a O     8.8859  -18.7415
            20  O1a O     8.8886  -20.3915
            21  O1a O    10.3206  -21.2142
            22  C8y C    13.1750  -21.2083
            23  C8y C    12.4583  -21.6250
            24  C8x C    12.4583  -22.4500
            25  C8y C    13.1745  -22.8625
            26  C8y C    13.8865  -21.6250
            27  C8y C    13.8830  -22.4500
            28  C8y C    14.5957  -22.8655
            29  C8x C    15.3119  -22.4561
            30  C8y C    15.3155  -21.6311
            31  O2x O    14.6028  -21.2156
            32  C8y C    16.0317  -21.2217
            33  C8x C    16.7422  -21.6391
            34  C8x C    17.4584  -21.2297
            35  C8y C    17.4620  -20.4047
            36  C8x C    16.7493  -19.9892
            37  C8x C    16.0330  -20.3986
            38  O5x O    14.5922  -23.6905
            39  O1a O    13.1765  -23.6875
            40  O2a O    11.7441  -21.2121
            41  O1a O    18.1782  -19.9953
            42  C1a C    11.0294  -21.6243
BOND        46
            1     3  10 1 #Up
            2    13  21 1 #Down
            3     4   5 1
            4     1  22 1 #Up
            5     2  11 1 #Down
            6     5   6 1
            7    12  11 1 #Up
            8    23  24 2
            9    24  25 1
            10   25  27 2
            11   26  22 2
            12   22  23 1
            13    6   1 1
            14    5   7 1 #Up
            15    1   2 1
            16    7   8 1
            17   12  13 1
            18   26  27 1
            19   27  28 1
            20   28  29 1
            21   29  30 2
            22   30  31 1
            23   31  26 1
            24   13  14 1
            25   30  32 1
            26   14  15 1
            27   15  16 1
            28   16  17 1
            29   17  12 1
            30    2   3 1
            31   32  33 2
            32   33  34 1
            33   34  35 2
            34   35  36 1
            35   36  37 2
            36   37  32 1
            37   16  18 1 #Down
            38   28  38 2
            39    4   9 1 #Down
            40   25  39 1
            41   15  19 1 #Up
            42   23  40 1
            43    3   4 1
            44   35  41 1
            45   14  20 1 #Down
            46   40  42 1


entry: C12630
name: --- - Luteolin 7-O-neohesperidoside - Scolymoside - Veronicastroside
formula: C27H30O15
kcf:
ATOM        42
            1   C8y C    32.4241  -37.1575
            2   C8y C    32.4207  -37.9748
            3   O2x O    33.1345  -36.7541
            4   C8x C    31.7276  -36.7506
            5   C8y C    33.1276  -38.3817
            6   C8y C    31.7276  -38.3782
            7   C8y C    33.8345  -37.1610
            8   C8y C    31.0172  -37.1575
            9   C8x C    33.8310  -37.9782
            10  O5x O    33.1241  -39.1920
            11  C8x C    31.0172  -37.9748
            12  O1a O    31.7276  -39.1886
            13  O2a O    30.3138  -36.7472
            14  C1y C    29.4621  -37.1748
            15  C1y C    29.4621  -37.9851
            16  O2x O    28.7621  -36.7679
            17  O2a O    30.1517  -38.5575
            18  C1y C    28.7621  -38.3955
            19  C1y C    28.0552  -37.1748
            20  C1y C    30.1517  -39.7782
            21  C1y C    28.0552  -37.9851
            22  O1a O    28.7655  -39.2058
            23  C1b C    27.3552  -36.7679
            24  C1y C    30.8552  -40.1817
            25  O2x O    29.4483  -40.1817
            26  O1a O    27.3552  -38.3955
            27  O1a O    26.6483  -37.1713
            28  C1y C    30.8552  -40.9989
            29  O1a O    31.5586  -39.7782
            30  C1y C    29.4483  -40.9989
            31  C1y C    30.1517  -41.4024
            32  O1a O    31.5586  -41.4024
            33  C1a C    28.7448  -41.4024
            34  O1a O    30.1517  -42.2162
            35  C8y C    34.5414  -36.7610
            36  C8x C    35.2379  -37.1713
            37  C8x C    34.5414  -35.9507
            38  C8y C    35.9448  -36.7679
            39  C8x C    35.2483  -35.5472
            40  C8y C    35.9483  -35.9575
            41  O1a O    36.6552  -35.5507
            42  O1a O    36.6573  -37.1838
BOND        46
            1     4   8 2
            2     5   9 1
            3     5  10 2
            4     6  11 2
            5     6  12 1
            6     8  13 1
            7    14  13 1 #Up
            8    14  15 1
            9    14  16 1
            10   15  17 1 #Down
            11   15  18 1
            12   16  19 1
            13   20  17 1 #Up
            14   18  21 1
            15   18  22 1 #Up
            16   19  23 1 #Up
            17   20  24 1
            18   20  25 1
            19   21  26 1 #Down
            20   23  27 1
            21   24  28 1
            22   24  29 1 #Down
            23   25  30 1
            24   28  31 1
            25   28  32 1 #Down
            26   30  33 1 #Down
            27   31  34 1 #Up
            28    7   9 2
            29    8  11 1
            30   19  21 1
            31   30  31 1
            32    7  35 1
            33    1   2 2
            34    1   3 1
            35    1   4 1
            36    2   5 1
            37    2   6 1
            38    3   7 1
            39   35  36 2
            40   35  37 1
            41   36  38 1
            42   37  39 2
            43   38  40 2
            44   40  41 1
            45   39  40 1
            46   38  42 1


entry: C12631
name: --- - 2-Hydroxy-2,3-dihydrogenistein
formula: C15H12O6
kcf:
ATOM        21
            1   C8y C     6.4917  -51.6792
            2   C8x C     6.4917  -52.5042
            3   C8y C     7.2079  -52.9167
            4   C8x C     7.2079  -51.2667
            5   C8y C     7.9199  -51.6792
            6   C8y C     7.9163  -52.5042
            7   C5x C     8.6290  -52.9197
            8   C1y C     9.3453  -52.5103
            9   C1y C     9.3488  -51.6853
            10  O2x O     8.6361  -51.2697
            11  O5x O     8.6255  -53.7447
            12  O1a O     7.2098  -53.7417
            13  O1a O     5.7774  -51.2663
            14  C8y C    10.0580  -52.9258
            15  C8x C    10.0503  -53.7499
            16  C8x C    10.7630  -54.1654
            17  C8y C    11.4792  -53.7560
            18  C8x C    11.4827  -52.9310
            19  C8x C    10.7700  -52.5155
            20  O1a O    12.1919  -54.1715
            21  O1a O    10.0650  -51.2758
BOND        23
            1     7  11 2
            2     1   2 2
            3     3  12 1
            4     2   3 1
            5     1  13 1
            6     3   6 2
            7     8  14 1
            8     5   4 2
            9     4   1 1
            10    5   6 1
            11    6   7 1
            12    7   8 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   19  14 1
            19    8   9 1
            20   17  20 1
            21    9  10 1
            22    9  21 1 #Either
            23   10   5 1


entry: C12632
formula: C27H26O18
name:
--- 
- Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]
- Luteolin 7-O-beta-D-diglucuronide

kcf:
ATOM        45
            1   C8y C     6.3699   -4.2700
            2   C8y C     6.3665   -5.0873
            3   O2x O     7.0803   -3.8666
            4   C8x C     5.6734   -3.8631
            5   C8y C     7.0734   -5.4942
            6   C8y C     5.6734   -5.4907
            7   C8y C     7.7803   -4.2735
            8   C8y C     4.9630   -4.2700
            9   C8x C     7.7768   -5.0907
            10  O5x O     7.0699   -6.3045
            11  C8x C     4.9630   -5.0873
            12  O1a O     5.6734   -6.3011
            13  O2a O     4.2596   -3.8597
            14  C1y C     3.4079   -4.2873
            15  C1y C     3.4079   -5.0976
            16  O2x O     2.7079   -3.8804
            17  O2a O     4.0975   -5.6700
            18  C1y C     2.7079   -5.5080
            19  C1y C     2.0010   -4.2873
            20  C1y C     4.0975   -6.8907
            21  C1y C     2.0010   -5.0976
            22  O1a O     2.7113   -6.3183
            23  C6a C     1.3010   -3.8804
            24  C1y C     4.8010   -7.2942
            25  O2x O     3.3941   -7.2942
            26  O1a O     1.3010   -5.5080
            27  O6a O     0.5941   -4.2838
            28  C1y C     4.8010   -8.1114
            29  O1a O     5.5044   -6.8907
            30  C1y C     3.3941   -8.1114
            31  C1y C     4.0975   -8.5149
            32  O1a O     5.5044   -8.5149
            33  C6a C     2.6906   -8.5149
            34  O1a O     4.0975   -9.3287
            35  C8y C     8.4872   -3.8735
            36  C8x C     9.1837   -4.2838
            37  C8x C     8.4872   -3.0632
            38  C8y C     9.8906   -3.8804
            39  C8x C     9.1941   -2.6597
            40  C8y C     9.8941   -3.0700
            41  O1a O    10.6010   -2.6632
            42  O6a O     1.9773   -8.1004
            43  O6a O     2.6883   -9.3399
            44  O6a O     1.3043   -3.0554
            45  O1a O    10.6032   -4.2963
BOND        49
            1     6  11 2
            2     6  12 1
            3     8  13 1
            4    14  13 1 #Up
            5    14  15 1
            6    14  16 1
            7    15  17 1 #Down
            8    15  18 1
            9    16  19 1
            10   20  17 1 #Up
            11   18  21 1
            12   18  22 1 #Up
            13   19  23 1 #Up
            14   20  24 1
            15   20  25 1
            16   21  26 1 #Down
            17   23  27 2
            18   24  28 1
            19   24  29 1 #Down
            20   25  30 1
            21   28  31 1
            22   28  32 1 #Up
            23   30  33 1 #Up
            24   31  34 1 #Down
            25    7   9 2
            26    8  11 1
            27   19  21 1
            28   30  31 1
            29    7  35 1
            30    1   2 2
            31    1   3 1
            32    1   4 1
            33    2   5 1
            34    2   6 1
            35    3   7 1
            36   35  36 2
            37   35  37 1
            38   36  38 1
            39   37  39 2
            40   38  40 2
            41   40  41 1
            42   39  40 1
            43   33  42 1
            44    4   8 2
            45   33  43 2
            46    5   9 1
            47   23  44 1
            48    5  10 2
            49   38  45 1


entry: C12633
name: --- - Laricitrin - 3'-O-Methylmyricetin
formula: C16H12O8
kcf:
ATOM        24
            1   C8y C    27.1875  -27.2958
            2   C8x C    27.1875  -28.1208
            3   C8y C    27.9037  -28.5333
            4   C8x C    27.9037  -26.8833
            5   C8y C    28.6157  -27.2958
            6   C8y C    28.6122  -28.1208
            7   C8y C    29.3249  -28.5364
            8   C8y C    30.0411  -28.1269
            9   C8y C    30.0446  -27.3019
            10  O2x O    29.3319  -26.8864
            11  C8y C    30.7608  -26.8925
            12  C8x C    31.4714  -27.3100
            13  C8y C    32.1876  -26.9005
            14  C8y C    32.1911  -26.0755
            15  C8y C    31.4784  -25.6600
            16  C8x C    30.7622  -26.0694
            17  O1a O    31.4819  -24.8350
            18  O1a O    32.9073  -25.6661
            19  O2a O    32.9003  -27.3161
            20  C1a C    33.6165  -26.9066
            21  O1a O    30.7538  -28.5425
            22  O5x O    29.3214  -29.3614
            23  O1a O    26.4732  -26.8830
            24  O1a O    27.9056  -29.3583
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4     5   4 2
            5     4   1 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14  15 1
            10   15  16 2
            11   16  11 1
            12    5   6 1
            13   15  17 1
            14    6   7 1
            15   14  18 1
            16    7   8 1
            17   13  19 1
            18    8   9 2
            19   19  20 1
            20    9  10 1
            21    8  21 1
            22   10   5 1
            23    7  22 2
            24    1  23 1
            25    9  11 1
            26    3  24 1


entry: C12634
formula: C27H30O16
name:
--- 
- Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside
- Kaempferol-3-O-beta-D-sophoroside
- Sophoraflavonoloside

kcf:
ATOM        43
            1   O2x O    -0.6884  -15.0008
            2   C1y C    -0.6884  -15.8258
            3   C1y C     0.0278  -16.2383
            4   C1y C     0.7398  -15.8258
            5   C1y C     0.7398  -15.0008
            6   C1y C     0.0278  -14.5883
            7   O2a O     0.0288  -13.7633
            8   C1b C    -1.4027  -16.2387
            9   O1a O     1.4546  -16.2378
            10  O2a O     1.4546  -14.5888
            11  O1a O     0.0288  -17.0633
            12  C1y C     2.1687  -15.0019
            13  O2x O     2.1648  -15.8257
            14  C1y C     2.8790  -16.2387
            15  C1y C     3.5938  -15.8268
            16  C1y C     3.5944  -15.0018
            17  C1y C     2.8802  -14.5887
            18  C1b C     2.8784  -17.0637
            19  O1a O     2.1636  -17.4757
            20  O1a O     4.3079  -16.2398
            21  O1a O     4.3092  -14.5898
            22  O1a O     2.8795  -13.7637
            23  O1a O    -1.4023  -17.0637
            24  C8y C    -3.5375  -12.5167
            25  C8x C    -3.5375  -13.3417
            26  C8y C    -2.8213  -13.7542
            27  C8x C    -2.8213  -12.1042
            28  C8y C    -2.1093  -12.5167
            29  C8y C    -2.1128  -13.3417
            30  C8y C    -1.4001  -13.7572
            31  C8y C    -0.6839  -13.3478
            32  C8y C    -0.6804  -12.5228
            33  O2x O    -1.3931  -12.1072
            34  C8y C     0.0358  -12.1133
            35  O5x O    -1.4036  -14.5822
            36  O1a O    -4.2518  -12.1038
            37  O1a O    -2.8194  -14.5792
            38  C8x C     0.7464  -12.5308
            39  C8x C     1.4626  -12.1214
            40  C8y C     1.4661  -11.2964
            41  C8x C     0.7534  -10.8808
            42  C8x C     0.0372  -11.2903
            43  O1a O     2.1823  -10.8869
BOND        47
            1    16  21 1 #Up
            2     4   5 1
            3    17  22 1 #Down
            4     3  11 1 #Down
            5     8  23 1
            6     5   6 1
            7    12  10 1 #Up
            8     6   1 1
            9    24  25 2
            10   25  26 1
            11   26  29 2
            12   28  27 2
            13   27  24 1
            14    6   7 1 #Up
            15    1   2 1
            16    2   8 1 #Up
            17   12  13 1
            18   13  14 1
            19   14  15 1
            20   28  29 1
            21   29  30 1
            22   30  31 1
            23   31  32 2
            24   32  33 1
            25   33  28 1
            26   15  16 1
            27   32  34 1
            28   31   7 1
            29   16  17 1
            30   30  35 2
            31   17  12 1
            32   24  36 1
            33    2   3 1
            34   26  37 1
            35   14  18 1 #Up
            36    4   9 1 #Up
            37   18  19 1
            38    3   4 1
            39   15  20 1 #Down
            40   34  38 2
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   42  34 1
            46    5  10 1 #Down
            47   40  43 1


entry: C12635
formula: C33H40O21
name:
--- 
- Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside
- Kaempferol 3-sophorotrioside

kcf:
ATOM        54
            1   O2x O    10.4282  -15.4008
            2   C1y C    10.4282  -16.2258
            3   C1y C    11.1444  -16.6383
            4   C1y C    11.8564  -16.2258
            5   C1y C    11.8564  -15.4008
            6   C1y C    11.1444  -14.9883
            7   O2a O    11.1455  -14.1633
            8   C1b C     9.7140  -16.6387
            9   O1a O    12.5712  -16.6378
            10  O2a O    12.5712  -14.9888
            11  O1a O    11.1455  -17.4633
            12  C1y C    13.2854  -15.4019
            13  O2x O    13.2815  -16.2257
            14  C1y C    13.9957  -16.6387
            15  C1y C    14.7104  -16.2268
            16  C1y C    14.7110  -15.4018
            17  C1y C    13.9969  -14.9887
            18  C1b C    13.9950  -17.4637
            19  O1a O    13.2803  -17.8757
            20  O1a O    15.4246  -16.6398
            21  O1a O    15.4258  -14.9898
            22  O2a O    13.9962  -14.1637
            23  O1a O     9.7144  -17.4637
            24  C1y C    14.7103  -13.7506
            25  O2x O    15.4235  -14.1640
            26  C1y C    16.1376  -13.7509
            27  C1y C    16.1369  -12.9259
            28  C1y C    15.4220  -12.5140
            29  C1y C    14.7079  -12.9271
            30  C1b C    16.8524  -14.1628
            31  O1a O    16.8531  -14.9878
            32  O1a O    16.8510  -12.5128
            33  O1a O    15.4213  -11.6890
            34  O1a O    13.9927  -12.5160
            35  C8y C     7.5792  -12.9167
            36  C8x C     7.5792  -13.7417
            37  C8y C     8.2954  -14.1542
            38  C8x C     8.2954  -12.5042
            39  C8y C     9.0074  -12.9167
            40  C8y C     9.0038  -13.7417
            41  C8y C     9.7165  -14.1572
            42  C8y C    10.4328  -13.7478
            43  C8y C    10.4363  -12.9228
            44  O2x O     9.7236  -12.5072
            45  C8y C    11.1525  -12.5133
            46  C8x C    11.8630  -12.9308
            47  C8x C    12.5793  -12.5214
            48  C8y C    12.5828  -11.6964
            49  C8x C    11.8701  -11.2808
            50  C8x C    11.1539  -11.6903
            51  O1a O    13.2990  -11.2869
            52  O5x O     9.7130  -14.9822
            53  O1a O     8.2973  -14.9792
            54  O1a O     6.8649  -12.5038
BOND        59
            1     1   2 1
            2    24  25 1
            3    25  26 1
            4    26  27 1
            5    27  28 1
            6    28  29 1
            7    29  24 1
            8     2   8 1 #Up
            9    26  30 1 #Up
            10   12  13 1
            11   30  31 1
            12   13  14 1
            13   27  32 1 #Down
            14   14  15 1
            15   28  33 1 #Up
            16   15  16 1
            17   29  34 1 #Down
            18   16  17 1
            19   17  12 1
            20    2   3 1
            21   14  18 1 #Up
            22   35  36 2
            23   36  37 1
            24   37  40 2
            25   39  38 2
            26   38  35 1
            27    4   9 1 #Up
            28   18  19 1
            29    3   4 1
            30   15  20 1 #Down
            31    5  10 1 #Down
            32   16  21 1 #Up
            33   39  40 1
            34   40  41 1
            35   41  42 1
            36   42  43 2
            37   43  44 1
            38   44  39 1
            39    4   5 1
            40   43  45 1
            41   17  22 1 #Down
            42    3  11 1 #Down
            43    8  23 1
            44    5   6 1
            45   24  22 1 #Up
            46   45  46 2
            47   46  47 1
            48   47  48 2
            49   48  49 1
            50   49  50 2
            51   50  45 1
            52   12  10 1 #Up
            53   48  51 1
            54   42   7 1
            55    6   1 1
            56   41  52 2
            57   37  53 1
            58    6   7 1 #Up
            59   35  54 1


entry: C12636
formula: C42H46O23
name:
--- 
- Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)- beta-D-glucoside]

kcf:
ATOM        65
            1   O2x O    22.5699  -16.0841
            2   C1y C    22.5699  -16.9091
            3   C1y C    23.2861  -17.3216
            4   C1y C    23.9981  -16.9091
            5   C1y C    23.9981  -16.0841
            6   C1y C    23.2861  -15.6716
            7   O2a O    23.2871  -14.8466
            8   C1b C    21.8556  -17.3220
            9   O1a O    24.7129  -17.3211
            10  O2a O    24.7129  -15.6722
            11  O1a O    23.2871  -18.1466
            12  C1y C    25.4270  -16.0852
            13  O2x O    25.4232  -16.9090
            14  C1y C    26.1373  -17.3221
            15  C1y C    26.8521  -16.9101
            16  C1y C    26.8527  -16.0851
            17  C1y C    26.1385  -15.6721
            18  C1b C    26.1367  -18.1471
            19  O1a O    25.4219  -18.5590
            20  O1a O    27.5663  -17.3231
            21  O1a O    27.5675  -15.6731
            22  O2a O    26.1378  -14.8471
            23  O1a O    21.8561  -18.1470
            24  C1y C    26.8519  -14.4339
            25  O2x O    27.5651  -14.8473
            26  C1y C    28.2792  -14.4342
            27  C1y C    28.2785  -13.6092
            28  C1y C    27.5637  -13.1973
            29  C1y C    26.8496  -13.6105
            30  C1b C    28.9941  -14.8461
            31  O7a O    28.9948  -15.6711
            32  O1a O    28.9926  -13.1961
            33  O1a O    27.5630  -12.3723
            34  O1a O    26.1343  -13.1993
            35  C7a C    29.7096  -16.0830
            36  O7a O    29.7103  -16.9080
            37  C2b C    30.4237  -15.6699
            38  C2b C    31.1386  -16.0817
            39  C8y C    31.8527  -15.6686
            40  C8x C    32.5642  -16.0820
            41  C8x C    33.2783  -15.6688
            42  C8y C    33.2776  -14.8438
            43  C8x C    32.5627  -14.4320
            44  C8x C    31.8486  -14.8451
            45  O1a O    33.9917  -14.4307
            46  C8y C    19.7208  -13.6000
            47  C8x C    19.7208  -14.4250
            48  C8y C    20.4370  -14.8375
            49  C8x C    20.4370  -13.1875
            50  C8y C    21.1490  -13.6000
            51  C8y C    21.1455  -14.4250
            52  C8y C    21.8582  -14.8405
            53  C8y C    22.5744  -14.4311
            54  C8y C    22.5780  -13.6061
            55  O2x O    21.8653  -13.1906
            56  C8y C    23.2942  -13.1967
            57  C8x C    24.0047  -13.6141
            58  C8x C    24.7209  -13.2047
            59  C8y C    24.7245  -12.3797
            60  C8x C    24.0118  -11.9642
            61  C8x C    23.2955  -12.3736
            62  O1a O    25.4407  -11.9703
            63  O5x O    21.8547  -15.6655
            64  O1a O    20.4390  -15.6625
            65  O1a O    19.0066  -13.1871
BOND        71
            1    13  14 1
            2    27  32 1 #Down
            3    14  15 1
            4    28  33 1 #Up
            5    15  16 1
            6    29  34 1 #Down
            7    16  17 1
            8    31  35 1
            9    17  12 1
            10   35  36 2
            11    2   3 1
            12   35  37 1
            13   14  18 1 #Up
            14   37  38 2
            15    4   9 1 #Up
            16   38  39 1
            17   18  19 1
            18    3   4 1
            19   15  20 1 #Down
            20    5  10 1 #Down
            21   16  21 1 #Up
            22   39  40 2
            23   40  41 1
            24   41  42 2
            25   42  43 1
            26   43  44 2
            27   44  39 1
            28    4   5 1
            29   42  45 1
            30   17  22 1 #Down
            31    3  11 1 #Down
            32    8  23 1
            33    5   6 1
            34   46  47 2
            35   47  48 1
            36   48  51 2
            37   50  49 2
            38   49  46 1
            39   24  22 1 #Up
            40   12  10 1 #Up
            41    6   1 1
            42    6   7 1 #Up
            43    1   2 1
            44   50  51 1
            45   51  52 1
            46   52  53 1
            47   53  54 2
            48   54  55 1
            49   55  50 1
            50   24  25 1
            51   54  56 1
            52   25  26 1
            53   26  27 1
            54   27  28 1
            55   28  29 1
            56   29  24 1
            57   56  57 2
            58   57  58 1
            59   58  59 2
            60   59  60 1
            61   60  61 2
            62   61  56 1
            63    2   8 1 #Up
            64   59  62 1
            65   53   7 1
            66   26  30 1 #Up
            67   52  63 2
            68   12  13 1
            69   48  64 1
            70   30  31 1
            71   46  65 1


entry: C12637
name: --- - Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]
formula: C26H28O16
kcf:
ATOM        42
            1   O2x O     0.3782   -3.3841
            2   C1y C     0.3782   -4.2091
            3   C1y C     1.0944   -4.6216
            4   C1y C     1.8064   -4.2091
            5   C1y C     1.8064   -3.3841
            6   C1y C     1.0944   -2.9716
            7   O2a O     2.5212   -2.9722
            8   C1y C     3.2354   -3.3852
            9   O2x O     3.2315   -4.2090
            10  C1x C     3.9457   -4.6221
            11  C1y C     4.6604   -4.2101
            12  C1y C     4.6610   -3.3851
            13  C1y C     3.9469   -2.9721
            14  C1b C    -0.3360   -4.6220
            15  O1a O    -0.3356   -5.4470
            16  O1a O     1.0955   -5.4466
            17  O1a O     2.5212   -4.6211
            18  O2a O     1.0955   -2.1466
            19  O1a O     3.9462   -2.1471
            20  O1a O     5.3758   -2.9731
            21  O1a O     5.3746   -4.6231
            22  C8y C    -2.4708   -0.9000
            23  C8x C    -2.4708   -1.7250
            24  C8y C    -1.7546   -2.1375
            25  C8x C    -1.7546   -0.4875
            26  C8y C    -1.0426   -0.9000
            27  C8y C    -1.0462   -1.7250
            28  C8y C    -0.3335   -2.1405
            29  C8y C     0.3828   -1.7311
            30  C8y C     0.3863   -0.9061
            31  O2x O    -0.3264   -0.4906
            32  C8y C     1.1025   -0.4967
            33  C8x C     1.8130   -0.9141
            34  C8y C     2.5293   -0.5047
            35  C8y C     2.5328    0.3203
            36  C8x C     1.8201    0.7358
            37  C8x C     1.1039    0.3264
            38  O1a O     3.2490    0.7297
            39  O5x O    -0.3370   -2.9655
            40  O1a O    -1.7527   -2.9625
            41  O1a O    -3.1851   -0.4871
            42  O1a O     3.2420   -0.9202
BOND        46
            1     5   6 1
            2    11  21 1 #Up
            3     6   1 1
            4     8   9 1
            5     9  10 1
            6    10  11 1
            7    22  23 2
            8    23  24 1
            9    24  27 2
            10   26  25 2
            11   25  22 1
            12   11  12 1
            13   12  13 1
            14   13   8 1
            15    2  14 1 #Up
            16    5   7 1 #Down
            17   26  27 1
            18   27  28 1
            19   28  29 1
            20   29  30 2
            21   30  31 1
            22   31  26 1
            23   14  15 1
            24   30  32 1
            25    1   2 1
            26    3  16 1 #Down
            27    8   7 1 #Down
            28    4  17 1 #Up
            29    2   3 1
            30   32  33 2
            31   33  34 1
            32   34  35 2
            33   35  36 1
            34   36  37 2
            35   37  32 1
            36    6  18 1 #Up
            37   35  38 1
            38   29  18 1
            39    3   4 1
            40   28  39 2
            41   13  19 1 #Up
            42   24  40 1
            43    4   5 1
            44   22  41 1
            45   12  20 1 #Down
            46   34  42 1


entry: C12638
formula: C24H22O15
name:
--- 
- Quercetin 3-O-(6-O-malonyl-beta-D-glucoside)
- Quercetin 3-O-malonylglucoside
- Quercetin-3-O-(6''-malonylglucoside)

kcf:
ATOM        39
            1   O2a O    29.6659  -39.2088
            2   C1y C    30.4418  -39.6640
            3   O2x O    30.4418  -40.4881
            4   C1y C    31.1591  -39.2502
            5   C1y C    31.1591  -40.9019
            6   C1y C    31.8694  -39.6640
            7   O1a O    31.1591  -38.4261
            8   C1y C    31.8694  -40.4881
            9   C1b C    31.1591  -41.7261
            10  O1a O    32.5866  -39.2502
            11  O1a O    32.5866  -40.8985
            12  O7a O    30.4453  -42.1399
            13  C7a C    29.7301  -41.7287
            14  C1b C    29.0163  -42.1425
            15  C6a C    28.3011  -41.7312
            16  O7a O    29.7286  -40.9037
            17  O6a O    28.2997  -40.9062
            18  O6a O    27.5874  -42.1450
            19  C8y C    26.1000  -37.9583
            20  C8x C    26.1000  -38.7833
            21  C8y C    26.8162  -39.1958
            22  C8x C    26.8162  -37.5458
            23  C8y C    27.5282  -37.9583
            24  C8y C    27.5246  -38.7833
            25  C8y C    28.2373  -39.1988
            26  C8y C    28.9536  -38.7894
            27  C8y C    28.9571  -37.9644
            28  O2x O    28.2444  -37.5489
            29  C8y C    29.6733  -37.5550
            30  C8x C    30.3838  -37.9724
            31  C8y C    31.1001  -37.5630
            32  C8y C    31.1036  -36.7380
            33  C8x C    30.3909  -36.3225
            34  C8x C    29.6747  -36.7319
            35  O1a O    31.8198  -36.3286
            36  O5x O    28.2338  -40.0238
            37  O1a O    26.8181  -40.0208
            38  O1a O    25.3857  -37.5454
            39  O1a O    31.8128  -37.9785
BOND        42
            1     5   9 1 #Up
            2     6  10 1 #Up
            3     8  11 1 #Down
            4     9  12 1
            5     6   8 1
            6    12  13 1
            7     2   1 1 #Up
            8    13  14 1
            9     2   3 1
            10   14  15 1
            11    2   4 1
            12   13  16 2
            13    3   5 1
            14   15  17 1
            15    4   6 1
            16   15  18 2
            17    4   7 1 #Down
            18    5   8 1
            19   25  26 1
            20   25  36 2
            21   26  27 2
            22   21  37 1
            23   27  28 1
            24   19  38 1
            25   28  23 1
            26   27  29 1
            27   19  20 2
            28   20  21 1
            29   21  24 2
            30   23  22 2
            31   22  19 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   31  39 1
            37   33  34 2
            38   34  29 1
            39   23  24 1
            40   32  35 1
            41   24  25 1
            42   26   1 1


entry: C12639
name: --- - Quercetin 7-O-beta-D-glucoside - Quercimeritrin
formula: C21H20O12
kcf:
ATOM        33
            1   C8y C     1.5708  -15.1750
            2   C8x C     1.5708  -16.0000
            3   C8y C     2.2870  -16.4125
            4   C8x C     2.2870  -14.7625
            5   C8y C     2.9990  -15.1750
            6   C8y C     2.9955  -16.0000
            7   C8y C     3.7082  -16.4155
            8   C8y C     4.4244  -16.0061
            9   C8y C     4.4280  -15.1811
            10  O2x O     3.7153  -14.7656
            11  C8y C     5.1442  -14.7717
            12  C8x C     5.8547  -15.1891
            13  C8y C     6.5709  -14.7797
            14  C8y C     6.5745  -13.9547
            15  C8x C     5.8618  -13.5392
            16  C8x C     5.1455  -13.9486
            17  O1a O     7.2907  -13.5453
            18  O1a O     5.1371  -16.4216
            19  O5x O     3.7047  -17.2405
            20  O1a O     2.2890  -17.2375
            21  O2a O     0.8566  -14.7621
            22  O1a O     7.2836  -15.1952
            23  C1y C     0.1419  -15.1743
            24  O2x O    -0.5690  -14.7631
            25  C1y C    -1.2837  -15.1752
            26  C1y C    -1.2841  -16.0002
            27  C1y C    -0.5698  -16.4131
            28  C1y C     0.1449  -16.0009
            29  C1b C    -1.9979  -14.7623
            30  O1a O    -1.9988  -16.4123
            31  O1a O    -0.5703  -17.2381
            32  O1a O     0.8600  -16.4123
            33  O1a O    -2.7126  -15.1744
BOND        36
            1    15  16 2
            2    16  11 1
            3     5   6 1
            4    14  17 1
            5     6   7 1
            6     8  18 1
            7     7   8 1
            8     7  19 2
            9     8   9 2
            10    3  20 1
            11    9  10 1
            12    1  21 1
            13   10   5 1
            14   13  22 1
            15   23  21 1 #Up
            16    9  11 1
            17    1   2 2
            18    2   3 1
            19    3   6 2
            20    5   4 2
            21   23  24 1
            22   24  25 1
            23   25  26 1
            24   26  27 1
            25   27  28 1
            26   28  23 1
            27    4   1 1
            28   25  29 1 #Up
            29   11  12 2
            30   26  30 1 #Down
            31   12  13 1
            32   27  31 1 #Up
            33   13  14 2
            34   28  32 1 #Down
            35   14  15 1
            36   29  33 1


entry: C12640
name: --- - Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside
formula: C36H37O18
kcf:
ATOM        54
            1   C1b C    16.4132  -23.5053
            2   O7a O    15.6953  -23.9191
            3   C7a C    15.6874  -24.7458
            4   C2b C    14.9649  -25.1556
            5   O7a O    16.4020  -25.1692
            6   C2b C    14.9582  -25.9833
            7   C8y C    14.2363  -26.3900
            8   C8x C    13.5293  -25.9703
            9   C8x C    12.8074  -26.3771
            10  C8y C    12.8008  -27.2062
            11  C8y C    13.5160  -27.6286
            12  C8x C    14.2338  -27.2177
            13  O1a O    12.0788  -27.6171
            14  C1y C    11.4847  -22.2641
            15  O2x O    10.7684  -21.8511
            16  C1y C    10.0497  -22.2636
            17  C1y C    10.0497  -23.0927
            18  C1y C    10.7684  -23.5094
            19  C1y C    11.4870  -23.0927
            20  O1a O    12.2062  -23.5084
            21  O1a O    10.7684  -24.3386
            22  O1a O     9.3311  -23.5094
            23  C1b C     9.3311  -21.8511
            24  C8y C    14.2593  -19.7638
            25  C8y C    14.2558  -20.5955
            26  C8y C    14.9842  -19.3500
            27  O2x O    13.5455  -19.3431 #+
            28  O2a O    14.9117  -20.9755
            29  C8x C    13.5386  -21.0100
            30  C8x C    15.7056  -19.7672
            31  C8x C    14.9842  -18.5148
            32  C8y C    12.8207  -19.7569
            33  C1y C    15.6918  -21.4307
            34  C8y C    12.8172  -20.5886
            35  C8x C    16.4304  -19.3534
            36  C8x C    15.7091  -18.0968
            37  C8x C    12.0992  -19.3397
            38  O2x O    15.6918  -22.2590
            39  C1y C    16.4132  -21.0169
            40  C8y C    12.0992  -21.0066
            41  C8y C    16.4338  -18.5182
            42  C8y C    11.3778  -19.7569
            43  C1y C    16.4132  -22.6769
            44  C1y C    17.1277  -21.4307
            45  O1a O    16.4132  -20.1886
            46  C8x C    11.3778  -20.5886
            47  O1a O    17.1518  -18.1037
            48  O1a O    10.6599  -19.3466
            49  C1y C    17.1277  -22.2590
            50  O1a O    17.8491  -21.0169
            51  O1a O    17.8491  -22.6735
            52  O2a O    12.1001  -21.8358
            53  O1a O     8.6166  -22.2635
            54  O1a O    13.5104  -28.4536
BOND        59
            1    10  13 1
            2     6   7 1
            3     1   2 1
            4     2   3 1
            5     3   4 1
            6     3   5 2
            7     4   6 2
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12   7 1
            14   30  35 1
            15   31  36 2
            16   32  37 1
            17   33  38 1
            18   33  39 1
            19   34  40 1
            20   35  41 2
            21   37  42 2
            22   38  43 1
            23   39  44 1
            24   39  45 1 #Down
            25   40  46 2
            26   41  47 1
            27   42  48 1
            28   43  49 1
            29   43   1 1 #Up
            30   44  50 1 #Up
            31   49  51 1 #Down
            32   32  34 2
            33   36  41 1
            34   42  46 1
            35   44  49 1
            36   24  25 1
            37   24  26 1
            38   24  27 2
            39   25  28 1
            40   25  29 2
            41   26  30 2
            42   26  31 1
            43   27  32 1
            44   33  28 1 #Up
            45   29  34 1
            46   19  20 1 #Down
            47   40  52 1
            48   18  21 1 #Up
            49   17  22 1 #Down
            50   16  23 1 #Up
            51   14  15 1
            52   15  16 1
            53   16  17 1
            54   17  18 1
            55   18  19 1
            56   19  14 1
            57   14  52 1 #Up
            58   23  53 1
            59   11  54 1


entry: C12641
name: --- - 4'''-Demalonylsalvianin
formula: C39H39O21
kcf:
ATOM        60
            1   C1b C    33.3132  -23.3387
            2   O7a O    32.5953  -23.7525
            3   C7a C    32.5874  -24.5792
            4   C2b C    31.8649  -24.9890
            5   O7a O    33.3020  -25.0026
            6   C2b C    31.8582  -25.8167
            7   C8y C    31.1363  -26.2234
            8   C8x C    30.4293  -25.8037
            9   C8x C    29.7074  -26.2105
            10  C8y C    29.7008  -27.0396
            11  C8y C    30.4160  -27.4620
            12  C8x C    31.1338  -27.0511
            13  O1a O    28.9788  -27.4505
            14  C1y C    28.3847  -22.0975
            15  O2x O    27.6684  -21.6845
            16  C1y C    26.9497  -22.0970
            17  C1y C    26.9497  -22.9261
            18  C1y C    27.6684  -23.3428
            19  C1y C    28.3870  -22.9261
            20  O1a O    29.1062  -23.3418
            21  O1a O    27.6684  -24.1720
            22  O1a O    26.2311  -23.3428
            23  C1b C    26.2311  -21.6845
            24  C8y C    31.1593  -19.5972
            25  C8y C    31.1558  -20.4289
            26  C8y C    31.8842  -19.1834
            27  O2x O    30.4455  -19.1765 #+
            28  O2a O    31.8117  -20.8089
            29  C8x C    30.4386  -20.8434
            30  C8x C    32.6056  -19.6006
            31  C8x C    31.8842  -18.3482
            32  C8y C    29.7207  -19.5903
            33  C1y C    32.5918  -21.2641
            34  C8y C    29.7172  -20.4220
            35  C8x C    33.3304  -19.1868
            36  C8x C    32.6091  -17.9302
            37  C8x C    28.9992  -19.1731
            38  O2x O    32.5918  -22.0924
            39  C1y C    33.3132  -20.8503
            40  C8y C    28.9992  -20.8400
            41  C8y C    33.3338  -18.3516
            42  C8y C    28.2778  -19.5903
            43  C1y C    33.3132  -22.5103
            44  C1y C    34.0277  -21.2641
            45  O1a O    33.3132  -20.0220
            46  C8x C    28.2778  -20.4220
            47  O1a O    34.0518  -17.9371
            48  O1a O    27.5599  -19.1800
            49  C1y C    34.0277  -22.0924
            50  O1a O    34.7491  -20.8503
            51  O1a O    34.7491  -22.5069
            52  O2a O    29.0001  -21.6692
            53  O7a O    25.5166  -22.0969
            54  O1a O    30.4104  -28.2869
            55  C7a C    24.8022  -21.6843
            56  C1b C    24.0877  -22.0967
            57  O7a O    24.8023  -20.8593
            58  C6a C    23.3732  -21.6841
            59  O6a O    22.6587  -22.0965
            60  O6a O    23.3733  -20.8591
BOND        65
            1     4   6 2
            2     7   8 2
            3     8   9 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12   7 1
            8    30  35 1
            9    31  36 2
            10   32  37 1
            11   33  38 1
            12   33  39 1
            13   34  40 1
            14   35  41 2
            15   37  42 2
            16   38  43 1
            17   39  44 1
            18   39  45 1 #Down
            19   40  46 2
            20   41  47 1
            21   42  48 1
            22   43  49 1
            23   43   1 1 #Up
            24   44  50 1 #Up
            25   49  51 1 #Down
            26   32  34 2
            27   36  41 1
            28   42  46 1
            29   44  49 1
            30   24  25 1
            31   24  26 1
            32   24  27 2
            33   25  28 1
            34   25  29 2
            35   26  30 2
            36   26  31 1
            37   27  32 1
            38   33  28 1 #Up
            39   29  34 1
            40   19  20 1 #Down
            41   40  52 1
            42   18  21 1 #Up
            43   17  22 1 #Down
            44   16  23 1 #Up
            45   14  15 1
            46   15  16 1
            47   16  17 1
            48   17  18 1
            49   18  19 1
            50   19  14 1
            51   14  52 1 #Up
            52   23  53 1
            53   11  54 1
            54   10  13 1
            55   53  55 1
            56    6   7 1
            57   55  56 1
            58    1   2 1
            59   55  57 2
            60    2   3 1
            61   56  58 1
            62    3   4 1
            63   58  59 2
            64    3   5 2
            65   58  60 1


entry: C12642
name: --- - Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)
formula: C24H23O13
kcf:
ATOM        37
            1   C8y C    -1.0448  -48.6096
            2   C8y C    -1.0483  -49.4372
            3   C8y C    -0.3241  -48.1958
            4   O2x O    -1.7586  -48.1889 #+
            5   O2a O    -0.3966  -49.8130
            6   C8x C    -1.7655  -49.8475
            7   C8x C     0.3931  -48.6130
            8   C8x C    -0.3241  -47.3648
            9   C8y C    -2.4793  -48.6027
            10  C1y C     0.3793  -50.2682
            11  C8y C    -2.4828  -49.4303
            12  C8x C     1.1138  -48.1992
            13  C8x C     0.3966  -46.9510
            14  C8x C    -3.1966  -48.1855
            15  O2x O     0.3793  -51.0923
            16  C1y C     1.0966  -49.8544
            17  C8y C    -3.1966  -49.8441
            18  C8y C     1.1172  -47.3682
            19  C8y C    -3.9138  -48.6027
            20  C1y C     1.0966  -51.5061
            21  C1y C     1.8069  -50.2682
            22  O1a O     1.0966  -49.0303
            23  C8x C    -3.9138  -49.4303
            24  O1a O    -3.1966  -50.6682
            25  O1a O     1.8310  -46.9579
            26  O1a O    -4.6276  -48.1924
            27  C1y C     1.8069  -51.0923
            28  C1b C     1.0966  -52.3303
            29  O1a O     2.5241  -49.8544
            30  O1a O     2.5241  -51.5027
            31  O7a O     0.3828  -52.7441
            32  C7a C    -0.3324  -52.3329
            33  C1b C    -1.0462  -52.7466
            34  C6a C    -1.7614  -52.3354
            35  O7a O    -0.3339  -51.5079
            36  O6a O    -1.7628  -51.5104
            37  O6a O    -2.4751  -52.7492
BOND        40
            1     3   7 2
            2     3   8 1
            3     4   9 1
            4    10   5 1 #Up
            5     6  11 1
            6     7  12 1
            7     8  13 2
            8     9  14 1
            9    10  15 1
            10   10  16 1
            11   11  17 1
            12   12  18 2
            13   14  19 2
            14   15  20 1
            15   16  21 1
            16   16  22 1 #Down
            17   17  23 2
            18   17  24 1
            19   18  25 1
            20   19  26 1
            21   20  27 1
            22   20  28 1 #Up
            23   21  29 1 #Up
            24   27  30 1 #Down
            25   28  31 1
            26    9  11 2
            27   13  18 1
            28   19  23 1
            29   21  27 1
            30   31  32 1
            31    1   2 1
            32   32  33 1
            33    1   3 1
            34   33  34 1
            35    1   4 2
            36   32  35 2
            37    2   5 1
            38   34  36 1
            39    2   6 2
            40   34  37 2


entry: C12643
formula: C24H23O14
name:
--- 
- Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)
- Cyanidin 3-O-(6'-O-malonylglucoside)
- Cyanidin-3-(6'-malonylglucoside)

kcf:
ATOM        38
            1   C8y C     9.7135  -48.8596
            2   C8y C     9.7100  -49.6872
            3   C8y C    10.4342  -48.4458
            4   O2x O     8.9997  -48.4389 #+
            5   O2a O    10.3617  -50.0630
            6   C8x C     8.9928  -50.0975
            7   C8x C    11.1514  -48.8630
            8   C8x C    10.4342  -47.6148
            9   C8y C     8.2790  -48.8527
            10  C1y C    11.1376  -50.5182
            11  C8y C     8.2755  -49.6803
            12  C8y C    11.8721  -48.4492
            13  C8x C    11.1549  -47.2010
            14  C8x C     7.5617  -48.4355
            15  O2x O    11.1376  -51.3423
            16  C1y C    11.8549  -50.1044
            17  C8y C     7.5617  -50.0941
            18  C8y C    11.8755  -47.6182
            19  C8y C     6.8445  -48.8527
            20  C1y C    11.8549  -51.7561
            21  C1y C    12.5652  -50.5182
            22  O1a O    11.8549  -49.2803
            23  C8x C     6.8445  -49.6803
            24  O1a O     7.5617  -50.9182
            25  O1a O    12.5893  -47.2079
            26  O1a O     6.1307  -48.4424
            27  C1y C    12.5652  -51.3423
            28  C1b C    11.8549  -52.5803
            29  O1a O    13.2824  -50.1044
            30  O1a O    13.2824  -51.7527
            31  O7a O    11.1411  -52.9941
            32  C7a C    10.4259  -52.5829
            33  C1b C     9.7122  -52.9966
            34  C6a C     8.9970  -52.5854
            35  O7a O    10.4244  -51.7579
            36  O6a O     8.9955  -51.7604
            37  O6a O     8.2832  -52.9992
            38  O1a O    12.5852  -48.8640
BOND        41
            1     3   8 1
            2     4   9 1
            3    10   5 1 #Up
            4     6  11 1
            5     7  12 1
            6     8  13 2
            7     9  14 1
            8    10  15 1
            9    10  16 1
            10   11  17 1
            11   12  18 2
            12   14  19 2
            13   15  20 1
            14   16  21 1
            15   16  22 1 #Down
            16   17  23 2
            17   17  24 1
            18   18  25 1
            19   19  26 1
            20   20  27 1
            21   20  28 1 #Up
            22   21  29 1 #Up
            23   27  30 1 #Down
            24   28  31 1
            25    9  11 2
            26   13  18 1
            27   19  23 1
            28   21  27 1
            29   31  32 1
            30    1   2 1
            31   32  33 1
            32    1   3 1
            33   33  34 1
            34    1   4 2
            35   32  35 2
            36    2   5 1
            37   34  36 1
            38    2   6 2
            39   34  37 2
            40    3   7 2
            41   12  38 1


