# compounds

entry: C06407
name: --- - Precorrin 4
formula: C44H52N4O17
kcf:
ATOM        65
            1   C1z C    -1.6552    0.7483
            2   C2y C    -1.6552   -0.7483
            3   C1z C    -2.0276    1.4862
            4   N1x N    -0.8448    0.8759
            5   C5a C    -2.3655    0.3517
            6   C2y C    -2.0310   -1.4828
            7   N2x N    -0.8483   -0.8690
            8   C1y C    -1.4379    2.0621
            9   C1b C    -2.8448    1.4931
            10  C1a C    -2.2448    2.2828
            11  C2y C    -0.7138    1.6759
            12  C1a C    -2.3724   -0.4655
            13  O5a O    -3.0621    0.7621
            14  C1z C    -1.4414   -2.0483
            15  C1b C    -2.8310   -1.6138
            16  C2y C    -0.7207   -1.6759
            17  C1b C    -1.4276    2.8759
            18  C6a C    -3.2414    2.2034
            19  C2x C     0.0310    1.9552
            20  C1b C    -1.4483   -2.8655
            21  C1a C    -0.6586   -2.2552
            22  C6a C    -3.1172   -2.3793
            23  C1x C     0.0310   -1.9552
            24  C1b C    -2.1276    3.2897
            25  O6a O    -4.0552    2.2103
            26  O6a O    -2.8345    2.9035
            27  C2y C     0.7586    1.6517
            28  C1b C    -2.1621   -3.2759
            29  O6a O    -3.9172   -2.5103
            30  O6a O    -2.6000   -3.0035
            31  C8y C     0.7655   -1.6483
            32  C6a C    -2.1172    4.1069
            33  C1z C     1.4621    2.0655
            34  N2x N     0.9310    0.8517
            35  C6a C    -2.1655   -4.0966
            36  C8y C     1.4793   -2.0345
            37  N4x N     0.9138   -0.8483
            38  O6a O    -2.8207    4.5207
            39  O6a O    -1.4103    4.5103
            40  C2y C     2.0724    1.5241
            41  C1b C     1.4621    2.8897
            42  C1a C     0.6724    2.2724
            43  C2y C     1.7448    0.7759
            44  O6a O    -2.8724   -4.5000
            45  O6a O    -1.4655   -4.5069
            46  C8y C     2.0724   -1.4793
            47  C1b C     1.5586   -2.8448
            48  C8y C     1.7241   -0.7379
            49  C1b C     2.8862    1.5276
            50  C6a C     2.1655    3.3000
            51  C1x C     2.0483    0.0172
            52  C1b C     2.8621   -1.2655
            53  C1b C     2.3034   -3.1862
            54  C1b C     3.2897    2.2414
            55  O6a O     2.1621    4.1172
            56  O6a O     2.8724    2.8931
            57  C6a C     3.4414   -1.8345
            58  C6a C     2.3793   -4.0000
            59  C6a C     4.1069    2.2448
            60  O6a O     4.2276   -1.6172
            61  O6a O     3.2379   -2.6241
            62  O6a O     1.7138   -4.4690
            63  O6a O     3.1276   -4.3345
            64  O6a O     4.5103    2.9517
            65  O6a O     4.5207    1.5379
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    6  15 1
            15    7  16 2
            16    8  17 1 #Down
            17    9  18 1
            18   11  19 2
            19   14  20 1 #Down
            20   14  21 1 #Up
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 2
            26   19  27 1
            27   20  28 1
            28   22  29 1
            29   22  30 2
            30   23  31 1
            31   24  32 1
            32   27  33 1
            33   27  34 2
            34   28  35 1
            35   31  36 2
            36   31  37 1
            37   32  38 1
            38   32  39 2
            39   33  40 1
            40   33  41 1 #Up
            41   33  42 1 #Down
            42   34  43 1
            43   35  44 1
            44   35  45 2
            45   36  46 1
            46   36  47 1
            47   37  48 1
            48   40  49 1
            49   41  50 1
            50   43  51 1
            51   46  52 1
            52   47  53 1
            53   49  54 1
            54   50  55 1
            55   50  56 2
            56   52  57 1
            57   53  58 1
            58   54  59 1
            59   57  60 1
            60   57  61 2
            61   58  62 1
            62   58  63 2
            63   59  64 1
            64   59  65 2
            65    8  11 1
            66   14  16 1
            67   40  43 2
            68   46  48 2
            69   48  51 1


entry: C06408
name: --- - Precorrin 8X - Precorrin 8
formula: C45H60N4O14
kcf:
ATOM        63
            1   C1z C    -1.6069    0.6621
            2   C1y C    -1.6069   -0.8345
            3   C1z C    -1.9828    1.4000
            4   N2x N    -0.7966    0.7897
            5   C1a C    -2.4069    0.4517
            6   C1y C    -1.9828   -1.5690
            7   N2x N    -0.8000   -0.9552
            8   C1y C    -1.3897    1.9759
            9   C1b C    -2.7966    1.4069
            10  C1a C    -2.1966    2.1931
            11  C2y C    -0.6655    1.5897
            12  C1z C    -1.3931   -2.1345
            13  C1b C    -2.7828   -1.7000
            14  C2y C    -0.6724   -1.7621
            15  C1b C    -1.3793    2.7897
            16  C6a C    -3.1966    2.1172
            17  C2y C     0.0793    1.8690
            18  C1b C    -1.4000   -2.9517
            19  C1a C    -0.6138   -2.3414
            20  C6a C    -3.0690   -2.4655
            21  C1y C     0.0793   -2.0414
            22  C1b C    -2.0793    3.2034
            23  O6a O    -4.0069    2.1207
            24  O6a O    -2.7862    2.8138
            25  C2y C     0.8034    1.5655
            26  C1a C     0.0759    2.6931
            27  C1b C    -2.1138   -3.3621
            28  O6a O    -3.8690   -2.5966
            29  O6a O    -2.5517   -3.0897
            30  C2y C     0.8103   -1.7345
            31  C1a C     0.0759   -2.8621
            32  C6a C    -2.0724    4.0207
            33  C1z C     1.5103    1.9793
            34  N2x N     0.9759    0.7655
            35  C6a C    -2.1172   -4.1828
            36  C2y C     1.5241   -2.1207
            37  N2x N     0.9621   -0.9345
            38  O6a O    -2.7724    4.4345
            39  O6a O    -1.3621    4.4207
            40  C1y C     2.1172    1.4379
            41  C1b C     1.5069    2.8034
            42  C1a C     0.7207    2.1862
            43  C2y C     1.7931    0.6897
            44  O6a O    -2.8241   -4.5862
            45  O6a O    -1.4172   -4.5931
            46  C2y C     2.1207   -1.5655
            47  C1b C     1.6069   -2.9310
            48  C1z C     1.7724   -0.8241
            49  C1b C     2.9345    1.4414
            50  C6a C     2.2138    3.2138
            51  C1x C     2.0966   -0.0690
            52  C1a C     2.9069   -1.3517
            53  C1b C     2.3517   -3.2759
            54  C1a C     2.5655   -0.6069
            55  C1b C     3.3379    2.1517
            56  O6a O     2.2103    4.0310
            57  O6a O     2.9207    2.8069
            58  C6a C     2.4276   -4.0862
            59  C6a C     4.1552    2.1586
            60  O6a O     1.7621   -4.5552
            61  O6a O     3.1759   -4.4207
            62  O6a O     4.5586    2.8655
            63  O6a O     4.5655    1.4483
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 2
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 2
            14    8  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1 #Down
            18   12  19 1 #Up
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   16  23 1
            23   16  24 2
            24   17  25 2
            25   17  26 1
            26   18  27 1
            27   20  28 1
            28   20  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   22  32 1
            32   25  33 1
            33   25  34 1
            34   27  35 1
            35   30  36 1
            36   30  37 2
            37   32  38 1
            38   32  39 2
            39   33  40 1
            40   33  41 1 #Up
            41   33  42 1 #Down
            42   34  43 2
            43   35  44 1
            44   35  45 2
            45   36  46 2
            46   36  47 1
            47   37  48 1
            48   40  49 1 #Down
            49   41  50 1
            50   43  51 1
            51   46  52 1
            52   47  53 1
            53   48  54 1 #Down
            54   49  55 1
            55   50  56 1
            56   50  57 2
            57   53  58 1
            58   55  59 1
            59   58  60 1
            60   58  61 2
            61   59  62 1
            62   59  63 2
            63    8  11 1
            64   12  14 1
            65   40  43 1
            66   46  48 1
            67   48  51 1


entry: C06413
name: --- - Quinoline
formula: C9H7N
kcf:
ATOM        10
            1   C8y C    -0.0034   -0.4138
            2   C8y C     0.0000    0.4172
            3   C8x C    -0.7172   -0.8276
            4   C8x C     0.7138   -0.8276
            5   C8x C    -0.7172    0.8310
            6   N5x N     0.7207    0.8276
            7   C8x C    -1.4345   -0.4138
            8   C8x C     1.4345   -0.4207
            9   C8x C    -1.4345    0.4172
            10  C8x C     1.4379    0.4103
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7   9 1
            11    8  10 1


entry: C06414
name: --- - 4-Quinolinecarboxylic acid - Quinoline-4-carboxylate - Cinchonic acid
formula: C10H7NO2
kcf:
ATOM        13
            1   C8y C    -0.1655    0.0310
            2   C8y C    -0.1621    0.8621
            3   C8y C     0.5517   -0.3828
            4   C8x C    -0.8793   -0.3793
            5   N5x N     0.5586    1.2759
            6   C8x C    -0.8793    1.2759
            7   C8x C     1.2690    0.0241
            8   C6a C     0.5483   -1.2103
            9   C8x C    -1.6000    0.0310
            10  C8x C     1.2724    0.8552
            11  C8x C    -1.6000    0.8621
            12  O6a O     1.2586   -1.6241
            13  O6a O    -0.1690   -1.6172
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 1
            12    8  13 2
            13    7  10 1
            14    9  11 1


entry: C06415
name: --- - 2(1H)-Quinolinone - Quinolin-2(1H)-one
formula: C9H7NO
kcf:
ATOM        11
            1   C8y C    -0.1966    0.3414
            2   C8y C    -0.2000   -0.4897
            3   N4x N     0.5241    0.7552
            4   C8x C    -0.9103    0.7586
            5   C8x C     0.5172   -0.9034
            6   C8x C    -0.9103   -0.9000
            7   C8y C     1.2414    0.3345
            8   C8x C    -1.6310    0.3414
            9   C8x C     1.2379   -0.4931
            10  C8x C    -1.6310   -0.4897
            11  O5x O     1.9586    0.7448
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 2
            11    7   9 1
            12    8  10 1


entry: C06416
name: --- - Precorrin 5
formula: C45H54N4O17
kcf:
ATOM        66
            1   C1z C    -1.6931    0.7552
            2   C2y C    -1.6931   -0.7414
            3   C1z C    -2.0655    1.4966
            4   N1x N    -0.8828    0.8862
            5   C5a C    -2.4035    0.3586
            6   C2y C    -2.0690   -1.4724
            7   N2x N    -0.8862   -0.8621
            8   C1y C    -1.4759    2.0690
            9   C1b C    -2.8828    1.5000
            10  C1a C    -2.2828    2.2897
            11  C2y C    -0.7517    1.6862
            12  C1a C    -2.4103   -0.4552
            13  O5a O    -3.1000    0.7724
            14  C1z C    -1.4793   -2.0414
            15  C1b C    -2.8690   -1.6069
            16  C2y C    -0.7586   -1.6690
            17  C1b C    -1.4655    2.8862
            18  C6a C    -3.2793    2.2103
            19  C2x C    -0.0069    1.9655
            20  C1b C    -1.4862   -2.8586
            21  C1a C    -0.6966   -2.2483
            22  C6a C    -3.1552   -2.3690
            23  C1x C    -0.0069   -1.9483
            24  C1b C    -2.1655    3.3000
            25  O6a O    -4.0931    2.2172
            26  O6a O    -2.8724    2.9103
            27  C2y C     0.7207    1.6586
            28  C1b C    -2.2000   -3.2655
            29  O6a O    -3.9552   -2.5035
            30  O6a O    -2.6379   -2.9931
            31  C2y C     0.7276   -1.6414
            32  C6a C    -2.1586    4.1138
            33  C1z C     1.4241    2.0724
            34  N2x N     0.8897    0.8586
            35  C6a C    -2.2034   -4.0897
            36  C2y C     1.4379   -2.0276
            37  N2x N     0.8759   -0.8414
            38  O6a O    -2.8586    4.5310
            39  O6a O    -1.4483    4.5172
            40  C2y C     2.0345    1.5310
            41  C1b C     1.4241    2.8966
            42  C1a C     0.6345    2.2828
            43  C2y C     1.7069    0.7828
            44  O6a O    -2.9103   -4.4931
            45  O6a O    -1.5035   -4.5000
            46  C2y C     2.0345   -1.4724
            47  C1b C     1.5207   -2.8379
            48  C1z C     1.6862   -0.7310
            49  C1b C     2.8483    1.5345
            50  C6a C     2.1276    3.3069
            51  C1x C     2.0103    0.0276
            52  C1b C     2.8241   -1.2552
            53  C1b C     2.2655   -3.1793
            54  C1a C     2.4793   -0.5103
            55  C1b C     3.2517    2.2483
            56  O6a O     2.1241    4.1241
            57  O6a O     2.8345    2.9035
            58  C6a C     3.4034   -1.8276
            59  C6a C     2.3414   -3.9931
            60  C6a C     4.0690    2.2517
            61  O6a O     4.1897   -1.6069
            62  O6a O     3.1966   -2.6172
            63  O6a O     1.6759   -4.4586
            64  O6a O     3.0897   -4.3276
            65  O6a O     4.4724    2.9621
            66  O6a O     4.4793    1.5448
BOND        70
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    6  15 1
            15    7  16 2
            16    8  17 1 #Down
            17    9  18 1
            18   11  19 2
            19   14  20 1 #Down
            20   14  21 1 #Up
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 2
            26   19  27 1
            27   20  28 1
            28   22  29 1
            29   22  30 2
            30   23  31 1
            31   24  32 1
            32   27  33 1
            33   27  34 2
            34   28  35 1
            35   31  36 1
            36   31  37 2
            37   32  38 1
            38   32  39 2
            39   33  40 1
            40   33  41 1 #Up
            41   33  42 1 #Down
            42   34  43 1
            43   35  44 1
            44   35  45 2
            45   36  46 2
            46   36  47 1
            47   37  48 1
            48   40  49 1
            49   41  50 1
            50   43  51 1
            51   46  52 1
            52   47  53 1
            53   48  54 1 #Down
            54   49  55 1
            55   50  56 1
            56   50  57 2
            57   52  58 1
            58   53  59 1
            59   55  60 1
            60   58  61 1
            61   58  62 2
            62   59  63 1
            63   59  64 2
            64   60  65 1
            65   60  66 2
            66    8  11 1
            67   14  16 1
            68   40  43 2
            69   46  48 1
            70   48  51 1


entry: C06417
name: --- - D-Valine - (R)-2-Amino-3-methylbutyric acid
formula: C5H11NO2
kcf:
ATOM        8
            1   C1c C    24.8500  -19.0764
            2   C1c C    26.0666  -18.3804
            3   C6a C    23.6334  -18.3629
            4   N1a N    24.8442  -20.4802
            5   C1a C    27.2716  -19.0881
            6   C1a C    26.0725  -16.9825
            7   O6a O    22.4226  -19.0589
            8   O6a O    23.6392  -16.9707
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2


entry: C06418
name: --- - D-Isoleucine - (R)-2-Amino-(S)-3-methylvaleric acid
formula: C6H13NO2
kcf:
ATOM        9
            1   C1c C    22.4922  -17.1397
            2   C1c C    23.6796  -16.4029
            3   C6a C    21.2581  -16.4789
            4   N1a N    22.5391  -18.5377
            5   C1b C    24.9137  -17.0637
            6   C1a C    23.6387  -15.0049
            7   O6a O    20.1001  -17.2742
            8   O6a O    21.2815  -15.0809
            9   C1a C    26.1069  -16.3268
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1


entry: C06419
name: --- - D-Histidine - (R)-alpha-Amino-1H-imidazole-4-propionic acid
formula: C6H9N3O2
kcf:
ATOM        11
            1   C8y C    24.9301  -16.1704
            2   C1b C    23.7417  -15.4887
            3   C8x C    24.9301  -17.4169
            4   N5x N    27.0970  -16.1704
            5   C1c C    22.5476  -16.1704
            6   N4x N    26.0077  -18.0402
            7   C8x C    27.0970  -17.4169
            8   C6a C    21.3651  -15.4887
            9   N1a N    22.5476  -17.5451
            10  O6a O    20.1709  -16.1704
            11  O6a O    21.3651  -14.1082
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1 #Up
            9     8  10 1
            10    8  11 2
            11    6   7 1


entry: C06420
name: --- - D-Tyrosine - (R)-3-(p-Hydroxyphenyl)alanine - (R)-2-Amino-3-(p-hydroxyphenyl)propionic acid
formula: C9H11NO3
kcf:
ATOM        13
            1   C1c C    20.4668  -17.1797
            2   C6a C    19.2558  -16.4753
            3   C1b C    21.6779  -16.4753
            4   N1a N    20.4668  -18.5771
            5   O6a O    18.0390  -17.1797
            6   O6a O    19.2558  -15.0779
            7   C8y C    22.8889  -17.1797
            8   C8x C    22.8889  -18.5771
            9   C8x C    24.1057  -16.4753
            10  C8x C    24.1057  -19.2757
            11  C8x C    25.3110  -17.1797
            12  C8y C    25.3110  -18.5771
            13  O1a O    26.5278  -19.2757
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 2
            12   12  13 1
            13   11  12 1


entry: C06421
name: --- - alpha-Cellobiose - 1-beta-D-Glucopyranosyl-4-alpha-D-glucopyranose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C     0.9034    0.5207
            2   C1y C     0.9034    1.3517
            3   O2a O     0.1862    0.1069
            4   C1y C     1.6241    0.1103
            5   O2x O     1.6241    1.7655
            6   C1b C     0.1862    1.7690
            7   C1y C    -0.5310   -0.3069
            8   C1y C     2.3414    0.5207
            9   O1a O     1.6241   -0.7207
            10  C1y C     2.3414    1.3517
            11  O1a O    -0.5310    1.3517
            12  O2x O    -1.2448    0.1103
            13  C1y C    -0.5310   -1.1379
            14  O1a O     3.0586    0.1103
            15  O1a O     3.0586    1.7655
            16  C1y C    -1.9655   -0.3069
            17  C1y C    -1.2448   -1.5483
            18  O1a O     0.1862   -1.5483
            19  C1y C    -1.9655   -1.1379
            20  C1b C    -2.6862    0.1103
            21  O1a O    -1.2448   -2.3793
            22  O1a O    -2.6862   -1.5483
            23  O1a O    -3.4034   -0.3069
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1


entry: C06422
name: --- - beta-Cellobiose - 1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C     0.9034    0.5207
            2   C1y C     0.9034    1.3517
            3   O2a O     0.1862    0.1069
            4   C1y C     1.6241    0.1103
            5   O2x O     1.6241    1.7655
            6   C1b C     0.1862    1.7690
            7   C1y C    -0.5310   -0.3069
            8   C1y C     2.3414    0.5207
            9   O1a O     1.6241   -0.7207
            10  C1y C     2.3414    1.3517
            11  O1a O    -0.5310    1.3517
            12  O2x O    -1.2448    0.1103
            13  C1y C    -0.5310   -1.1379
            14  O1a O     3.0586    0.1103
            15  O1a O     3.0586    1.7655
            16  C1y C    -1.9655   -0.3069
            17  C1y C    -1.2448   -1.5483
            18  O1a O     0.1862   -1.5483
            19  C1y C    -1.9655   -1.1379
            20  C1b C    -2.6862    0.1103
            21  O1a O    -1.2448   -2.3793
            22  O1a O    -2.6862   -1.5483
            23  O1a O    -3.4034   -0.3069
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1


entry: C06423
name: --- - Octanoic acid - Caprylic acid - Octylic acid
formula: C8H16O2
kcf:
ATOM        10
            1   C1b C    23.8599  -17.3604
            2   C1b C    25.0768  -18.0592
            3   C1b C    22.6486  -18.0592
            4   C1b C    26.2881  -17.3604
            5   C6a C    21.4316  -17.3604
            6   C1b C    27.4992  -18.0592
            7   O6a O    20.2205  -18.0592
            8   O6a O    21.4316  -15.9570
            9   C1b C    28.7162  -17.3604
            10  C1a C    29.9216  -18.0592
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1


entry: C06424
name: --- - Tetradecanoic acid - Tetradecanoate - Myristic acid
formula: C14H28O2
kcf:
ATOM        16
            1   C1b C    -0.4483   -0.2586
            2   C1b C     0.2690    0.1552
            3   C1b C    -1.1655    0.1552
            4   C1b C     0.9862   -0.2586
            5   C1b C    -1.8828   -0.2586
            6   C1b C     1.7035    0.1552
            7   C1b C    -2.5966    0.1552
            8   C1b C     2.4172   -0.2586
            9   C1b C    -3.3103   -0.2586
            10  C1b C     3.1310    0.1552
            11  C6a C    -4.0276    0.1552
            12  C1b C     3.8483   -0.2586
            13  O6a O    -4.7448   -0.2586
            14  O6a O    -4.0276    0.9862
            15  C1b C     4.5655    0.1552
            16  C1a C     5.2828   -0.2586
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1


entry: C06425
name: --- - Icosanoic acid - Eicosanoic acid - Arachidic acid
formula: C20H40O2
kcf:
ATOM        22
            1   C1b C    -0.9759   -0.2138
            2   C1b C    -0.3621    0.1448
            3   C1b C    -1.5897    0.1414
            4   C1b C     0.2517   -0.2103
            5   C1b C    -2.2069   -0.2172
            6   C1b C     0.8655    0.1483
            7   C1b C    -2.8172    0.1379
            8   C1b C     1.4793   -0.2069
            9   C1b C    -3.4310   -0.2207
            10  C1b C     2.0931    0.1517
            11  C1b C    -4.0448    0.1345
            12  C1b C     2.7034   -0.2034
            13  C1b C    -4.6586   -0.2241
            14  C1b C     3.3172    0.1552
            15  C6a C    -5.2724    0.1310
            16  C1b C     3.9310   -0.2000
            17  O6a O    -5.8862   -0.2276
            18  O6a O    -5.2724    0.8414
            19  C1b C     4.5483    0.1586
            20  C1b C     5.1621   -0.1966
            21  C1b C     5.7759    0.1621
            22  C1a C     6.3897   -0.1897
BOND        21
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1


entry: C06426
name: --- - (6Z,9Z,12Z)-Octadecatrienoic acid - 6,9,12-Octadecatrienoic acid - gamma-Linolenic acid
formula: C18H30O2
kcf:
ATOM        20
            1   C2b C    -1.0966   -0.2138
            2   C1b C    -0.4345    0.1690
            3   C2b C    -1.8655   -0.2138
            4   C2b C     0.2310   -0.2138
            5   C1b C    -2.5276    0.1690
            6   C2b C     1.0000   -0.2138
            7   C1b C    -3.1931   -0.2138
            8   C1b C     1.6621    0.1690
            9   C1b C    -3.8621    0.1759
            10  C2b C     2.3276   -0.2138
            11  C1b C    -4.5310   -0.2138
            12  C2b C     3.0931   -0.2138
            13  C6a C    -5.1966    0.1690
            14  C1b C     3.7586    0.1759
            15  O6a O    -5.8586   -0.2138
            16  O6a O    -5.1966    0.9379
            17  C1b C     4.4241   -0.2069
            18  C1b C     5.0897    0.1793
            19  C1b C     5.7552   -0.2000
            20  C1a C     6.4172    0.1862
BOND        19
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1


entry: C06427
formula: C18H30O2
name:
--- 
- (9Z,12Z,15Z)-Octadecatrienoic acid
- alpha-Linolenic acid
- 9,12,15-Octadecatrienoic acid
- Linolenate
- alpha-Linolenate

kcf:
ATOM        20
            1   C1b C    -1.1552    0.1172
            2   C1b C    -0.4897   -0.2655
            3   C1b C    -1.8172   -0.2690
            4   C2b C     0.1793    0.1207
            5   C1b C    -2.4828    0.1138
            6   C2b C     0.9448    0.1207
            7   C1b C    -3.1483   -0.2724
            8   C1b C     1.6069   -0.2655
            9   C1b C    -3.8172    0.1138
            10  C2b C     2.2724    0.1207
            11  C1b C    -4.4862   -0.2724
            12  C2b C     3.0379    0.1207
            13  C6a C    -5.1483    0.1103
            14  C1b C     3.7034   -0.2655
            15  O6a O    -5.8138   -0.2759
            16  O6a O    -5.1517    0.8759
            17  C2b C     4.3690    0.1138
            18  C2b C     5.1345    0.1138
            19  C1b C     5.8000   -0.2690
            20  C1a C     6.4621    0.1138
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1


entry: C06428
formula: C20H30O2
name:
--- 
- (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid
- (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid
- Eicosapentaenoic acid
- 5,8,11,14,17-Icosapentaenoic acid
- (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate

kcf:
ATOM        22
            1   C2b C    -1.0379    0.0931
            2   C2b C    -0.3552    0.0931
            3   C1b C    -1.6276   -0.2483
            4   C1b C     0.2345   -0.2483
            5   C2b C    -2.2138    0.0931
            6   C2b C     0.8241    0.0931
            7   C2b C    -2.8966    0.0931
            8   C2b C     1.5069    0.0931
            9   C1b C    -3.4828   -0.2483
            10  C1b C     2.1000   -0.2483
            11  C1b C    -4.0828    0.0931
            12  C2b C     2.6897    0.0931
            13  C1b C    -4.6724   -0.2483
            14  C2b C     3.3724    0.0931
            15  C6a C    -5.2621    0.0931
            16  C1b C     3.9690   -0.2483
            17  O6a O    -5.8552   -0.2483
            18  O6a O    -5.2621    0.7759
            19  C2b C     4.5586    0.0931
            20  C2b C     5.2414    0.0931
            21  C1b C     5.8345   -0.2483
            22  C1a C     6.4207    0.0931
BOND        21
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1


entry: C06429
formula: C22H32O2
name:
--- 
- (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid
- 4,7,10,13,16,19-Docosahexaenoic acid
- Docosahexaenoic acid

kcf:
ATOM        24
            1   C2b C    -1.4379   -0.1414
            2   C1b C    -0.9000    0.1690
            3   C2b C    -2.0552   -0.1414
            4   C2b C    -0.3655   -0.1414
            5   C1b C    -2.5897    0.1690
            6   C2b C     0.2517   -0.1414
            7   C2b C    -3.1207   -0.1414
            8   C1b C     0.7862    0.1690
            9   C2b C    -3.7414   -0.1414
            10  C2b C     1.3207   -0.1414
            11  C1b C    -4.2724    0.1690
            12  C2b C     1.9379   -0.1414
            13  C1b C    -4.8138   -0.1414
            14  C1b C     2.4793    0.1690
            15  C6a C    -5.3483    0.1690
            16  C2b C     3.0172   -0.1414
            17  O6a O    -5.8828   -0.1414
            18  O6a O    -5.3483    0.7862
            19  C2b C     3.6345   -0.1414
            20  C1b C     4.1724    0.1690
            21  C2b C     4.7034   -0.1414
            22  C2b C     5.3207   -0.1414
            23  C1b C     5.8586    0.1690
            24  C1a C     6.3931   -0.1414
BOND        23
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 1


entry: C06430
name: --- - D-Galacturonolactone - D-gamma-Galacturonolactone
formula: C6H8O6
kcf:
ATOM        12
            1   C1y C    -0.2759    0.0931
            2   C1y C    -0.0207   -0.6931
            3   O7x O     0.3931    0.5793
            4   C1c C    -1.0621    0.3448
            5   C1y C     0.8034   -0.6931
            6   O1a O    -0.5034   -1.3586
            7   C7x C     1.0621    0.0931
            8   C4a C    -1.2345    1.1517
            9   O1a O    -1.6759   -0.2069
            10  O1a O     1.2897   -1.3586
            11  O7x O     1.8483    0.3448
            12  O4a O    -0.6207    1.7069
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    8  12 2
            12    5   7 1


entry: C06433
name: --- - 5'-Benzoylphosphoadenosine
formula: C17H18N5O8P
kcf:
ATOM        31
            1   N4y N     2.4828    0.5034
            2   C8y C     3.1172    0.0655
            3   C1y C     1.7241    0.2552
            4   C8x C     2.7690    1.3310
            5   C8y C     3.8483    0.6034
            6   N5x N     3.1966   -0.7759
            7   O2x O     1.0483    0.7621
            8   C1y C     1.4690   -0.4862
            9   N5x N     3.6276    1.3276
            10  C8y C     4.5931    0.2759
            11  C8x C     3.9828   -1.1241
            12  C1y C     0.3931    0.2897
            13  C1y C     0.6483   -0.4862
            14  O1a O     1.8586   -1.1586
            15  N5x N     4.6897   -0.6069
            16  N1a N     5.2483    0.7655
            17  C1b C    -0.3897    0.5448
            18  O1a O     0.3828   -1.2690
            19  O2b O    -1.0035   -0.0034
            20  P1b P    -1.8310   -0.0034
            21  O7a O    -2.6552   -0.0034
            22  O1c O    -1.8345   -0.8310
            23  O3b O    -1.8345    0.8207
            24  C7a C    -3.3690    0.4103
            25  C8y C    -4.0828    0.0000
            26  O7a O    -3.3690    1.2345
            27  C8x C    -4.0828   -0.8241
            28  C8x C    -4.7966    0.4103
            29  C8x C    -4.7966   -1.2379
            30  C8x C    -5.5138    0.0000
            31  C8x C    -5.5138   -0.8241
BOND        34
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 1
            27   25  28 2
            28   27  29 2
            29   28  30 1
            30   29  31 1
            31    5   9 1
            32   11  15 1
            33   12  13 1
            34   30  31 2


entry: C06435
name: --- - 5'-Butyrylphosphoinosine
formula: C14H19N4O9P
kcf:
ATOM        28
            1   N4y N     2.5931    0.5897
            2   C8y C     1.8241    0.8345
            3   C1y C     2.0724   -0.5310
            4   C8x C     3.0690    1.2379
            5   C8y C     1.8241    1.6483
            6   N5x N     1.1207    0.4276
            7   O2x O     1.4207   -0.0655
            8   C1y C     1.8241   -1.3035
            9   N5x N     2.5966    1.9000
            10  C8y C     1.1207    2.0483
            11  C8x C     0.4276    0.8345
            12  C1y C     0.7724   -0.5310
            13  C1y C     1.0138   -1.3035
            14  O1a O     2.3000   -1.9517
            15  N4x N     0.4276    1.6483
            16  O5x O     1.1172    2.8517
            17  C1b C     0.0138   -0.2793
            18  O1a O     0.5448   -1.9483
            19  O2b O    -0.5862   -0.8172
            20  P1b P    -1.4103   -0.8172
            21  O7a O    -2.2345   -0.8172
            22  O1c O    -1.4138   -1.6414
            23  O3b O    -1.4138    0.0069
            24  C7a C    -2.9483   -0.4034
            25  C1b C    -3.6621   -0.8172
            26  O7a O    -2.9483    0.4207
            27  C1b C    -4.3759   -0.4034
            28  C1a C    -5.0931   -0.8172
BOND        30
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 1
            27   27  28 1
            28    5   9 1
            29   11  15 1
            30   12  13 1


entry: C06436
name: --- - 5'-Butyrylphosphouridine
formula: C13H19N2O10P
kcf:
ATOM        26
            1   C1y C     1.5379    0.0828
            2   N4y N     2.3310    0.3414
            3   O2x O     0.8931    0.5552
            4   C1y C     1.2966   -0.7276
            5   C8y C     2.9517   -0.2103
            6   C8x C     2.5035    1.1517
            7   C1y C     0.2207    0.0621
            8   C1y C     0.4655   -0.7276
            9   O1a O     1.7828   -1.3931
            10  N4x N     3.7414    0.0517
            11  O5x O     2.7862   -1.0172
            12  C8x C     3.2828    1.4172
            13  C1b C    -0.5690    0.3172
            14  O1a O    -0.0241   -1.3897
            15  C8y C     3.9103    0.8621
            16  O2b O    -1.1552   -0.2586
            17  O5x O     4.6966    1.1207
            18  P1b P    -1.9793   -0.2586
            19  O7a O    -2.8034   -0.2586
            20  O1c O    -1.9828   -1.0828
            21  O3b O    -1.9828    0.5655
            22  C7a C    -3.5207    0.1552
            23  C1b C    -4.2345   -0.2586
            24  O7a O    -3.5207    0.9793
            25  C1b C    -4.9483    0.1552
            26  C1a C    -5.6621   -0.2586
BOND        27
            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     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  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 2
            24   23  25 1
            25   25  26 1
            26    7   8 1
            27   12  15 1


entry: C06437
name: --- - 1,3-Diacylglycerol
formula: C5H6O5R2
kcf:
ATOM        12
            1   C1c C    -0.9483   -0.5517
            2   C1b C    -0.2345   -0.9621
            3   C1b C    -0.9483    0.2724
            4   O1a O    -1.6655   -0.9621
            5   O7a O     0.4793   -0.5517
            6   O7a O    -0.2345    0.6862
            7   C7a C     1.1931   -0.9621
            8   C7a C    -0.2448    1.5172
            9   O7a O     1.1931   -1.7897
            10  R   R     1.9069   -0.5517
            11  O7a O    -0.9621    1.9207
            12  R   R     0.4655    1.9345
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     7  10 1
            10    8  11 2
            11    8  12 1


entry: C06438
name: --- - Prostaglandin D1
formula: C20H34O5
kcf:
ATOM        25
            1   C1y C    -2.1207    0.3207
            2   C1y C    -2.1517   -0.5103
            3   C1y C    -2.8966    0.6069
            4   C1b C    -1.4345    0.7793
            5   C5x C    -2.9552   -0.7310
            6   C2b C    -1.4345   -0.9172
            7   C1x C    -3.4138   -0.0379
            8   O1a O    -3.1241    1.4138
            9   C1b C    -0.6931    0.4138
            10  O5x O    -3.2483   -1.5138
            11  C2b C    -0.7241   -0.5000
            12  C1b C    -0.0069    0.8724
            13  C1c C    -0.0069   -0.9069
            14  C1b C     0.7310    0.5069
            15  C1b C     0.7069   -0.4931
            16  O1a O    -0.0103   -1.7448
            17  C1b C     1.4172    0.9655
            18  C1b C     1.4276   -0.9000
            19  C1b C     2.1586    0.6034
            20  C1b C     2.1379   -0.4897
            21  C6a C     2.8448    1.0621
            22  C1b C     2.8517   -0.8966
            23  O6a O     3.5828    0.6966
            24  O6a O     2.7897    1.8828
            25  C1a C     3.5690   -0.4862
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: C06439
name: --- - Prostaglandin E3
formula: C20H30O5
kcf:
ATOM        25
            1   C1y C    -2.2034    0.3828
            2   C1y C    -2.2069   -0.4345
            3   C5x C    -2.9793    0.6345
            4   C1b C    -1.3690    1.1207
            5   C1y C    -2.9724   -0.6828
            6   C2b C    -1.4966   -0.8345
            7   C1x C    -3.4552   -0.0276
            8   O5x O    -3.2483    1.4345
            9   C2b C    -0.6655    0.7103
            10  O1a O    -3.2310   -1.4862
            11  C2b C    -0.7931   -0.4345
            12  C2b C     0.1379    0.7103
            13  C1c C    -0.0897   -0.8345
            14  C1b C     0.8379    1.1207
            15  C1b C     0.6138   -0.4345
            16  O1a O    -0.0897   -1.6483
            17  C1b C     1.5345    0.7172
            18  C2b C     1.3207   -0.8345
            19  C1b C     2.2379    1.1241
            20  C2b C     2.1448   -0.8345
            21  C6a C     2.9379    0.7276
            22  C1b C     2.8517   -0.4172
            23  O6a O     3.6586    1.1448
            24  O6a O     2.9483   -0.0966
            25  C1a C     3.5690   -0.8241
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: C06440
name: --- - 2-Dehydro-D-glucono-1,5-lactone
formula: C6H8O6
kcf:
ATOM        12
            1   C1y C    -0.5379    0.5172
            2   C1y C    -0.5379   -0.3138
            3   O7x O     0.1793    0.9345
            4   C1b C    -1.2552    0.9345
            5   C1y C     0.1793   -0.7241
            6   O1a O    -1.2552   -0.7241
            7   C7x C     0.8966    0.5172
            8   O1a O    -1.9759    0.5172
            9   C5x C     0.8966   -0.3138
            10  O1a O     0.1793   -1.5552
            11  O7x O     1.6138    0.9345
            12  O5x O     1.6138   -0.7241
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    9  12 2
            12    7   9 1


entry: C06441
name: --- - L-Xylulose 1-phosphate
formula: C5H11O8P
kcf:
ATOM        14
            1   C1z C    -0.5345    0.1724
            2   C1y C    -0.7793   -0.6000
            3   C1b C     0.0517    0.7621
            4   O2x O    -1.2172    0.6655
            5   O1a O     0.2276   -0.1069
            6   C1y C    -1.6172   -0.6000
            7   O1a O    -0.2966   -1.2724
            8   O2b O     0.8034    0.4172
            9   C1x C    -1.8828    0.1862
            10  O1a O    -2.1000   -1.2759
            11  P1b P     1.6276    0.4172
            12  O1c O     1.6241   -0.4069
            13  O1c O     2.4552    0.4172
            14  O3b O     1.6241    1.2414
BOND        14
            1     1   2 1
            2     1   3 1 #Either
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Up
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
            14    6   9 1


entry: C06442
formula: C6H12N2O3
name:
--- 
- N-gamma-Acetyldiaminobutyrate
- N-Acetyl-L-2,4-diaminobutyrate
- N-Acetyl-L-2,4-diaminobutanoate

kcf:
ATOM        11
            1   C1b C     0.2586    0.3000
            2   C1c C     0.9759   -0.1069
            3   C1b C    -0.4552   -0.1103
            4   C6a C     1.6931    0.3069
            5   N1a N     0.9724   -0.9379
            6   N1b N    -1.1724    0.2966
            7   O6a O     2.4103   -0.1034
            8   O6a O     1.6897    1.1345
            9   C5a C    -1.8897   -0.1172
            10  C1a C    -2.6034    0.2966
            11  O5a O    -1.8931   -0.9414
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2


entry: C06443
name: --- - Hydroxamate - Hydroxamic acid
formula: CH2NO2R
kcf:
ATOM        5
            1   C5a C    -0.1448   -0.2448
            2   N1b N    -0.1448    0.5793
            3   O5a O     0.5724   -0.6655
            4   R   R    -0.8586   -0.6621
            5   O1b O     0.5724    0.9931
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1


entry: C06444
name: --- - Benzoyldehydro-2,3-dihydroxy-benzone
formula: C13H13NO3
kcf:
ATOM        17
            1   C8y C     0.0931   -0.8241
            2   C1c C     0.0862    0.0000
            3   C8y C     0.8069   -1.2379
            4   C8x C    -0.6241   -1.2379
            5   N1b N    -0.6310    0.4103
            6   O1a O     0.8000    0.4172
            7   C8y C     0.8069   -2.0621
            8   O1a O     1.5138   -0.8207
            9   C8x C    -0.6241   -2.0621
            10  C8y C    -0.6345    1.2379
            11  C8x C     0.0931   -2.4759
            12  O1a O     1.5138   -2.4759
            13  C8x C     0.0759    1.6552
            14  C8x C    -1.3517    1.6448
            15  C8x C     0.0724    2.4793
            16  C8x C    -1.3552    2.4724
            17  C8x C    -0.6448    2.8862
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 2
            13   10  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17    9  11 1
            18   16  17 1


entry: C06446
name: --- - 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine
formula: C20H24N2O8
kcf:
ATOM        30
            1   C8y C     2.1793   -0.8724
            2   C1c C     2.1724   -0.0414
            3   C8y C     2.8966   -1.2828
            4   C8x C     1.4586   -1.2828
            5   N1b N     1.4517    0.3759
            6   O1a O     2.8897    0.3793
            7   C8y C     2.8966   -2.1138
            8   O1a O     3.6103   -0.8655
            9   C8x C     1.4586   -2.1138
            10  C1c C     1.4448    1.2034
            11  C8x C     2.1793   -2.5310
            12  O1a O     3.6103   -2.5310
            13  C1b C     0.7345    1.6103
            14  C6a C     2.1621    1.6207
            15  C1b C     0.0207    1.2000
            16  O6a O     2.8759    1.2069
            17  O6a O     2.1586    2.4448
            18  C1b C    -0.6897    1.6069
            19  C1b C    -1.4034    1.1966
            20  N1b N    -2.1172    1.6035
            21  C5a C    -2.8345    1.1966
            22  C8y C    -2.8379    0.3690
            23  O5a O    -3.5483    1.6069
            24  C8y C    -3.5552   -0.0379
            25  C8x C    -2.1241   -0.0448
            26  C8y C    -3.5586   -0.8621
            27  O1a O    -4.2690    0.3759
            28  C8x C    -2.1310   -0.8724
            29  C8x C    -2.8448   -1.2793
            30  O1a O    -4.2793   -1.2655
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 2
            24   22  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 2
            28   26  29 2
            29   26  30 1
            30    9  11 1
            31   28  29 1


entry: C06447
name: --- - 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide
formula: C20H25N3O7
kcf:
ATOM        30
            1   C8y C     2.1793   -0.8724
            2   C1c C     2.1724   -0.0414
            3   C8y C     2.8966   -1.2828
            4   C8x C     1.4586   -1.2828
            5   N1b N     1.4517    0.3759
            6   O1a O     2.8897    0.3793
            7   C8y C     2.8966   -2.1138
            8   O1a O     3.6103   -0.8655
            9   C8x C     1.4586   -2.1138
            10  C1c C     1.4448    1.2034
            11  C8x C     2.1793   -2.5310
            12  O1a O     3.6103   -2.5310
            13  C1b C     0.7345    1.6103
            14  C5a C     2.1621    1.6207
            15  C1b C     0.0207    1.2000
            16  N1a N     2.8759    1.2069
            17  O5a O     2.1586    2.4448
            18  C1b C    -0.6897    1.6069
            19  C1b C    -1.4034    1.1966
            20  N1b N    -2.1172    1.6035
            21  C5a C    -2.8345    1.1966
            22  C8y C    -2.8379    0.3690
            23  O5a O    -3.5483    1.6069
            24  C8y C    -3.5552   -0.0379
            25  C8x C    -2.1241   -0.0448
            26  C8y C    -3.5586   -0.8621
            27  O1a O    -4.2690    0.3759
            28  C8x C    -2.1310   -0.8724
            29  C8x C    -2.8448   -1.2793
            30  O1a O    -4.2793   -1.2655
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 2
            24   22  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 2
            28   26  29 2
            29   26  30 1
            30    9  11 1
            31   28  29 1


entry: C06448
name: --- - Myxochlin A
formula: C20H26N2O7
kcf:
ATOM        29
            1   C8y C     2.2552   -0.7862
            2   C1c C     2.2448    0.0414
            3   C8y C     2.9690   -1.2000
            4   C8x C     1.5345   -1.2000
            5   N1b N     1.5241    0.4586
            6   O1a O     2.9621    0.4621
            7   C8y C     2.9690   -2.0276
            8   O1a O     3.6828   -0.7828
            9   C8x C     1.5345   -2.0276
            10  C1c C     1.5207    1.2897
            11  C8x C     2.2552   -2.4448
            12  O1a O     3.6828   -2.4448
            13  C1b C     0.8069    1.6965
            14  C1b C     2.2379    1.7035
            15  C1b C     0.0966    1.2828
            16  O1a O     2.9483    1.2931
            17  C1b C    -0.6172    1.6931
            18  C1b C    -1.3276    1.2793
            19  N1b N    -2.0414    1.6897
            20  C5a C    -2.7586    1.2793
            21  C8y C    -2.7621    0.4552
            22  O5a O    -3.4759    1.6931
            23  C8y C    -3.4793    0.0448
            24  C8x C    -2.0517    0.0379
            25  C8y C    -3.4828   -0.7793
            26  O1a O    -4.1966    0.4586
            27  C8x C    -2.0552   -0.7862
            28  C8x C    -2.7724   -1.1966
            29  O1a O    -4.2034   -1.1828
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   21  24 1
            24   23  25 1
            25   23  26 1
            26   24  27 2
            27   25  28 2
            28   25  29 1
            29    9  11 1
            30   27  28 1


entry: C06449
name: --- - Myxochlin B
formula: C20H27N3O6
kcf:
ATOM        29
            1   C8y C     2.2552   -0.7862
            2   C1c C     2.2448    0.0414
            3   C8y C     2.9690   -1.2000
            4   C8x C     1.5345   -1.2000
            5   N1b N     1.5241    0.4586
            6   O1a O     2.9621    0.4621
            7   C8y C     2.9690   -2.0276
            8   O1a O     3.6828   -0.7828
            9   C8x C     1.5345   -2.0276
            10  C1c C     1.5207    1.2897
            11  C8x C     2.2552   -2.4448
            12  O1a O     3.6828   -2.4448
            13  C1b C     0.8069    1.6965
            14  C1b C     2.2379    1.7035
            15  C1b C     0.0966    1.2828
            16  N1a N     2.9483    1.2931
            17  C1b C    -0.6172    1.6931
            18  C1b C    -1.3276    1.2793
            19  N1b N    -2.0414    1.6897
            20  C5a C    -2.7586    1.2793
            21  C8y C    -2.7621    0.4552
            22  O5a O    -3.4759    1.6931
            23  C8y C    -3.4793    0.0448
            24  C8x C    -2.0517    0.0379
            25  C8y C    -3.4828   -0.7793
            26  O1a O    -4.1966    0.4586
            27  C8x C    -2.0552   -0.7862
            28  C8x C    -2.7724   -1.1966
            29  O1a O    -4.2034   -1.1828
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   21  24 1
            24   23  25 1
            25   23  26 1
            26   24  27 2
            27   25  28 2
            28   25  29 1
            29    9  11 1
            30   27  28 1


entry: C06450
name: --- - Myxochlin C
formula: C27H31N3O9
kcf:
ATOM        39
            1   C8y C     1.1897   -1.4897
            2   C1c C     1.1793   -0.6586
            3   C8y C     1.9035   -1.9000
            4   C8x C     0.4690   -1.9000
            5   N1b N     0.4586   -0.2448
            6   O1a O     1.8966   -0.2379
            7   C8y C     1.9035   -2.7310
            8   O1a O     2.6172   -1.4862
            9   C8x C     0.4690   -2.7310
            10  C1c C     0.4552    0.5862
            11  C8x C     1.1897   -3.1483
            12  O1a O     2.6172   -3.1483
            13  C1b C     1.1724    1.0035
            14  C1b C    -0.2586    0.9931
            15  N1b N     1.1690    1.8276
            16  C1b C    -0.9690    0.5828
            17  C5a C     1.8793    2.2448
            18  C1b C    -1.6828    0.9897
            19  C8y C     2.5931    1.8310
            20  O5a O     1.8759    3.0690
            21  C1b C    -2.3931    0.5793
            22  C8y C     3.3103    2.2414
            23  C8x C     2.5897    1.0069
            24  N1b N    -3.1069    0.9862
            25  C8y C     4.0207    1.8241
            26  O1a O     3.3000    3.0690
            27  C8x C     3.3000    0.5897
            28  C5a C    -3.8241    0.5793
            29  C8x C     4.0172    1.0000
            30  O1a O     4.7310    2.2448
            31  C8y C    -3.8276   -0.2483
            32  O5a O    -4.5414    0.9897
            33  C8y C    -4.5448   -0.6552
            34  C8x C    -3.1172   -0.6655
            35  C8y C    -4.5483   -1.4793
            36  O1a O    -5.2621   -0.2448
            37  C8x C    -3.1207   -1.4897
            38  C8x C    -3.8379   -1.8966
            39  O1a O    -5.2690   -1.8862
BOND        41
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24   22  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   25  30 1
            30   28  31 1
            31   28  32 2
            32   31  33 2
            33   31  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 2
            37   35  38 2
            38   35  39 1
            39    9  11 1
            40   27  29 2
            41   37  38 1


entry: C06451
name: --- - 2-Hydroxyethylphosphonate
formula: C2H7O4P
kcf:
ATOM        7
            1   C1b C     0.3586    0.2000
            2   P1b P    -0.4655    0.2069
            3   C1b C     0.7655   -0.5172
            4   O1c O    -1.3172    0.2138
            5   O1c O    -0.4655   -0.6138
            6   O3b O    -0.4655    1.0345
            7   O1a O     1.5897   -0.5241
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C06452
name: --- - 2-Hydroxypropylphosphonate
formula: C3H9O4P
kcf:
ATOM        8
            1   P1b P    -0.6069   -0.0103
            2   C1b C     0.1034    0.4103
            3   O1c O    -1.4621   -0.0034
            4   O1c O    -0.6069   -0.8310
            5   O3b O    -0.6069    0.8172
            6   C1c C     0.8207    0.0069
            7   C1a C     1.5310    0.4276
            8   O1a O     0.8310   -0.8172
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 1


entry: C06454
name: --- - Phosphonomycin - Fosfomycin
formula: C3H7O4P
kcf:
ATOM        8
            1   C1y C    31.2200  -15.2600
            2   C1y C    32.6200  -15.2600
            3   O2x O    31.9200  -14.0700
            4   P1b P    30.0300  -15.9600
            5   C1a C    33.8100  -15.9600
            6   O3b O    28.7700  -16.6600
            7   O1c O    29.3300  -14.7700
            8   O1c O    30.7300  -17.1500
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   1 1
            4     1   4 1 #Up
            5     2   5 1 #Up
            6     4   6 2
            7     4   7 1
            8     4   8 1


entry: C06455
name: --- - Hydroxymethylphosphonate
formula: CH5O4P
kcf:
ATOM        6
            1   P1b P     4.3489  -12.1023
            2   C1b C     5.1732  -12.1057
            3   O3b O     4.3455  -12.9264
            4   O1c O     3.5249  -12.1023
            5   O1c O     4.3455  -11.2748
            6   O1a O     5.8912  -11.6920
BOND        5
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     2   6 1


entry: C06456
name: --- - Phosphonoformate - Foscarmet
formula: CH3O5P
kcf:
ATOM        7
            1   P1b P    21.9211  -15.6374
            2   C6a C    23.3198  -15.6432
            3   O1c O    21.9153  -17.0359
            4   O1c O    20.5226  -15.6374
            5   O3b O    21.9153  -14.2330
            6   O6a O    24.0147  -16.8586
            7   O6a O    24.0247  -14.4338
BOND        6
            1     1   3 1
            2     1   4 1
            3     1   5 2
            4     2   6 1
            5     1   2 1
            6     2   7 2


entry: C06457
formula: C11H22N3O6P
name:
--- 
- Bialaphos
- 2-Amino-4-(methylphosphino)butyrylalanylalanine
- gamma-(Hydroxymethylphosphinyl)-L-alpha-aminobutyryl-L-alanyl-L- alanine

kcf:
ATOM        21
            1   P1a P     3.5483   -0.1966
            2   C1b C     2.8345    0.2172
            3   C1a C     4.2621    0.2172
            4   O1c O     3.3345    0.6034
            5   O3b O     3.5483   -1.0207
            6   C1b C     2.1207   -0.1966
            7   C1c C     1.4034    0.2172
            8   C5a C     0.6897   -0.1966
            9   N1a N     1.4034    1.0414
            10  N1b N    -0.0241    0.2172
            11  O5a O     0.6897   -1.0207
            12  C1c C    -0.7379   -0.1966
            13  C5a C    -1.4517    0.2172
            14  C1a C    -0.7379   -1.0207
            15  N1b N    -2.1655   -0.1966
            16  O5a O    -1.4517    1.0414
            17  C1c C    -2.8828    0.2172
            18  C6a C    -3.5966   -0.1966
            19  C1a C    -2.8828    1.0414
            20  O6a O    -4.3103    0.2172
            21  O6a O    -3.5966   -1.0207
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13   12  14 1 #Up
            14   13  15 1
            15   13  16 2
            16   15  17 1
            17   17  18 1
            18   17  19 1 #Down
            19   18  20 1
            20   18  21 2


entry: C06459
name: --- - N-Trimethyl-2-aminoethylphosphonate - 2-Trimethylaminoethylphosphonate
formula: C5H15NO3P
kcf:
ATOM        10
            1   P1b P    -1.0621   -0.2586
            2   C1b C    -0.2345   -0.2586
            3   O1c O    -1.8862   -0.2586
            4   O1c O    -1.0655   -1.0862
            5   O3b O    -1.0655    0.5655
            6   C1b C     0.3483    0.3276
            7   N1d N     1.1448    0.1172 #+
            8   C1a C     1.7276    0.7034
            9   C1a C     1.3621   -0.6793
            10  C1a C     0.7310    0.8310
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 1


entry: C06461
name: --- - Hydroxyaldehyde
formula: C2H3O2R
kcf:
ATOM        5
            1   C1c C    -0.1414    0.2483
            2   C4a C     0.5724   -0.1655
            3   O1a O    -0.1414    1.0759
            4   R   R    -0.8621   -0.1655
            5   O4a O     0.5724   -0.9931
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2


entry: C06462
name: --- - Leukotriene F4 - LTF4
formula: C28H44N2O8S
kcf:
ATOM        39
            1   C1c C     0.0310    1.4724
            2   S2a S     0.4000    0.4862
            3   C1c C     0.7034    1.8586
            4   C2b C    -0.6517    1.8621
            5   C1b C     1.1828    0.4897
            6   C1b C     1.3862    1.4724
            7   O1a O     0.7069    2.6483
            8   C2b C    -1.3310    1.4759
            9   C1c C     1.5724   -0.1897
            10  C1b C     2.0690    1.8586
            11  C2b C    -2.0103    1.8621
            12  N1b N     1.1862   -0.8759
            13  C6a C     2.3517   -0.1897
            14  C1b C     2.7448    1.4690
            15  C2b C    -2.6931    1.4759
            16  C5a C     1.5759   -1.5552
            17  O6a O     2.7586   -0.9034
            18  O6a O     2.7483    0.4897
            19  C6a C     3.4241    1.8552
            20  C2b C    -3.3724    1.8655
            21  C1b C     1.1897   -2.2310
            22  O5a O     2.3586   -1.5552
            23  O6a O     4.1069    1.4690
            24  O6a O     3.4276    2.6655
            25  C2b C    -4.1517    1.8586
            26  C1b C     0.4069   -2.2310
            27  C1b C    -4.8207    0.5483
            28  C1c C     0.0138   -2.9138
            29  C2b C    -4.2000   -0.7966
            30  C6a C    -0.7724   -2.9172
            31  N1a N     0.4103   -3.5897
            32  C2b C    -3.4172   -0.7931
            33  O6a O    -1.1655   -2.2345
            34  O6a O    -1.1621   -3.5931
            35  C1b C    -2.7414   -0.3931
            36  C1b C    -2.0552   -0.7862
            37  C1b C    -1.3862   -0.3862
            38  C1b C    -0.6931   -0.7793
            39  C1a C    -0.1345   -0.2655
BOND        38
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1 #Up
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   19  23 1
            23   19  24 2
            24   20  25 2
            25   21  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 2
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1


entry: C06463
name: --- - D-Threose - D-threo-Tetrose
formula: C4H8O4
kcf:
ATOM        8
            1   C1y C     0.2379   -0.3138
            2   C1y C    -0.5931   -0.3138
            3   C1y C     0.4828    0.4586
            4   O1a O     0.7241   -0.9793
            5   C1x C    -0.8552    0.4690
            6   O1a O    -1.0690   -0.9828
            7   O2x O    -0.1931    0.9552
            8   O1a O     1.2690    0.7103
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Either
            8     5   7 1


entry: C06464
name: --- - D-Altrose - D-altro-Hexose
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C    -0.5586    0.5138
            2   C1y C    -0.5586   -0.2966
            3   O2x O     0.1759    0.9172
            4   C1b C    -1.2897    0.9172
            5   C1y C     0.1759   -0.6931
            6   O1a O    -1.2897   -0.6931
            7   C1y C     0.9103    0.5138
            8   O1a O    -1.9310    0.3966
            9   C1y C     0.9103   -0.2966
            10  O1a O     0.1724   -1.5035
            11  O1a O     1.6414    0.9172
            12  O1a O     1.6414   -0.6931
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Either
            11    9  12 1 #Up
            12    7   9 1


entry: C06465
name: --- - D-Gulose - D-gulo-Hexose
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C    -0.5586    0.5138
            2   C1y C    -0.5586   -0.2966
            3   O2x O     0.1759    0.9172
            4   C1b C    -1.2897    0.9172
            5   C1y C     0.1759   -0.6931
            6   O1a O    -1.2897   -0.6931
            7   C1y C     0.9103    0.5138
            8   O1a O    -1.9310    0.3966
            9   C1y C     0.9103   -0.2966
            10  O1a O     0.1724   -1.5035
            11  O1a O     1.6414    0.9172
            12  O1a O     1.6414   -0.6931
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1


entry: C06466
name: --- - D-Idose - D-ido-Hexose
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C    -0.5586    0.5138
            2   C1y C    -0.5586   -0.2966
            3   O2x O     0.1759    0.9172
            4   C1b C    -1.2897    0.9172
            5   C1y C     0.1759   -0.6931
            6   O1a O    -1.2897   -0.6931
            7   C1y C     0.9103    0.5138
            8   O1a O    -1.9310    0.3966
            9   C1y C     0.9103   -0.2966
            10  O1a O     0.1724   -1.5035
            11  O1a O     1.6414    0.9172
            12  O1a O     1.6414   -0.6931
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Either
            11    9  12 1 #Up
            12    7   9 1


entry: C06467
name: --- - D-Talose - D-talo-Hexose
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C    -0.5586    0.5138
            2   C1y C    -0.5586   -0.2966
            3   O2x O     0.1759    0.9172
            4   C1b C    -1.2897    0.9172
            5   C1y C     0.1759   -0.6931
            6   O1a O    -1.2897   -0.6931
            7   C1y C     0.9103    0.5138
            8   O1a O    -1.9310    0.3966
            9   C1y C     0.9103   -0.2966
            10  O1a O     0.1724   -1.5035
            11  O1a O     1.6414    0.9172
            12  O1a O     1.6414   -0.6931
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Up
            12    7   9 1


entry: C06468
formula: C6H12O6
name:
--- 
- D-Psicose
- D-ribo-2-Hexulose
- D-ribo-2-Ketohexulose
- D-erythro-Hexulose
- D-Pseudofructose
- D-Allulose
- D-Altrulose

kcf:
ATOM        12
            1   C1z C     0.3034    0.5586
            2   C1y C     0.3034   -0.2517
            3   O2x O    -0.4310    0.9621
            4   C1b C     1.0379    0.9621
            5   O1a O     1.0966    0.3345
            6   C1y C    -0.4310   -0.6483
            7   O1a O     1.0379   -0.6483
            8   C1x C    -1.1655    0.5586
            9   O1a O     1.7414    0.5345
            10  C1y C    -1.1655   -0.2517
            11  O1a O    -0.4345   -1.4586
            12  O1a O    -1.8931   -0.6483
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Down
            11   10  12 1 #Down
            12    8  10 1


entry: C06469
name: --- - Neuraminic acid - 5-Amino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid
formula: C9H17NO8
kcf:
ATOM        18
            1   C1y C    -0.4138   -0.2103
            2   O2x O     0.3069    0.2000
            3   C1y C    -0.4138   -1.0414
            4   C1c C    -1.1310    0.2034
            5   C1z C     1.0241   -0.2103
            6   C1y C     0.3069   -1.4552
            7   N1a N    -1.1310   -1.4586
            8   C1c C    -1.1310    1.0310
            9   O1a O    -1.8517   -0.2103
            10  C1x C     1.0241   -1.0414
            11  C6a C     1.6069    0.3793
            12  O1a O     1.8207   -0.4241
            13  O1a O     0.3069   -2.2862
            14  C1b C    -1.8517    1.4483
            15  O1a O    -0.4138    1.4483
            16  O6a O     2.4103    0.1690
            17  O6a O     1.3828    1.1793
            18  O1a O    -1.8483    2.2759
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Either
            11    5  12 1
            12    6  13 1 #Down
            13    8  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   11  17 2
            17   14  18 1
            18    6  10 1


entry: C06470
formula: C9H17NO7
name:
--- 
- Muramic acid
- 2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose
- 3-O-alpha-Carboxyethyl-D-glucosamine

kcf:
ATOM        17
            1   C1y C     0.4172    0.0000
            2   C1y C    -0.2724    0.4034
            3   C1y C     1.1138    0.4034
            4   O2a O     0.4207   -0.7966
            5   C1y C    -0.2724    1.2034
            6   O1a O    -0.9586    0.0000
            7   C1y C     1.1138    1.2034
            8   N1a N     1.7241   -0.2000
            9   C1c C    -0.0138   -1.5000
            10  O2x O     0.4172    1.6069
            11  C1b C    -0.9586    1.6069
            12  O1a O     1.8069    1.6069
            13  C6a C    -0.8379   -1.4724
            14  C1a C     0.3759   -2.2241
            15  O1a O    -1.5724    1.0828
            16  O6a O    -1.2276   -0.7483
            17  O6a O    -1.2724   -2.1759
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Either
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   13  16 1
            16   13  17 2
            17    7  10 1


entry: C06471
name: --- - Abequose - 3,6-Deoxy-D-galactose - 3,6-Deoxy-D-xylo-hexose - 3-Deoxy-D-fucose
formula: C6H12O4
kcf:
ATOM        10
            1   C1y C    -0.7138   -0.4138
            2   C1y C    -0.7138    0.4138
            3   C1x C     0.0000   -0.8241
            4   O1a O    -1.4276   -0.8241
            5   O2x O     0.0000    0.8241
            6   C1a C    -1.4276    0.8241
            7   C1y C     0.7138   -0.4138
            8   C1y C     0.7138    0.4138
            9   O1a O     1.4276   -0.8241
            10  O1a O     1.4276    0.8241
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
            8     7   9 1 #Down
            9     8  10 1 #Either
            10    7   8 1


entry: C06472
name: --- - L-Iduronic acid
formula: C6H10O7
kcf:
ATOM        13
            1   C1y C    -0.4448    0.3828
            2   C1y C    -0.4448   -0.4483
            3   O2x O     0.2759    0.7966
            4   C6a C    -1.1586    0.7966
            5   C1y C     0.2759   -0.8621
            6   O1a O    -1.1586   -0.8621
            7   C1y C     0.9931    0.3828
            8   O6a O    -1.8724    0.3862
            9   O6a O    -1.1552    1.6241
            10  C1y C     0.9931   -0.4483
            11  O1a O     0.2793   -1.6862
            12  O1a O     1.7069    0.7966
            13  O1a O     1.7069   -0.8621
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Either
            12   10  13 1 #Down
            13    7  10 1


entry: C06473
name: --- - 2-Keto-D-gluconic acid - alpha-D-arabino-2-Hexulosonic acid
formula: C6H10O7
kcf:
ATOM        13
            1   C1c C    -0.0793    0.2345
            2   C1c C    -0.0828   -0.5897
            3   C5a C    -0.0759    1.0586
            4   O1a O    -0.9034    0.2379
            5   C1c C    -0.0897   -1.4138
            6   O1a O     0.7414   -0.5897
            7   C6a C    -0.0724    1.8862
            8   O5a O     0.7483    1.0586
            9   C1b C    -0.0931   -2.2414
            10  O1a O     0.7379   -1.4138
            11  O6a O    -0.7897    2.2966
            12  O6a O     0.6414    2.3000
            13  O1a O    -0.6793   -2.8241
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1


entry: C06474
name: --- - 3,6-Anhydrogalactopyranose - 3,6-Anhydro-D-galactose
formula: C6H10O5
kcf:
ATOM        11
            1   C1y C    -0.0172    0.1517
            2   C1y C    -0.2759   -0.6345
            3   C1c C     0.7655    0.4034
            4   O2x O    -0.6862    0.6379
            5   C1y C    -1.1000   -0.6345
            6   O1a O     0.2103   -1.3000
            7   C4a C     0.9379    1.2103
            8   O1a O     1.3793   -0.1483
            9   C1x C    -1.3552    0.1517
            10  O1a O    -1.5828   -1.3000
            11  O4a O     1.7241    1.4655
BOND        11
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    5   9 1


entry: C06475
name: --- - Prostaglandin F1alpha - (13E,15S)-9alpha,11alpha-9,11,15-Trihydroxyprost-13-en-1-oic acid
formula: C20H36O5
kcf:
ATOM        25
            1   C1y C    -2.1586    0.4172
            2   C1y C    -2.1621   -0.4172
            3   C1y C    -2.9517    0.6724
            4   C1b C    -1.4414    0.8345
            5   C1y C    -2.9414   -0.6724
            6   C2b C    -1.4414   -0.8276
            7   C1x C    -3.4379   -0.0034
            8   O1a O    -3.2103    1.4586
            9   C1b C    -0.7241    0.4172
            10  O1a O    -3.1897   -1.4621
            11  C2b C    -0.7241   -0.4172
            12  C1b C    -0.0034    0.8345
            13  C1c C    -0.0034   -0.8276
            14  C1b C     0.7103    0.4172
            15  C1b C     0.7138   -0.4172
            16  O1a O    -0.0034   -1.6586
            17  C1b C     1.4310    0.8345
            18  C1b C     1.4310   -0.8276
            19  C1b C     2.1517    0.4172
            20  C1b C     2.1517   -0.4172
            21  C6a C     2.8690    0.8345
            22  C1b C     2.8690   -0.8276
            23  O6a O     3.5862    0.4138
            24  O6a O     2.8828    1.6414
            25  C1a C     3.5897   -0.4172
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: C06476
name: --- - Prostaglandin F3alpha
formula: C20H32O5
kcf:
ATOM        25
            1   C1y C    -2.2034    0.3828
            2   C1y C    -2.2069   -0.4345
            3   C1y C    -2.9793    0.6345
            4   C1b C    -1.3690    1.1207
            5   C1y C    -2.9724   -0.6828
            6   C2b C    -1.4966   -0.8345
            7   C1x C    -3.4552   -0.0276
            8   O1a O    -3.2483    1.4345
            9   C2b C    -0.6655    0.7103
            10  O1a O    -3.2310   -1.4862
            11  C2b C    -0.7931   -0.4345
            12  C2b C     0.1379    0.7103
            13  C1c C    -0.0897   -0.8345
            14  C1b C     0.8379    1.1207
            15  C1b C     0.6138   -0.4345
            16  O1a O    -0.0897   -1.6483
            17  C1b C     1.5345    0.7172
            18  C2b C     1.3207   -0.8345
            19  C1b C     2.2379    1.1241
            20  C2b C     2.1448   -0.8345
            21  C6a C     2.9379    0.7276
            22  C1b C     2.8517   -0.4172
            23  O6a O     3.6586    1.1448
            24  O6a O     2.9483   -0.0966
            25  C1a C     3.5690   -0.8241
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: C06477
name: --- - L-Guluronic acid
formula: C6H10O7
kcf:
ATOM        13
            1   C1y C    -0.4448    0.3828
            2   C1y C    -0.4448   -0.4483
            3   O2x O     0.2759    0.8000
            4   C6a C    -1.1586    0.7931
            5   C1y C     0.2759   -0.8586
            6   O1a O    -1.1586   -0.8621
            7   C1y C     0.9931    0.3828
            8   O6a O    -1.8724    0.3828
            9   O6a O    -1.1586    1.6207
            10  C1y C     0.9931   -0.4483
            11  O1a O     0.2793   -1.6828
            12  O1a O     1.7103    0.8000
            13  O1a O     1.7069   -0.8586
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Either
            12   10  13 1 #Up
            13    7  10 1


entry: C06478
name: --- - 3,6-Anhydro-D-glucopyranose
formula: C6H10O5
kcf:
ATOM        11
            1   C1y C    -0.0172    0.1517
            2   C1y C    -0.2759   -0.6345
            3   C1c C     0.7655    0.4034
            4   O2x O    -0.6862    0.6379
            5   C1y C    -1.1000   -0.6345
            6   O1a O     0.2103   -1.3000
            7   C4a C     0.9379    1.2103
            8   O1a O     1.3793   -0.1483
            9   C1x C    -1.3552    0.1517
            10  O1a O    -1.5828   -1.3000
            11  O4a O     1.7241    1.4655
BOND        11
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    5   9 1


entry: C06483
name: --- - Glycoprotein-N-Acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl- (1,2)]-D-galactose
formula: C20H34NO15R
kcf:
ATOM        37
            1   C1y C     5.4647  -13.6042
            2   C1y C     5.4647  -14.3628
            3   O2a O     6.1129  -13.2283
            4   O2x O     4.8060  -13.2283
            5   C1y C     4.8060  -14.7456
            6   N1b N     6.1371  -14.7663
            7   C1y C     6.1129  -12.4801
            8   C1y C     4.1578  -13.6042
            9   C1y C     4.1578  -14.3628
            10  O1a O     4.8060  -15.4973
            11  C5a C     7.1336  -14.3904
            12  C1y C     5.4543  -12.0973
            13  C1y C     6.7612  -12.0973
            14  C1b C     3.5095  -13.2283
            15  O1a O     3.5060  -14.7352
            16  C1a C     7.7853  -14.7663
            17  O5a O     7.1302  -13.6387
            18  C1y C     5.4543  -11.3387
            19  O1a O     4.7018  -12.5030
            20  C1y C     6.7612  -11.3387
            21  O1a O     7.4129  -12.4663
            22  O1a O     3.5095  -12.4801
            23  O2a O     4.8060  -10.9628
            24  O2x O     6.1129  -10.9628
            25  C1a C     7.4129  -10.9628
            26  C1y C     4.1578  -10.5870
            27  C1y C     3.4991  -10.9697
            28  C1y C     4.1578   -9.8283
            29  C1y C     2.8509  -10.5870
            30  O1a O     3.4957  -11.7214
            31  O2x O     3.4991   -9.4525
            32  O2a O     4.8060   -9.4525
            33  C1y C     2.8509   -9.8283
            34  O1a O     2.1991  -10.9594
            35  C1b C     2.1991   -9.4525
            36  O1a O     2.1991   -8.7042
            37  R   R     5.7889   -9.4676
BOND        39
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Up
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   18  23 1 #Up
            23   18  24 1
            24   20  25 1 #Up
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   28  32 1 #Up
            32   29  33 1
            33   29  34 1 #Up
            34   33  35 1 #Up
            35   35  36 1
            36    8   9 1
            37   20  24 1
            38   31  33 1
            39   32  37 1


entry: C06485
name: --- - 1,5-Anhydro-D-fructose
formula: C6H8O6
kcf:
ATOM        12
            1   C1c C     0.0000   -0.4138
            2   C1c C     0.0000    0.4172
            3   C5a C    -0.7207   -0.8310
            4   O1a O     0.7138   -0.8241
            5   C5a C     0.7172    0.8276
            6   O1a O    -0.7138    0.8276
            7   C1b C    -0.7207   -1.6586
            8   O5a O    -1.4345   -0.4172
            9   C4a C     0.7172    1.6586
            10  O5a O     1.4379    0.4172
            11  O1a O    -1.4379   -2.0724
            12  O4a O     1.4379    2.0724
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    9  12 2


entry: C06486
name: --- - (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a- hydroxypterin
formula: C9H14N4O3
kcf:
ATOM        16
            1   C8y C     0.8034   -0.1034
            2   C8y C     0.8069    0.7276
            3   N1x N     0.0897   -0.5138
            4   C8y C     1.5207   -0.5172
            5   N1x N     0.0897    1.1414
            6   N5x N     1.5276    1.1414
            7   C1y C    -0.6310   -0.1034
            8   N5x N     2.2414   -0.1069
            9   O1a O     1.5172   -1.3414
            10  C1x C    -0.6310    0.7276
            11  C8x C     2.2448    0.7207
            12  C1c C    -1.3448   -0.5172
            13  C1c C    -2.0586   -0.1069
            14  O1a O    -1.3414   -1.3414
            15  C1a C    -2.7724   -0.5207
            16  O1a O    -2.0621    0.7172
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1 #Up
            12   12  13 1
            13   12  14 1 #Up
            14   13  15 1
            15   13  16 1 #Down
            16    7  10 1
            17    8  11 1


entry: C06487
name: --- - (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin
formula: C9H12N4O2
kcf:
ATOM        15
            1   C8y C     0.9034   -0.1931
            2   C8y C     0.9069    0.6379
            3   N2x N     0.1931   -0.6034
            4   C8x C     1.6207   -0.6069
            5   N1x N     0.1897    1.0552
            6   N5x N     1.6276    1.0517
            7   C2y C    -0.5276   -0.1931
            8   N5x N     2.3414   -0.1966
            9   C1x C    -0.5276    0.6379
            10  C8x C     2.3448    0.6310
            11  C1c C    -1.2414   -0.6069
            12  C1c C    -1.9586   -0.1966
            13  O1a O    -1.2414   -1.4310
            14  C1a C    -2.6724   -0.6103
            15  O1a O    -1.9586    0.6276
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   12  15 1 #Down
            15    7   9 1
            16    8  10 1


entry: C06488
formula: C41H38N6O5S2
name:
--- 
- XV638
- "[4R-(4alpha,5alpha,6beta,7beta)]-3,3'-[[Tetrahydro-5,6-dihydroxy-2- oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)- diyl]bis(methylene)]bis[N-2-thiazolylbenzamide]"

kcf:
ATOM        54
            1   N1y N    -0.6621    0.2966
            2   C1y C    -0.8310   -0.4207
            3   C5x C     0.0034    0.6034
            4   C1b C    -1.2345    0.7621
            5   C1y C    -0.3793   -1.0035
            6   C1b C    -1.5517   -0.5828
            7   N1y N     0.6655    0.2793
            8   O5x O     0.0138    1.3414
            9   C8y C    -1.9241    0.5000
            10  C1y C     0.3586   -1.0103
            11  O1a O    -0.7034   -1.6655
            12  C8y C    -1.7759   -1.2828
            13  C1y C     0.8241   -0.4414
            14  C1b C     1.2483    0.7310
            15  C8x C    -2.4897    0.9690
            16  C8x C    -2.0379   -0.2276
            17  O1a O     0.6724   -1.6793
            18  C8x C    -2.4966   -1.4379
            19  C8x C    -1.2828   -1.8241
            20  C1b C     1.5414   -0.6138
            21  C8y C     1.9310    0.4586
            22  C8y C    -3.1793    0.7034
            23  C8x C    -2.7276   -0.4862
            24  C8x C    -2.7241   -2.1414
            25  C8x C    -1.5069   -2.5276
            26  C8y C     1.7517   -1.3207
            27  C8x C     2.5069    0.9138
            28  C8x C     2.0310   -0.2690
            29  C5a C    -3.7517    1.1724
            30  C8x C    -3.3000   -0.0241
            31  C8x C    -2.2276   -2.6828
            32  C8x C     1.2483   -1.8517
            33  C8x C     2.4690   -1.4897
            34  C8y C     3.1897    0.6414
            35  C8x C     2.7172   -0.5414
            36  N1b N    -4.4414    0.9103
            37  O5a O    -3.6310    1.9000
            38  C8x C     1.4586   -2.5586
            39  C8x C     2.6828   -2.1966
            40  C5a C     3.7724    1.0966
            41  C8x C     3.2931   -0.0897
            42  C8y C    -5.0103    1.3759
            43  C8x C     2.1759   -2.7310
            44  N1b N     4.4552    0.8207
            45  O5a O     3.6690    1.8276
            46  N5x N    -4.9690    2.1103
            47  S2x S    -5.7207    1.1862
            48  C8y C     5.0379    1.2759
            49  C8x C    -5.6552    2.3759
            50  C8x C    -6.1207    1.8069
            51  N5x N     5.0103    2.0069
            52  S2x S     5.7483    1.0724
            53  C8x C     5.7035    2.2621
            54  C8x C     6.1552    1.6862
BOND        60
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 1 #Down
            17   12  18 2
            18   12  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   15  22 1
            22   16  23 2
            23   18  24 1
            24   19  25 2
            25   20  26 1
            26   21  27 1
            27   21  28 2
            28   22  29 1
            29   22  30 2
            30   24  31 2
            31   26  32 2
            32   26  33 1
            33   27  34 2
            34   28  35 1
            35   29  36 1
            36   29  37 2
            37   32  38 1
            38   33  39 2
            39   34  40 1
            40   34  41 1
            41   36  42 1
            42   38  43 2
            43   40  44 1
            44   40  45 2
            45   42  46 1
            46   42  47 2
            47   44  48 1
            48   46  49 2
            49   47  50 2
            50   48  51 1
            51   48  52 2
            52   51  53 2
            53   52  54 2
            54   10  13 1
            55   23  30 1
            56   25  31 1
            57   35  41 2
            58   39  43 1
            59   49  50 1
            60   53  54 1


entry: C06489
name: --- - Compound VII - 5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3- methylisoxazole
formula: C18H21ClN2O3
kcf:
ATOM        24
            1   C8y C     2.7103    0.7483
            2   C2y C     3.4276    1.1586
            3   C8x C     2.7103   -0.0828
            4   C8x C     1.9966    1.1586
            5   N2x N     4.1862    0.8276
            6   O2x O     3.5138    1.9862
            7   C8y C     1.9966   -0.5000
            8   C8x C     1.2759    0.7483
            9   C1x C     4.7414    1.4448
            10  C1x C     4.3241    2.1621
            11  C8y C     1.2828   -0.0828
            12  X   Cl    1.9931   -1.3276
            13  O2a O     0.5621   -0.5000
            14  C1b C    -0.1552   -0.0828
            15  C1b C    -0.8759   -0.5000
            16  C1b C    -1.5931   -0.0828
            17  C1b C    -2.3103   -0.5000
            18  C1b C    -3.0276   -0.0828
            19  C8y C    -3.7448   -0.5000
            20  C8x C    -3.8310   -1.3207
            21  O2x O    -4.5034   -0.1552
            22  C8y C    -4.6414   -1.4931
            23  N5x N    -5.0586   -0.7724
            24  C1a C    -4.9828   -2.2483
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24    8  11 2
            25    9  10 1
            26   22  23 2


entry: C06490
name: --- - WIN VI - WIN 52035 - 5-(5-(4-(4,5-Dihydro-2-oxazoly)phenoxy)pentyl)-3-methylisoxazole
formula: C18H22N2O3
kcf:
ATOM        23
            1   C8y C     2.7966    0.6897
            2   C2y C     3.5138    1.1000
            3   C8x C     2.7966   -0.1414
            4   C8x C     2.0828    1.1000
            5   N2x N     4.2724    0.7690
            6   O2x O     3.6000    1.9276
            7   C8x C     2.0828   -0.5552
            8   C8x C     1.3621    0.6897
            9   C1x C     4.8276    1.3862
            10  C1x C     4.4103    2.1034
            11  C8y C     1.3690   -0.1414
            12  O2a O     0.6483   -0.5586
            13  C1b C    -0.0690   -0.1414
            14  C1b C    -0.7862   -0.5586
            15  C1b C    -1.5069   -0.1414
            16  C1b C    -2.2241   -0.5586
            17  C1b C    -2.9379   -0.1414
            18  C8y C    -3.6586   -0.5586
            19  C8x C    -3.7448   -1.3793
            20  O2x O    -4.4138   -0.2138
            21  C8y C    -4.5552   -1.5483
            22  N5x N    -4.9724   -0.8310
            23  C1a C    -4.8931   -2.3069
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23    8  11 2
            24    9  10 1
            25   21  22 2


entry: C06491
formula: C21H26Cl2N2O6
name:
--- 
- Compound WIN VIII
- 5-(5-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3- (hydroxyethyloxymethyleneoxymethyl)isoxazole

kcf:
ATOM        31
            1   C8y C     3.2310    1.3793
            2   C2y C     3.9483    1.7931
            3   C8x C     3.2310    0.5517
            4   C8x C     2.5172    1.7931
            5   N2x N     4.7069    1.4586
            6   O2x O     4.0345    2.6207
            7   C8y C     2.5172    0.1345
            8   C8y C     1.7966    1.3793
            9   C1x C     5.2621    2.0759
            10  C1x C     4.8448    2.7966
            11  C8y C     1.8035    0.5483
            12  X   Cl    2.5172   -0.6931
            13  X   Cl    1.0828    1.7897
            14  O2a O     1.0828    0.1310
            15  C1b C     0.3655    0.5483
            16  C1b C    -0.3552    0.1310
            17  C1b C    -1.0724    0.5483
            18  C1b C    -1.7897    0.1310
            19  C1b C    -2.5069    0.5483
            20  C8y C    -3.2241    0.1310
            21  C8x C    -3.3103   -0.6862
            22  O2x O    -3.9828    0.4759
            23  C8y C    -4.1207   -0.8586
            24  N5x N    -4.5379   -0.1414
            25  C1b C    -4.4621   -1.6172
            26  O2a O    -3.9759   -2.2862
            27  C1b C    -3.1552   -2.2000
            28  O2a O    -2.6724   -2.8690
            29  C1b C    -1.8517   -2.7862
            30  C1b C    -1.3690   -3.4552
            31  O1a O    -0.5483   -3.3690
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31    8  11 2
            32    9  10 1
            33   23  24 2


entry: C06492
formula: C21H27ClN2O3
name:
--- 
- Compound II(R/S)
- 5-(7-(6-Chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3- methylisoxazole

kcf:
ATOM        27
            1   C8y C     3.1207    0.7207
            2   C2y C     3.8379    1.1310
            3   C8x C     3.1207   -0.1103
            4   C8x C     2.4069    1.1310
            5   O2x O     3.9241    1.9586
            6   N2x N     4.5966    0.8000
            7   C8y C     2.4069   -0.5241
            8   C8x C     1.6862    0.7207
            9   C1x C     4.7345    2.1345
            10  C1y C     5.1517    1.4172
            11  C8y C     1.6897   -0.1103
            12  X   Cl    2.4069   -1.3517
            13  C1a C     5.9724    1.3310
            14  O2a O     0.9793   -0.5241
            15  C1b C     0.2621   -0.1138
            16  C1b C    -0.4517   -0.5276
            17  C1b C    -1.1655   -0.1138
            18  C1b C    -1.8862   -0.5310
            19  C1b C    -2.6034   -0.1138
            20  C1b C    -3.3241   -0.5310
            21  C1b C    -4.0379   -0.1138
            22  C8y C    -4.7552   -0.5310
            23  O2x O    -5.5138   -0.1862
            24  C8x C    -4.8414   -1.3517
            25  N5x N    -6.0690   -0.8034
            26  C8y C    -5.6517   -1.5241
            27  C1a C    -5.9931   -2.2828
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27    8  11 2
            28    9  10 1
            29   25  26 2


entry: C06493
name: --- - WIN54954 - 5-(5-(2,6-Dichloro-4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3- methylisoxazole
formula: C18H20Cl2N2O3
kcf:
ATOM        25
            1   C8y C     2.6862    0.7000
            2   C2y C     3.4069    1.1138
            3   C8x C     2.6862   -0.1276
            4   C8x C     1.9724    1.1138
            5   N2x N     4.1621    0.7793
            6   O2x O     3.4897    1.9414
            7   C8y C     1.9724   -0.5448
            8   C8y C     1.2552    0.7000
            9   C1x C     4.7207    1.3966
            10  C1x C     4.3035    2.1172
            11  C8y C     1.2586   -0.1310
            12  X   Cl    1.9724   -1.3690
            13  X   Cl    0.5379    1.1103
            14  O2a O     0.5414   -0.5448
            15  C1b C    -0.1793   -0.1310
            16  C1b C    -0.8966   -0.5448
            17  C1b C    -1.6172   -0.1310
            18  C1b C    -2.3345   -0.5448
            19  C1b C    -3.0483   -0.1310
            20  C8y C    -3.7690   -0.5448
            21  O2x O    -4.5241   -0.2034
            22  C8x C    -3.8517   -1.3655
            23  N5x N    -5.0793   -0.8207
            24  C8y C    -4.6655   -1.5379
            25  C1a C    -5.0034   -2.2966
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   24  25 1
            25    8  11 2
            26    9  10 1
            27   23  24 2


entry: C06494
name: --- - Compound V(S) - 5-(5-(4-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3- methylisoxazole
formula: C19H24N2O3
kcf:
ATOM        24
            1   C2y C     3.2793    1.0483
            2   C8y C     2.5621    0.6345
            3   O2x O     3.3655    1.8759
            4   N2x N     4.0379    0.7138
            5   C8x C     2.5621   -0.1931
            6   C8x C     1.8483    1.0483
            7   C1x C     4.1759    2.0517
            8   C1y C     4.5931    1.3310
            9   C8x C     1.8483   -0.6103
            10  C8x C     1.1276    0.6345
            11  C1a C     5.4138    1.2448
            12  C8y C     1.1345   -0.1966
            13  O2a O     0.4138   -0.6103
            14  C1b C    -0.3034   -0.1966
            15  C1b C    -1.0241   -0.6103
            16  C1b C    -1.7414   -0.1966
            17  C1b C    -2.4621   -0.6103
            18  C1b C    -3.1759   -0.1966
            19  C8y C    -3.8931   -0.6103
            20  O2x O    -4.6517   -0.2690
            21  C8x C    -3.9793   -1.4310
            22  N5x N    -5.2069   -0.8862
            23  C8y C    -4.7897   -1.6035
            24  C1a C    -5.1310   -2.3621
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    7   8 1
            25   10  12 2
            26   22  23 2


entry: C06495
name: --- - Compound III(S) - 5-(7-(5-Hydro-4-ethyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole
formula: C22H30N2O3
kcf:
ATOM        27
            1   C8y C     2.9517    0.6448
            2   C2y C     3.6621    1.0517
            3   C8x C     2.9517   -0.1793
            4   C8x C     2.2414    1.0517
            5   N2x N     4.4138    0.7241
            6   O2x O     3.7483    1.8724
            7   C8x C     2.2414   -0.5931
            8   C8x C     1.5310    0.6448
            9   C1y C     4.9655    1.3345
            10  C1x C     4.5517    2.0483
            11  C8y C     1.5345   -0.1793
            12  C1b C     5.7793    1.2483
            13  O2a O     0.8276   -0.5897
            14  C1a C     6.1138    0.5034
            15  C1b C     0.1172   -0.1828
            16  C1b C    -0.5897   -0.5931
            17  C1b C    -1.3000   -0.1862
            18  C1b C    -2.0138   -0.6000
            19  C1b C    -2.7241   -0.1862
            20  C1b C    -3.4379   -0.6000
            21  C1b C    -4.1483   -0.1862
            22  C8y C    -4.8586   -0.6000
            23  C8x C    -4.9448   -1.4103
            24  O2x O    -5.6103   -0.2586
            25  C8y C    -5.7483   -1.5828
            26  N5x N    -6.1621   -0.8690
            27  C1a C    -6.0862   -2.3345
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27    8  11 2
            28    9  10 1
            29   25  26 2


entry: C06496
name: --- - Compound IV - 5-(7-(4-(4,5-Dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole
formula: C20H26N2O3
kcf:
ATOM        25
            1   C8y C    36.4305  -14.3930
            2   C2y C    37.6424  -13.6997
            3   C8x C    36.4305  -15.7973
            4   C8x C    35.2243  -13.6997
            5   N2x N    38.9764  -14.1147
            6   O2x O    37.6287  -12.2961
            7   C8x C    35.2243  -16.5025
            8   C8x C    34.0064  -14.3930
            9   C1x C    39.7923  -12.9734
            10  C1x C    38.9563  -11.8478
            11  C8y C    34.0180  -15.7973
            12  O2a O    32.8118  -16.4966
            13  C1b C    31.6000  -15.8032
            14  C1b C    30.3938  -16.5025
            15  C1b C    29.1876  -15.8089
            16  C1b C    27.9698  -16.5141
            17  C1b C    26.7577  -15.8089
            18  C1b C    25.5458  -16.5141
            19  C1b C    24.3338  -15.8089
            20  C8y C    23.1227  -16.5181
            21  C8x C    22.7121  -17.8447
            22  O2x O    21.9781  -15.6979
            23  C8y C    21.3123  -17.8649
            24  N5x N    20.8556  -16.5392
            25  C1a C    20.4976  -19.0107
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25    8  11 2
            26    9  10 1
            27   23  24 2


entry: C06497
formula: C21H28N2O3
name:
--- 
- WIN I(S)
- WIN 52084 (S)
- 5-(7-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole

kcf:
ATOM        26
            1   C8y C     3.2138    0.6690
            2   C2y C     3.9310    1.0793
            3   C8x C     3.2138   -0.1621
            4   C8x C     2.4966    1.0793
            5   N2x N     4.6862    0.7483
            6   O2x O     4.0172    1.9069
            7   C8x C     2.4966   -0.5793
            8   C8x C     1.7793    0.6690
            9   C1y C     5.2448    1.3655
            10  C1x C     4.8276    2.0828
            11  C8y C     1.7828   -0.1621
            12  C1a C     6.0655    1.2793
            13  O2a O     1.0690   -0.5759
            14  C1b C     0.3552   -0.1655
            15  C1b C    -0.3586   -0.5793
            16  C1b C    -1.0724   -0.1690
            17  C1b C    -1.7931   -0.5828
            18  C1b C    -2.5103   -0.1690
            19  C1b C    -3.2310   -0.5828
            20  C1b C    -3.9448   -0.1690
            21  C8y C    -4.6621   -0.5828
            22  C8x C    -4.7483   -1.4034
            23  O2x O    -5.4207   -0.2414
            24  C8y C    -5.5586   -1.5759
            25  N5x N    -5.9759   -0.8586
            26  C1a C    -5.9000   -2.3345
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 2
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26    8  11 2
            27    9  10 1
            28   24  25 2


entry: C06499
name: --- - WIN56291 - 5-(3-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3- methylisoxazole
formula: C16H16Cl2N2O3
kcf:
ATOM        23
            1   C8y C     2.0759    0.6724
            2   C2y C     2.7931    1.0828
            3   C8x C     2.0759   -0.1586
            4   C8x C     1.3586    1.0828
            5   N2x N     3.5517    0.7517
            6   O2x O     2.8793    1.9103
            7   C8y C     1.3586   -0.5724
            8   C8y C     0.6414    0.6724
            9   C1x C     4.1069    1.3690
            10  C1x C     3.6897    2.0862
            11  C8y C     0.6448   -0.1586
            12  X   Cl    1.3621   -1.4000
            13  X   Cl   -0.0724    1.0828
            14  O2a O    -0.0690   -0.5724
            15  C1b C    -0.7828   -0.1621
            16  C1b C    -1.5000   -0.5793
            17  C1b C    -2.2172   -0.1621
            18  C8y C    -2.9345   -0.5793
            19  O2x O    -3.6931   -0.2345
            20  C8x C    -3.0207   -1.3966
            21  N5x N    -4.2483   -0.8517
            22  C8y C    -3.8310   -1.5690
            23  C1a C    -4.1724   -2.3276
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23    8  11 2
            24    9  10 1
            25   21  22 2


entry: C06500
name: --- - 5'-Guanosyl-methylene-triphosphate
formula: C11H18N5O13P3
kcf:
ATOM        32
            1   N4y N     2.2897    0.6069
            2   C8y C     2.9000    0.1690
            3   C1y C     1.5448    0.3690
            4   C8x C     2.5759    1.4207
            5   C8y C     3.6241    0.6966
            6   N5x N     2.9862   -0.6414
            7   O2x O     0.8828    0.8552
            8   C1y C     1.2897   -0.3586
            9   N5x N     3.4138    1.4172
            10  C8y C     4.3552    0.3862
            11  C8y C     3.7517   -0.9862
            12  C1y C     0.2379    0.3966
            13  C1y C     0.4862   -0.3586
            14  O1a O     1.8310   -0.9586
            15  N4x N     4.4517   -0.4759
            16  O5x O     5.0069    0.8552
            17  N1a N     3.8310   -1.7793
            18  C1b C    -0.5138    0.6414
            19  O1a O     0.0483   -1.0345
            20  O2b O    -1.1172    0.0931
            21  P1b P    -1.9759    0.1138
            22  O2c O    -2.7172   -0.1069
            23  O1c O    -1.5586   -0.5966
            24  O3b O    -1.9759    0.9586
            25  P1b P    -3.5759   -0.0897
            26  C1b C    -4.3172   -0.3103
            27  O1c O    -3.1586   -0.7966
            28  O3b O    -3.5759    0.7586
            29  P1b P    -5.1759   -0.2897
            30  O1c O    -5.9172   -0.5103
            31  O1c O    -4.7586   -1.0000
            32  O3b O    -5.1759    0.5552
BOND        34
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32    5   9 1
            33   11  15 1
            34   12  13 1


entry: C06501
name: --- - Phosphotyrosine - Phosphonotyrosine
formula: C9H12NO6P
kcf:
ATOM        17
            1   P1b P     2.3897   -0.5793
            2   O2b O     1.6483   -0.8000
            3   O1c O     3.2483   -0.5931
            4   O1c O     2.8069   -1.2828
            5   O3b O     2.3897    0.2724
            6   C8y C     0.9276   -0.3862
            7   C8x C     0.2000   -0.8000
            8   C8x C     0.9276    0.4517
            9   C8x C    -0.5207   -0.3862
            10  C8x C     0.2000    0.8724
            11  C8y C    -0.5207    0.4517
            12  C1b C    -1.2414    0.8690
            13  C1c C    -1.8793    0.3241
            14  C6a C    -2.6690    0.6034
            15  N1a N    -1.8759   -0.5034
            16  O6a O    -3.3414    0.1207
            17  O6a O    -2.6828    1.3586
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1 #Down
            15   14  16 1
            16   14  17 2
            17   10  11 2


entry: C06503
formula: C45H62N6O12
name:
--- 
- Hydrogenobyrinate a,c diamide
- Hydrogenobyrinate diamide
- Hydrogenobyrinic acid a,c-diamide

kcf:
ATOM        63
            1   C1z C    -1.6069    0.6897
            2   C1y C    -1.6069   -0.8069
            3   C1z C    -1.9793    1.4276
            4   N2x N    -0.7966    0.8172
            5   C1a C    -2.4069    0.4793
            6   C1y C    -1.9793   -1.5414
            7   N1x N    -0.7966   -0.9276
            8   C1y C    -1.3897    2.0035
            9   C1b C    -2.7931    1.4345
            10  C1a C    -2.1931    2.2207
            11  C2y C    -0.6655    1.6172
            12  C1z C    -1.3931   -2.1069
            13  C1b C    -2.7828   -1.6724
            14  C2y C    -0.6690   -1.7345
            15  C1b C    -1.3759    2.8172
            16  C5a C    -3.1931    2.1448
            17  C2y C     0.0828    1.8966
            18  C1b C    -1.4000   -2.9241
            19  C1a C    -0.6103   -2.3138
            20  C6a C    -3.0655   -2.4379
            21  C2y C     0.0828   -2.0138
            22  C1b C    -2.0759    3.2310
            23  N1a N    -4.0069    2.1483
            24  O5a O    -2.7828    2.8414
            25  C2y C     0.8069    1.5931
            26  C1a C     0.0759    2.7207
            27  C1b C    -2.1103   -3.3345
            28  O6a O    -3.8690   -2.5690
            29  O6a O    -2.5483   -3.0621
            30  C2y C     0.8138   -1.7069
            31  C1a C     0.0759   -2.8345
            32  C6a C    -2.0690    4.0483
            33  C1z C     1.5138    2.0069
            34  N2x N     0.9793    0.7931
            35  C6a C    -2.1138   -4.1552
            36  C1y C     1.5276   -2.0931
            37  N2x N     0.9655   -0.9069
            38  O6a O    -2.7724    4.4621
            39  O6a O    -1.3586    4.4483
            40  C1y C     2.1207    1.4655
            41  C1b C     1.5103    2.8310
            42  C1a C     0.7241    2.2138
            43  C2y C     1.7966    0.7138
            44  O6a O    -2.8241   -4.5586
            45  O6a O    -1.4138   -4.5655
            46  C1z C     2.1241   -1.5379
            47  C1b C     1.6069   -2.9035
            48  C2y C     1.7724   -0.7966
            49  C1b C     2.9345    1.4690
            50  C5a C     2.2138    3.2414
            51  C2x C     2.0966   -0.0414
            52  C1a C     2.9103   -1.3241
            53  C1a C     2.4276   -2.3069
            54  C1b C     2.3517   -3.2483
            55  C1b C     3.3379    2.1793
            56  N1a N     2.2138    4.0586
            57  O5a O     2.9241    2.8345
            58  C6a C     2.4310   -4.0586
            59  C6a C     4.1552    2.1862
            60  O6a O     1.7621   -4.5276
            61  O6a O     3.1793   -4.3931
            62  O6a O     4.5621    2.8931
            63  O6a O     4.5690    1.4759
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 2
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1 #Down
            18   12  19 1 #Up
            19   13  20 1
            20   14  21 2
            21   15  22 1
            22   16  23 1
            23   16  24 2
            24   17  25 2
            25   17  26 1
            26   18  27 1
            27   20  28 1
            28   20  29 2
            29   21  30 1
            30   21  31 1
            31   22  32 1
            32   25  33 1
            33   25  34 1
            34   27  35 1
            35   30  36 1
            36   30  37 2
            37   32  38 1
            38   32  39 2
            39   33  40 1
            40   33  41 1 #Up
            41   33  42 1 #Down
            42   34  43 2
            43   35  44 1
            44   35  45 2
            45   36  46 1
            46   36  47 1 #Down
            47   37  48 1
            48   40  49 1 #Down
            49   41  50 1
            50   43  51 1
            51   46  52 1
            52   46  53 1
            53   47  54 1
            54   49  55 1
            55   50  56 1
            56   50  57 2
            57   54  58 1
            58   55  59 1
            59   58  60 1
            60   58  61 2
            61   59  62 1
            62   59  63 2
            63    8  11 1
            64   12  14 1
            65   40  43 1
            66   46  48 1
            67   48  51 2


entry: C06504
name: --- - Cob(II)yrinate a,c diamide - Cob(II)yrinate diamide - Cob(II)yrinic acid a,c-diamide
formula: C45H61CoN6O12
kcf:
ATOM        64
            1   C2y C     2.6600   -4.8324
            2   C1y C     1.9380   -4.4476
            3   C2y C     3.4068   -4.5539
            4   N1y N     2.5296   -5.6337
            5   C1z C     1.3463   -5.0221
            6   C1b C     1.9484   -3.6325
            7   C2y C     4.1322   -4.8600
            8   C1z C     1.7214   -5.7613
            9   C1b C     0.4736   -4.5519
            10  C1a C     0.6860   -3.1691
            11  C1b C     1.2429   -3.2195
            12  C1z C     4.8335   -4.4442
            13  N2x N     4.3040   -5.6579
            14  C1y C     1.7249   -7.2567
            15  C5a C    -0.3624   -4.8438
            16  C6a C     1.2532   -2.4073
            17  C1y C     5.4459   -4.9876
            18  C1b C     4.8301   -3.6188
            19  C1a C     5.6120   -4.0456
            20  C2y C     5.1156   -5.7337
            21  N1a N    -0.3192   -5.5952
            22  O5a O    -1.1119   -4.3432
            23  O6a O     0.8471   -1.6737
            24  O6a O     1.9656   -2.0058
            25  C1b C     6.2610   -4.9842
            26  C5a C     5.5390   -3.2092
            27  C2x C     5.4218   -6.4902
            28  C1y C     1.3463   -7.9935
            29  N2x N     2.5262   -7.3777
            30  C1b C     6.6637   -4.2718
            31  N1a N     5.5390   -2.3975
            32  O5a O     6.2472   -3.6153
            33  C2y C     5.0949   -7.2432
            34  C1z C     1.9346   -8.5575
            35  C1b C     0.5450   -8.1238
            36  C2y C     2.6566   -8.1859
            37  C6a C     7.4822   -4.2649
            38  C1z C     5.4494   -7.9901
            39  N2x N     4.2867   -7.3570
            40  C1b C     1.9277   -9.3761
            41  C6a C     0.2596   -8.8837
            42  C2y C     3.4068   -8.4644
            43  O6a O     7.8843   -3.5567
            44  O6a O     7.8946   -4.9738
            45  C1y C     4.8542   -8.5438
            46  C1a C     6.2743   -8.0110
            47  C2y C     4.1391   -8.1583
            48  C1b C     1.2126   -9.7850
            49  O6a O    -0.5417   -9.0217
            50  O6a O     0.7753   -9.5134
            51  C1b C     4.8585   -9.2970
            52  C6a C     1.2092  -10.6070
            53  C1b C     5.6796   -9.6961
            54  O6a O     0.5037  -11.0097
            55  O6a O     1.9104  -11.0166
            56  C6a C     5.6513  -10.5528
            57  O6a O     5.1429  -11.0578
            58  O6a O     6.5259  -10.9275
            59  Z   Co    3.3584   -6.5458 #+
            60  C1a C     2.3417   -9.2666
            61  C1a C     1.0167   -6.1791
            62  C1a C     3.4235   -9.2892
            63  C1a C     3.4243   -3.7291
            64  C1a C     5.8542   -8.7000
BOND        68
            1     5   9 1 #Up
            2     5  10 1 #Down
            3     6  11 1
            4     7  12 1
            5     7  13 2
            6     8  14 1
            7     9  15 1
            8    11  16 1
            9    12  17 1
            10   12  18 1 #Up
            11   12  19 1 #Down
            12   13  20 1
            13   15  21 1
            14   15  22 2
            15   16  23 1
            16   16  24 2
            17   17  25 1 #Down
            18   18  26 1
            19   20  27 2
            20   14  28 1
            21   14  29 1
            22   25  30 1
            23   26  31 1
            24   26  32 2
            25   27  33 1
            26   28  34 1
            27   28  35 1 #Up
            28   29  36 2
            29   30  37 1
            30   33  38 1
            31   33  39 2
            32   34  40 1 #Down
            33   35  41 1
            34   36  42 1
            35   37  43 1
            36   37  44 2
            37   38  45 1
            38   38  46 1
            39   39  47 1
            40   40  48 1
            41   41  49 1
            42   41  50 2
            43   45  51 1 #Down
            44   48  52 1
            45   51  53 1
            46   52  54 1
            47   52  55 2
            48   53  56 1
            49   56  57 1
            50   56  58 2
            51    5   8 1
            52   17  20 1
            53   34  36 1
            54   42  47 2
            55   45  47 1
            56    1   2 1
            57    1   3 2
            58   34  60 1 #Up
            59    1   4 1
            60    2   5 1
            61    4  59 1
            62    8  61 1 #Down
            63    2   6 1 #Down
            64   42  62 1
            65    3   7 1
            66    3  63 1
            67    4   8 1
            68   38  64 1


entry: C06505
name: --- - Cob(I)yrinate a,c diamide - Cob(I)yrinate diamide - Cob(I)yrinic acid a,c-diamide
formula: C45H64CoN6O12
kcf:
ATOM        64
            1   Z   Co    0.0690   -0.0103 #+
            2   N1y N    -0.7793    0.8000
            3   N1y N    -0.7828   -0.9034
            4   N1y N     0.9552    0.7759
            5   N1y N     0.9345   -0.8828
            6   C1z C    -1.5690    0.6724
            7   C2y C    -0.6483    1.5793
            8   C1y C    -1.5690   -0.7862
            9   C2y C    -0.6552   -1.6897
            10  C2y C     0.7862    1.5552
            11  C2y C     1.7483    0.6966
            12  C2y C     0.7931   -1.6621
            13  C2y C     1.7276   -0.7793
            14  C1z C    -1.9276    1.3931
            15  C1a C    -2.3483    0.4690
            16  C1y C    -1.3552    1.9517
            17  C2y C     0.0759    1.8517
            18  C1y C    -1.9310   -1.5000
            19  C1z C    -1.3586   -2.0586
            20  C2y C     0.0759   -1.9655
            21  C1z C     1.4759    1.9552
            22  C1y C     2.0655    1.4310
            23  C2x C     2.0448   -0.0379
            24  C1y C     1.4862   -2.0448
            25  C1z C     2.0690   -1.4966
            26  C1b C    -2.7241    1.4000
            27  C1a C    -2.1414    2.1655
            28  C1b C    -1.3448    2.7448
            29  C1a C     0.0724    2.6586
            30  C1b C    -2.7103   -1.6310
            31  C1b C    -1.3655   -2.8552
            32  C1a C    -0.5966   -2.2586
            33  C1a C     0.0724   -2.7655
            34  C1b C     1.4724    2.7586
            35  C1a C     0.7034    2.1586
            36  C1b C     2.8655    1.4345
            37  C1b C     1.5655   -2.8345
            38  C1a C     2.8379   -1.2897
            39  C1a C     2.3655   -2.2483
            40  C5a C    -3.1172    2.0897
            41  C1b C    -2.0276    3.1517
            42  C6a C    -2.9897   -2.3759
            43  C1b C    -2.0621   -3.2517
            44  C5a C     2.1621    3.1621
            45  C1b C     3.2552    2.1241
            46  C1b C     2.2931   -3.1655
            47  N1a N    -3.9103    2.0931
            48  O5a O    -2.7138    2.7724
            49  C6a C    -2.0207    3.9483
            50  O6a O    -3.7724   -2.5035
            51  O6a O    -2.4897   -2.9828
            52  C6a C    -2.0655   -4.0517
            53  N1a N     2.1586    3.9586
            54  O5a O     2.8517    2.7621
            55  C6a C     4.0517    2.1310
            56  C6a C     2.3690   -3.9552
            57  O6a O    -2.7034    4.3483
            58  O6a O    -1.3241    4.3379
            59  O6a O    -2.7517   -4.4483
            60  O6a O    -1.3828   -4.4552
            61  O6a O     4.4483    2.8207
            62  O6a O     4.4552    1.4379
            63  O6a O     1.7172   -4.4138
            64  O6a O     3.1000   -4.2862
BOND        71
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 2
            12    5  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    7  17 1
            17    8  18 1
            18    9  19 1
            19    9  20 2
            20   10  21 1
            21   11  22 1
            22   11  23 1
            23   12  24 1
            24   13  25 1
            25   14  26 1 #Up
            26   14  27 1 #Down
            27   16  28 1 #Down
            28   17  29 1
            29   18  30 1 #Up
            30   19  31 1 #Down
            31   19  32 1 #Up
            32   20  33 1
            33   21  34 1 #Up
            34   21  35 1 #Down
            35   22  36 1 #Down
            36   24  37 1 #Down
            37   25  38 1
            38   25  39 1
            39   26  40 1
            40   28  41 1
            41   30  42 1
            42   31  43 1
            43   34  44 1
            44   36  45 1
            45   37  46 1
            46   40  47 1
            47   40  48 2
            48   41  49 1
            49   42  50 1
            50   42  51 2
            51   43  52 1
            52   44  53 1
            53   44  54 2
            54   45  55 1
            55   46  56 1
            56   49  57 1
            57   49  58 2
            58   52  59 1
            59   52  60 2
            60   55  61 1
            61   55  62 2
            62   56  63 1
            63   56  64 2
            64    6   8 1
            65   10  17 2
            66   12  20 1
            67   13  23 2
            68   14  16 1
            69   18  19 1
            70   21  22 1
            71   24  25 1


entry: C06506
formula: C55H76CoN11O15
name:
--- 
- Adenosyl cobyrinate a,c diamide
- Adenosyl cobyrinate diamide
- Adenosylcob(III)yrinic acid a,c-diamide
- Adenosylcobyrinic acid a,c-diamide

kcf:
ATOM        82
            1   Z   Co   -1.1793    0.1000 #+
            2   N1y N    -2.0172    0.9000
            3   N1y N    -2.0207   -0.7793
            4   N1y N    -0.3103    0.8759
            5   N1y N    -0.3276   -0.7586
            6   C1b C     1.6138    0.1034
            7   C1z C    -2.7966    0.7724
            8   C2y C    -1.8862    1.6690
            9   C1y C    -2.7966   -0.6655
            10  C2y C    -1.8931   -1.5586
            11  C2y C    -0.4759    1.6414
            12  C2y C     0.4759    0.8000
            13  C2y C    -0.4690   -1.5310
            14  C2y C     0.4552   -0.6586
            15  C1y C     2.3828   -0.1517
            16  C1z C    -3.1517    1.4862
            17  C1a C    -3.5655    0.5724
            18  C1y C    -2.5862    2.0345
            19  C2y C    -1.1724    1.9345
            20  C1y C    -3.1552   -1.3690
            21  C1z C    -2.5897   -1.9207
            22  C2y C    -1.1724   -1.8276
            23  C1z C     0.2069    2.0379
            24  C1y C     0.7897    1.5207
            25  C2x C     0.7655    0.0724
            26  C1y C     0.2172   -1.9069
            27  C1z C     0.7897   -1.3655
            28  O2x O     3.0276    0.3138
            29  C1y C     2.6345   -0.9172
            30  C1b C    -3.9345    1.4931
            31  C1a C    -3.3586    2.2483
            32  C1b C    -2.5759    2.8172
            33  C1a C    -1.1793    2.7310
            34  C1b C    -3.9241   -1.5000
            35  C1b C    -2.5966   -2.7034
            36  C1a C    -1.8379   -2.1172
            37  C1a C    -1.1793   -2.6172
            38  C1b C     0.2034    2.8310
            39  C1a C    -0.5586    2.2414
            40  C1b C     1.5759    1.5241
            41  C1b C     0.2966   -2.6862
            42  C1a C     1.5517   -1.1621
            43  C1a C     1.0828   -2.1069
            44  C1y C     3.6931   -0.1862
            45  C1y C     3.4414   -0.9172
            46  O1a O     2.3724   -1.6862
            47  C5a C    -4.3241    2.1690
            48  C1b C    -3.2483    3.2172
            49  C6a C    -4.2000   -2.2345
            50  C1b C    -3.2828   -3.0966
            51  C5a C     0.8828    3.2276
            52  C1b C     1.9621    2.2069
            53  C1b C     1.0138   -3.0103
            54  N4y N     4.4448    0.0621
            55  O1a O     3.8276   -1.5793
            56  N1a N    -5.1034    2.1759
            57  O5a O    -3.9241    2.8448
            58  C6a C    -3.2414    3.9966
            59  O6a O    -4.9690   -2.3586
            60  O6a O    -3.7069   -2.8310
            61  C6a C    -3.2862   -3.8862
            62  N1a N     0.8793    4.0138
            63  O5a O     1.5621    2.8345
            64  C6a C     2.7483    2.2103
            65  C6a C     1.0862   -3.7931
            66  C8y C     5.0690   -0.3724
            67  C8x C     4.7276    0.8759
            68  O6a O    -3.9172    4.4000
            69  O6a O    -2.5586    4.3862
            70  O6a O    -3.9655   -4.2759
            71  O6a O    -2.6138   -4.2828
            72  O6a O     3.1379    2.8931
            73  O6a O     3.1448    1.5310
            74  O6a O     0.4448   -4.2448
            75  O6a O     1.8069   -4.1172
            76  C8y C     5.7897    0.1586
            77  N5x N     5.1483   -1.2034
            78  N5x N     5.5724    0.8724
            79  C8y C     6.5241   -0.1655
            80  C8x C     5.9207   -1.5448
            81  N5x N     6.6172   -1.0345
            82  N1a N     7.1724    0.3172
BOND        92
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 2
            12    5  13 2
            13    5  14 1
            14   15   6 1 #Up
            15    7  16 1
            16    7  17 1 #Down
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   10  22 2
            22   11  23 1
            23   12  24 1
            24   12  25 1
            25   13  26 1
            26   14  27 1
            27   15  28 1
            28   15  29 1
            29   16  30 1 #Up
            30   16  31 1 #Down
            31   18  32 1 #Down
            32   19  33 1
            33   20  34 1 #Up
            34   21  35 1 #Down
            35   21  36 1 #Up
            36   22  37 1
            37   23  38 1 #Up
            38   23  39 1 #Down
            39   24  40 1 #Down
            40   26  41 1 #Down
            41   27  42 1
            42   27  43 1
            43   28  44 1
            44   29  45 1
            45   29  46 1 #Down
            46   30  47 1
            47   32  48 1
            48   34  49 1
            49   35  50 1
            50   38  51 1
            51   40  52 1
            52   41  53 1
            53   44  54 1 #Up
            54   45  55 1 #Down
            55   47  56 1
            56   47  57 2
            57   48  58 1
            58   49  59 1
            59   49  60 2
            60   50  61 1
            61   51  62 1
            62   51  63 2
            63   52  64 1
            64   53  65 1
            65   54  66 1
            66   54  67 1
            67   58  68 1
            68   58  69 2
            69   61  70 1
            70   61  71 2
            71   64  72 1
            72   64  73 2
            73   65  74 1
            74   65  75 2
            75   66  76 2
            76   66  77 1
            77   67  78 2
            78   76  79 1
            79   77  80 2
            80   79  81 2
            81   79  82 1
            82    7   9 1
            83   11  19 2
            84   13  22 1
            85   14  25 2
            86   16  18 1
            87   20  21 1
            88   23  24 1
            89   26  27 1
            90   44  45 1
            91   76  78 1
            92   80  81 1


entry: C06507
name: --- - Adenosyl cobyrinate hexaamide - Adenosylcobyric acid
formula: C55H80CoN15O11
kcf:
ATOM        82
            1   Z   Co   -1.1793    0.1000 #+
            2   N1y N    -2.0172    0.9000
            3   N1y N    -2.0207   -0.7793
            4   N1y N    -0.3103    0.8759
            5   N1y N    -0.3276   -0.7586
            6   C1b C     1.6138    0.1034
            7   C1z C    -2.7966    0.7724
            8   C2y C    -1.8862    1.6690
            9   C1y C    -2.7966   -0.6655
            10  C2y C    -1.8931   -1.5586
            11  C2y C    -0.4759    1.6414
            12  C2y C     0.4759    0.8000
            13  C2y C    -0.4690   -1.5310
            14  C2y C     0.4552   -0.6586
            15  C1y C     2.3828   -0.1517
            16  C1z C    -3.1517    1.4862
            17  C1a C    -3.5655    0.5724
            18  C1y C    -2.5862    2.0345
            19  C2y C    -1.1724    1.9345
            20  C1y C    -3.1552   -1.3690
            21  C1z C    -2.5897   -1.9207
            22  C2y C    -1.1724   -1.8276
            23  C1z C     0.2069    2.0379
            24  C1y C     0.7897    1.5207
            25  C2x C     0.7655    0.0724
            26  C1y C     0.2172   -1.9069
            27  C1z C     0.7897   -1.3655
            28  O2x O     3.0276    0.3138
            29  C1y C     2.6345   -0.9172
            30  C1b C    -3.9345    1.4931
            31  C1a C    -3.3586    2.2483
            32  C1b C    -2.5759    2.8172
            33  C1a C    -1.1793    2.7310
            34  C1b C    -3.9241   -1.5000
            35  C1b C    -2.5966   -2.7034
            36  C1a C    -1.8379   -2.1172
            37  C1a C    -1.1793   -2.6172
            38  C1b C     0.2034    2.8310
            39  C1a C    -0.5586    2.2414
            40  C1b C     1.5759    1.5241
            41  C1b C     0.2966   -2.6862
            42  C1a C     1.5517   -1.1621
            43  C1a C     1.0828   -2.1069
            44  C1y C     3.6931   -0.1862
            45  C1y C     3.4414   -0.9172
            46  O1a O     2.3724   -1.6862
            47  C5a C    -4.3241    2.1690
            48  C1b C    -3.2483    3.2172
            49  C5a C    -4.2000   -2.2345
            50  C1b C    -3.2828   -3.0966
            51  C5a C     0.8828    3.2276
            52  C1b C     1.9621    2.2069
            53  C1b C     1.0138   -3.0103
            54  N4y N     4.4448    0.0621
            55  O1a O     3.8276   -1.5793
            56  N1a N    -5.1034    2.1759
            57  O5a O    -3.9241    2.8448
            58  C5a C    -3.2414    3.9966
            59  N1a N    -4.9690   -2.3586
            60  O5a O    -3.7069   -2.8310
            61  C6a C    -3.2862   -3.8862
            62  N1a N     0.8793    4.0138
            63  O5a O     1.5621    2.8345
            64  C5a C     2.7483    2.2103
            65  C5a C     1.0862   -3.7931
            66  C8y C     5.0690   -0.3724
            67  C8x C     4.7276    0.8759
            68  N1a N    -3.9172    4.4000
            69  O5a O    -2.5586    4.3862
            70  O6a O    -3.9655   -4.2759
            71  O6a O    -2.6138   -4.2828
            72  N1a N     3.1379    2.8931
            73  O5a O     3.1448    1.5310
            74  N1a N     0.4448   -4.2448
            75  O5a O     1.8069   -4.1172
            76  C8y C     5.7897    0.1586
            77  N5x N     5.1483   -1.2034
            78  N5x N     5.5724    0.8724
            79  C8y C     6.5241   -0.1655
            80  C8x C     5.9207   -1.5448
            81  N5x N     6.6172   -1.0345
            82  N1a N     7.1724    0.3172
BOND        92
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 2
            12    5  13 2
            13    5  14 1
            14   15   6 1 #Up
            15    7  16 1
            16    7  17 1 #Down
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   10  22 2
            22   11  23 1
            23   12  24 1
            24   12  25 1
            25   13  26 1
            26   14  27 1
            27   15  28 1
            28   15  29 1
            29   16  30 1 #Up
            30   16  31 1 #Down
            31   18  32 1 #Down
            32   19  33 1
            33   20  34 1 #Up
            34   21  35 1 #Down
            35   21  36 1 #Up
            36   22  37 1
            37   23  38 1 #Up
            38   23  39 1 #Down
            39   24  40 1 #Down
            40   26  41 1 #Down
            41   27  42 1
            42   27  43 1
            43   28  44 1
            44   29  45 1
            45   29  46 1 #Down
            46   30  47 1
            47   32  48 1
            48   34  49 1
            49   35  50 1
            50   38  51 1
            51   40  52 1
            52   41  53 1
            53   44  54 1 #Up
            54   45  55 1 #Down
            55   47  56 1
            56   47  57 2
            57   48  58 1
            58   49  59 1
            59   49  60 2
            60   50  61 1
            61   51  62 1
            62   51  63 2
            63   52  64 1
            64   53  65 1
            65   54  66 1
            66   54  67 1
            67   58  68 1
            68   58  69 2
            69   61  70 1
            70   61  71 2
            71   64  72 1
            72   64  73 2
            73   65  74 1
            74   65  75 2
            75   66  76 2
            76   66  77 1
            77   67  78 2
            78   76  79 1
            79   77  80 2
            80   79  81 2
            81   79  82 1
            82    7   9 1
            83   11  19 2
            84   13  22 1
            85   14  25 2
            86   16  18 1
            87   20  21 1
            88   23  24 1
            89   26  27 1
            90   44  45 1
            91   76  78 1
            92   80  81 1


entry: C06508
name: --- - Adenosyl cobinamide
formula: C58H87CoN16O11
kcf:
ATOM        86
            1   Z   Co   -0.9138    0.3379 #+
            2   N1y N    -1.7035    1.0931
            3   N1y N    -1.7069   -0.4966
            4   N1y N    -0.0862    1.0690
            5   N1y N    -0.1069   -0.4759
            6   C1b C     1.7310    0.3414
            7   C1z C    -2.4379    0.9724
            8   C2y C    -1.5793    1.8172
            9   C1y C    -2.4379   -0.3897
            10  C2y C    -1.5862   -1.2310
            11  C2y C    -0.2448    1.7966
            12  C2y C     0.6517    1.0000
            13  C2y C    -0.2379   -1.2034
            14  C2y C     0.6345   -0.3793
            15  C1y C     2.4586    0.0966
            16  C1z C    -2.7759    1.6448
            17  C1a C    -3.1655    0.7828
            18  C1y C    -2.2414    2.1655
            19  C2y C    -0.9069    2.0724
            20  C1y C    -2.7759   -1.0517
            21  C1z C    -2.2414   -1.5724
            22  C2y C    -0.9069   -1.4897
            23  C1z C     0.4000    2.1690
            24  C1y C     0.9517    1.6793
            25  C2x C     0.9310    0.3103
            26  C1y C     0.4103   -1.5586
            27  C1z C     0.9552   -1.0483
            28  O2x O     3.0690    0.5414
            29  C1y C     2.6966   -0.6241
            30  C1b C    -3.5138    1.6517
            31  C1a C    -2.9724    2.3655
            32  C1b C    -2.2276    2.9069
            33  C1a C    -0.9103    2.8241
            34  C1b C    -3.5034   -1.1759
            35  C1b C    -2.2483   -2.3138
            36  C1a C    -1.5345   -1.7586
            37  C1a C    -0.9103   -2.2345
            38  C1b C     0.3966    2.9172
            39  C1a C    -0.3207    2.3586
            40  C1b C     1.6965    1.6828
            41  C1b C     0.4862   -2.3000
            42  C1a C     1.6724   -0.8586
            43  C1a C     1.2310   -1.7517
            44  C1y C     3.6966    0.0690
            45  C1y C     3.4621   -0.6241
            46  O1a O     2.4483   -1.3517
            47  C5a C    -3.8828    2.2931
            48  C1b C    -2.8655    3.2828
            49  C5a C    -3.7621   -1.8690
            50  C1b C    -2.9000   -2.6862
            51  C5a C     1.0379    3.2931
            52  C1b C     2.0621    2.3276
            53  C1b C     1.1621   -2.6069
            54  N4y N     4.4069    0.3000
            55  O1a O     3.8241   -1.2517
            56  N1a N    -4.6207    2.2966
            57  O5a O    -3.5034    2.9276
            58  C5a C    -2.8586    4.0241
            59  N1a N    -4.4931   -1.9862
            60  O5a O    -3.2966   -2.4379
            61  C5a C    -2.9035   -3.4310
            62  N1a N     1.0345    4.0345
            63  O5a O     1.6828    2.9207
            64  C5a C     2.8034    2.3310
            65  C5a C     1.2310   -3.3448
            66  C8y C     4.9966   -0.1069
            67  C8x C     4.6724    1.0690
            68  N1a N    -3.4966    4.4034
            69  O5a O    -2.2103    4.3897
            70  N1b N    -3.5414   -3.8000
            71  O5a O    -2.2655   -3.8069
            72  N1a N     3.1724    2.9759
            73  O5a O     3.1793    1.6862
            74  N1a N     0.6276   -3.7690
            75  O5a O     1.9172   -3.6517
            76  C8y C     5.6793    0.3897
            77  N5x N     5.0690   -0.8931
            78  N5x N     5.4724    1.0655
            79  C1b C    -3.5414   -4.5690
            80  C8y C     6.3724    0.0828
            81  C8x C     5.8035   -1.2172
            82  C1c C    -4.2103   -4.9586
            83  N5x N     6.4621   -0.7345
            84  N1a N     6.9828    0.5379
            85  C1a C    -4.8724   -4.5724
            86  O1a O    -4.2103   -5.7241
BOND        96
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 2
            12    5  13 2
            13    5  14 1
            14   15   6 1 #Up
            15    7  16 1
            16    7  17 1 #Down
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   10  22 2
            22   11  23 1
            23   12  24 1
            24   12  25 1
            25   13  26 1
            26   14  27 1
            27   15  28 1
            28   15  29 1
            29   16  30 1 #Up
            30   16  31 1 #Down
            31   18  32 1 #Down
            32   19  33 1
            33   20  34 1 #Up
            34   21  35 1 #Down
            35   21  36 1 #Up
            36   22  37 1
            37   23  38 1 #Up
            38   23  39 1 #Down
            39   24  40 1 #Down
            40   26  41 1 #Down
            41   27  42 1
            42   27  43 1
            43   28  44 1
            44   29  45 1
            45   29  46 1 #Down
            46   30  47 1
            47   32  48 1
            48   34  49 1
            49   35  50 1
            50   38  51 1
            51   40  52 1
            52   41  53 1
            53   44  54 1 #Up
            54   45  55 1 #Down
            55   47  56 1
            56   47  57 2
            57   48  58 1
            58   49  59 1
            59   49  60 2
            60   50  61 1
            61   51  62 1
            62   51  63 2
            63   52  64 1
            64   53  65 1
            65   54  66 1
            66   54  67 1
            67   58  68 1
            68   58  69 2
            69   61  70 1
            70   61  71 2
            71   64  72 1
            72   64  73 2
            73   65  74 1
            74   65  75 2
            75   66  76 2
            76   66  77 1
            77   67  78 2
            78   70  79 1
            79   76  80 1
            80   77  81 2
            81   79  82 1
            82   80  83 2
            83   80  84 1
            84   82  85 1
            85   82  86 1
            86    7   9 1
            87   11  19 2
            88   13  22 1
            89   14  25 2
            90   16  18 1
            91   20  21 1
            92   23  24 1
            93   26  27 1
            94   44  45 1
            95   76  78 1
            96   81  83 1


entry: C06509
name: --- - Adenosyl cobinamide phosphate
formula: C58H88CoN16O14P
kcf:
ATOM        90
            1   Z   Co   -0.6103    0.5552
            2   N1y N    -1.3207    1.2310
            3   N1y N    -1.3207   -0.1931
            4   N1y N     0.1276    1.2103
            5   N1y N     0.1138   -0.1724
            6   C1b C     1.7552    0.5586
            7   C1z C    -1.9759    1.1241
            8   C2y C    -1.2069    1.8793
            9   C1y C    -1.9759   -0.0966
            10  C2y C    -1.2103   -0.8483
            11  C2y C    -0.0103    1.8621
            12  C2y C     0.7931    1.1483
            13  C2y C    -0.0069   -0.8241
            14  C2y C     0.7759   -0.0862
            15  C1y C     2.4069    0.3414
            16  C1z C    -2.2793    1.7241
            17  C1a C    -2.6276    0.9517
            18  C1y C    -1.8000    2.1931
            19  C2y C    -0.6034    2.1103
            20  C1y C    -2.2793   -0.6897
            21  C1z C    -1.8000   -1.1552
            22  C2y C    -0.6034   -1.0793
            23  C1z C     0.5655    2.1966
            24  C1y C     1.0586    1.7552
            25  C2x C     1.0414    0.5310
            26  C1y C     0.5724   -1.1414
            27  C1z C     1.0621   -0.6862
            28  O2x O     2.9552    0.7379
            29  C1y C     2.6207   -0.3069
            30  C1b C    -2.9414    1.7310
            31  C1a C    -2.4552    2.3724
            32  C1b C    -1.7862    2.8586
            33  C1a C    -0.6069    2.7828
            34  C1b C    -2.9310   -0.8000
            35  C1b C    -1.8069   -1.8172
            36  C1a C    -1.1690   -1.3207
            37  C1a C    -0.6069   -1.7483
            38  C1b C     0.5621    2.8655
            39  C1a C    -0.0793    2.3655
            40  C1b C     1.7241    1.7586
            41  C1b C     0.6414   -1.8069
            42  C1a C     1.7035   -0.5172
            43  C1a C     1.3069   -1.3138
            44  C1y C     3.5172    0.3138
            45  C1y C     3.3069   -0.3069
            46  O1a O     2.4000   -0.9586
            47  C5a C    -3.2724    2.3069
            48  C1b C    -2.3586    3.1931
            49  C5a C    -3.1621   -1.4207
            50  C1b C    -2.3897   -2.1517
            51  C5a C     1.1379    3.2034
            52  C1b C     2.0517    2.3379
            53  C1b C     1.2483   -2.0793
            54  N4y N     4.1552    0.5207
            55  O1a O     3.6310   -0.8690
            56  N1a N    -3.9310    2.3103
            57  O5a O    -2.9310    2.8759
            58  C5a C    -2.3517    3.8586
            59  N1a N    -3.8172   -1.5241
            60  O5a O    -2.7448   -1.9276
            61  C5a C    -2.3931   -2.8172
            62  N1a N     1.1345    3.8655
            63  O5a O     1.7138    2.8690
            64  C5a C     2.7172    2.3414
            65  C5a C     1.3103   -2.7414
            66  C8y C     4.6828    0.1552
            67  C8x C     4.3931    1.2103
            68  N1a N    -2.9241    4.1931
            69  O5a O    -1.7724    4.1828
            70  N1b N    -2.9655   -3.1517
            71  O5a O    -1.8207   -3.1552
            72  N1a N     3.0483    2.9172
            73  O5a O     3.0552    1.7621
            74  N1a N     0.7690   -3.1241
            75  O5a O     1.9207   -3.0172
            76  C8y C     5.2931    0.6034
            77  N5x N     4.7448   -0.5483
            78  N5x N     5.1069    1.2069
            79  C1b C    -2.9655   -3.8379
            80  C8y C     5.9138    0.3276
            81  C8x C     5.4035   -0.8379
            82  C1c C    -3.5621   -4.1862
            83  N5x N     5.9931   -0.4034
            84  N1a N     6.4586    0.7379
            85  O2b O    -3.5621   -4.8724
            86  C1a C    -4.1552   -3.8379
            87  P1b P    -4.1724   -5.2276
            88  O1c O    -4.1724   -5.9345
            89  O1c O    -4.7862   -4.8724
            90  O3b O    -4.6724   -5.7276
BOND        100
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 2
            12    5  13 2
            13    5  14 1
            14   15   6 1 #Up
            15    7  16 1
            16    7  17 1 #Down
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   10  22 2
            22   11  23 1
            23   12  24 1
            24   12  25 1
            25   13  26 1
            26   14  27 1
            27   15  28 1
            28   15  29 1
            29   16  30 1 #Up
            30   16  31 1 #Down
            31   18  32 1 #Down
            32   19  33 1
            33   20  34 1 #Up
            34   21  35 1 #Down
            35   21  36 1 #Up
            36   22  37 1
            37   23  38 1 #Up
            38   23  39 1 #Down
            39   24  40 1 #Down
            40   26  41 1 #Down
            41   27  42 1
            42   27  43 1
            43   28  44 1
            44   29  45 1
            45   29  46 1 #Down
            46   30  47 1
            47   32  48 1
            48   34  49 1
            49   35  50 1
            50   38  51 1
            51   40  52 1
            52   41  53 1
            53   44  54 1 #Up
            54   45  55 1 #Down
            55   47  56 1
            56   47  57 2
            57   48  58 1
            58   49  59 1
            59   49  60 2
            60   50  61 1
            61   51  62 1
            62   51  63 2
            63   52  64 1
            64   53  65 1
            65   54  66 1
            66   54  67 1
            67   58  68 1
            68   58  69 2
            69   61  70 1
            70   61  71 2
            71   64  72 1
            72   64  73 2
            73   65  74 1
            74   65  75 2
            75   66  76 2
            76   66  77 1
            77   67  78 2
            78   70  79 1
            79   76  80 1
            80   77  81 2
            81   79  82 1
            82   80  83 2
            83   80  84 1
            84   82  85 1
            85   82  86 1
            86   85  87 1
            87   87  88 1
            88   87  89 1
            89   87  90 2
            90    7   9 1
            91   11  19 2
            92   13  22 1
            93   14  25 2
            94   16  18 1
            95   20  21 1
            96   23  24 1
            97   26  27 1
            98   44  45 1
            99   76  78 1
            100  81  83 1


entry: C06510
name: --- - Adenosine-GDP-cobinamide - Adenosylcobinamide-GDP
formula: C68H100CoN21O21P2
kcf:
ATOM        113
            1   Z   Co   -0.4310    1.5379
            2   N1y N    -1.0414    2.1207
            3   N1y N    -1.0414    0.8966
            4   N1y N     0.2034    2.1000
            5   N1y N     0.1897    0.9138
            6   C1b C     1.6000    1.5414
            7   C1z C    -1.6069    2.0276
            8   C2y C    -0.9448    2.6759
            9   C1y C    -1.6069    0.9793
            10  C2y C    -0.9483    0.3345
            11  C2y C     0.0828    2.6621
            12  C2y C     0.7724    2.0483
            13  C2y C     0.0862    0.3552
            14  C2y C     0.7586    0.9862
            15  C1y C     2.1586    1.3552
            16  C1z C    -1.8655    2.5448
            17  C1a C    -2.1655    1.8793
            18  C1y C    -1.4517    2.9448
            19  C2y C    -0.4276    2.8724
            20  C1y C    -1.8655    0.4724
            21  C1z C    -1.4552    0.0690
            22  C2y C    -0.4276    0.1345
            23  C1z C     0.5759    2.9483
            24  C1y C     1.0035    2.5690
            25  C2x C     0.9862    1.5207
            26  C1y C     0.5828    0.0793
            27  C1z C     1.0035    0.4724
            28  O2x O     2.6276    1.6931
            29  C1y C     2.3448    0.7966
            30  C1b C    -2.4345    2.5483
            31  C1a C    -2.0172    3.1000
            32  C1b C    -1.4448    3.5172
            33  C1a C    -0.4310    3.4517
            34  C1b C    -2.4241    0.3724
            35  C1b C    -1.4621   -0.5000
            36  C1a C    -0.9103   -0.0724
            37  C1a C    -0.4310   -0.4379
            38  C1b C     0.5759    3.5207
            39  C1a C     0.0241    3.0931
            40  C1b C     1.5724    2.5724
            41  C1b C     0.6448   -0.4897
            42  C1a C     1.5552    0.6172
            43  C1a C     1.2138   -0.0655
            44  C1y C     3.1138    1.3310
            45  C1y C     2.9310    0.7966
            46  O1a O     2.1517    0.2379
            47  C5a C    -2.7172    3.0414
            48  C1b C    -1.9345    3.8034
            49  C5a C    -2.6241   -0.1586
            50  C1b C    -1.9586   -0.7862
            51  C5a C     1.0690    3.8103
            52  C1b C     1.8552    3.0690
            53  C1b C     1.1621   -0.7241
            54  N4y N     3.6586    1.5103
            55  O1a O     3.2103    0.3172
            56  N1a N    -3.2828    3.0448
            57  O5a O    -2.4276    3.5310
            58  C5a C    -1.9276    4.3759
            59  N1a N    -3.1862   -0.2483
            60  O5a O    -2.2655   -0.5966
            61  C5a C    -1.9621   -1.3586
            62  N1a N     1.0655    4.3828
            63  O5a O     1.5621    3.5241
            64  C5a C     2.4241    3.0724
            65  C5a C     1.2172   -1.2931
            66  C8y C     4.1138    1.1966
            67  C8x C     3.8621    2.1034
            68  N1a N    -2.4207    4.6655
            69  O5a O    -1.4310    4.6552
            70  N1b N    -2.4552   -1.6448
            71  O5a O    -1.4724   -1.6483
            72  N1a N     2.7103    3.5690
            73  O5a O     2.7138    2.5759
            74  N1a N     0.7517   -1.6207
            75  O5a O     1.7414   -1.5276
            76  C8y C     4.6379    1.5793
            77  N5x N     4.1690    0.5931
            78  N5x N     4.4793    2.1000
            79  C1b C    -2.4552   -2.2345
            80  C8y C     5.1690    1.3448
            81  C8x C     4.7345    0.3414
            82  C1c C    -2.9690   -2.5345
            83  N5x N     5.2414    0.7138
            84  N1a N     5.6414    1.6931
            85  O2b O    -2.9690   -3.1241
            86  C1a C    -3.4793   -2.2345
            87  P1b P    -3.4931   -3.4276
            88  O2c O    -3.4931   -4.0379
            89  O1c O    -4.0172   -3.1241
            90  O3b O    -3.9207   -3.8552
            91  P1b P    -2.9690   -4.3414
            92  O2b O    -2.4414   -4.0379
            93  O1c O    -2.9690   -4.9483
            94  O3b O    -3.3966   -4.7690
            95  C1b C    -1.9931   -3.6310
            96  C1y C    -1.4138   -3.8207
            97  O2x O    -0.9345   -3.4759
            98  C1y C    -1.2276   -4.3931
            99  C1y C    -0.4379   -3.8448
            100 C1y C    -0.6241   -4.3931
            101 O1a O    -1.4207   -4.9655
            102 N4y N     0.1241   -3.6621
            103 O1a O    -0.2724   -4.8862
            104 C8y C     0.5862   -3.9862
            105 C8x C     0.3310   -3.0552
            106 C8y C     1.1241   -3.5897
            107 N5x N     0.6448   -4.6034
            108 N5x N     0.9621   -3.0586
            109 C8y C     1.6724   -3.8310
            110 C8y C     1.2241   -4.8586
            111 N4x N     1.7414   -4.4793
            112 O5x O     2.1552   -3.4724
            113 N1a N     1.2897   -5.4621
BOND        126
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 2
            12    5  13 2
            13    5  14 1
            14   15   6 1 #Up
            15    7  16 1
            16    7  17 1 #Down
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   10  22 2
            22   11  23 1
            23   12  24 1
            24   12  25 1
            25   13  26 1
            26   14  27 1
            27   15  28 1
            28   15  29 1
            29   16  30 1 #Up
            30   16  31 1 #Down
            31   18  32 1 #Down
            32   19  33 1
            33   20  34 1 #Up
            34   21  35 1 #Down
            35   21  36 1 #Up
            36   22  37 1
            37   23  38 1 #Up
            38   23  39 1 #Down
            39   24  40 1 #Down
            40   26  41 1 #Down
            41   27  42 1
            42   27  43 1
            43   28  44 1
            44   29  45 1
            45   29  46 1 #Down
            46   30  47 1
            47   32  48 1
            48   34  49 1
            49   35  50 1
            50   38  51 1
            51   40  52 1
            52   41  53 1
            53   44  54 1 #Up
            54   45  55 1 #Down
            55   47  56 1
            56   47  57 2
            57   48  58 1
            58   49  59 1
            59   49  60 2
            60   50  61 1
            61   51  62 1
            62   51  63 2
            63   52  64 1
            64   53  65 1
            65   54  66 1
            66   54  67 1
            67   58  68 1
            68   58  69 2
            69   61  70 1
            70   61  71 2
            71   64  72 1
            72   64  73 2
            73   65  74 1
            74   65  75 2
            75   66  76 2
            76   66  77 1
            77   67  78 2
            78   70  79 1
            79   76  80 1
            80   77  81 2
            81   79  82 1
            82   80  83 2
            83   80  84 1
            84   82  85 1
            85   82  86 1
            86   85  87 1
            87   87  88 1
            88   87  89 1
            89   87  90 2
            90   88  91 1
            91   91  92 1
            92   91  93 1
            93   91  94 2
            94   92  95 1
            95   96  95 1 #Up
            96   96  97 1
            97   96  98 1
            98   97  99 1
            99   98 100 1
            100  98 101 1 #Down
            101  99 102 1 #Up
            102 100 103 1 #Down
            103 102 104 1
            104 102 105 1
            105 104 106 2
            106 104 107 1
            107 105 108 2
            108 106 109 1
            109 107 110 2
            110 109 111 1
            111 109 112 2
            112 110 113 1
            113   7   9 1
            114  11  19 2
            115  13  22 1
            116  14  25 2
            117  16  18 1
            118  20  21 1
            119  23  24 1
            120  26  27 1
            121  44  45 1
            122  76  78 1
            123  81  83 1
            124  99 100 1
            125 106 108 1
            126 110 111 1


entry: C06511
name: --- - Guattegaumerine
formula: C36H40N2O6
kcf:
ATOM        44
            1   C8y C    -3.4103   -1.9552
            2   C1y C    -2.7310   -1.5621
            3   C8y C    -3.4138   -2.7414
            4   C8x C    -4.0931   -1.5586
            5   C1b C    -2.7276   -0.7724
            6   N1y N    -2.0483   -1.9586
            7   C8x C    -4.0931   -3.1379
            8   C1x C    -2.7379   -3.1414
            9   C8y C    -4.7759   -1.9552
            10  C8y C    -2.0448   -0.3862
            11  C1x C    -2.0655   -2.7414
            12  C1a C    -1.3655   -1.5759
            13  C8y C    -4.7759   -2.7414
            14  O1a O    -5.4586   -1.5586
            15  C8x C    -1.3655   -0.7828
            16  C8x C    -2.0414    0.4034
            17  O2a O    -5.4586   -3.1379
            18  C8y C    -0.6793   -0.3897
            19  C8x C    -1.3586    0.7966
            20  C1a C    -6.1379   -2.7483
            21  O2a O    -0.0034   -0.7862
            22  C8y C    -0.6759    0.3966
            23  C8y C     0.6759   -0.3966
            24  O1a O     0.0034    0.7862
            25  C8x C     0.6793    0.3897
            26  C8x C     1.3586   -0.7966
            27  C8x C     1.3655    0.7828
            28  C8x C     2.0414   -0.4034
            29  C8y C     2.0448    0.3862
            30  C1b C     2.7276    0.7724
            31  C1y C     2.7310    1.5621
            32  C8y C     3.4103    1.9552
            33  N1y N     2.0517    1.9586
            34  C8y C     3.4138    2.7414
            35  C8x C     4.0931    1.5586
            36  C1x C     2.0655    2.7414
            37  C1a C     1.3655    1.5759
            38  C8x C     4.0931    3.1379
            39  C1x C     2.7379    3.1414
            40  C8y C     4.7759    1.9552
            41  C8y C     4.7759    2.7414
            42  O1a O     5.4586    1.5586
            43  O2a O     5.4586    3.1379
            44  C1a C     6.1379    2.7483
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   21  23 1
            23   22  24 1
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 2
            28   27  29 2
            29   29  30 1
            30   31  30 1 #Up
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   33  37 1
            37   34  38 2
            38   34  39 1
            39   35  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43   43  44 1
            44    8  11 1
            45    9  13 2
            46   19  22 1
            47   28  29 1
            48   36  39 1
            49   40  41 2


entry: C06512
name: --- - 2'-Norberbamunine
formula: C35H38N2O6
kcf:
ATOM        43
            1   C8y C    -3.3793   -1.9172
            2   C1y C    -2.7000   -1.5241
            3   C8y C    -3.3828   -2.7034
            4   C8x C    -4.0586   -1.5207
            5   C1b C    -2.6966   -0.7379
            6   N1y N    -2.0172   -1.9241
            7   C8x C    -4.0586   -3.1000
            8   C1x C    -2.7069   -3.1034
            9   C8y C    -4.7448   -1.9172
            10  C8y C    -2.0103   -0.3483
            11  C1x C    -2.0345   -2.7034
            12  C1a C    -1.3345   -1.5414
            13  C8y C    -4.7448   -2.7034
            14  O1a O    -5.4276   -1.5207
            15  C8x C    -1.3345   -0.7483
            16  C8x C    -2.0103    0.4379
            17  O2a O    -5.4276   -3.1000
            18  C8y C    -0.6483   -0.3552
            19  C8x C    -1.3276    0.8310
            20  C1a C    -6.1069   -2.7103
            21  O2a O     0.0276   -0.7483
            22  C8y C    -0.6448    0.4345
            23  C8y C     0.7103   -0.3586
            24  O1a O     0.0345    0.8207
            25  C8x C     0.7138    0.4276
            26  C8x C     1.3897   -0.7586
            27  C8x C     1.3966    0.8207
            28  C8x C     2.0759   -0.3655
            29  C8y C     2.0759    0.4207
            30  C1b C     2.7586    0.8103
            31  C1y C     2.7621    1.5966
            32  C8y C     3.4414    1.9897
            33  N1x N     2.0828    1.9966
            34  C8y C     3.4448    2.7793
            35  C8x C     4.1241    1.5966
            36  C1x C     2.0966    2.7793
            37  C8x C     4.1241    3.1759
            38  C1x C     2.7690    3.1759
            39  C8y C     4.8069    1.9897
            40  C8y C     4.8069    2.7793
            41  O1a O     5.4897    1.5931
            42  O2a O     5.4897    3.1759
            43  C1a C     6.1690    2.7828
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   21  23 1
            23   22  24 1
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 2
            28   27  29 2
            29   29  30 1
            30   31  30 1 #Down
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   34  37 2
            37   34  38 1
            38   35  39 1
            39   37  40 1
            40   39  41 1
            41   40  42 1
            42   42  43 1
            43    8  11 1
            44    9  13 2
            45   19  22 1
            46   28  29 1
            47   36  38 1
            48   39  40 2


entry: C06513
name: --- - Obamegine
formula: C36H38N2O6
kcf:
ATOM        44
            1   C8y C    -0.1138    2.1828
            2   C8y C     0.6034    1.7655
            3   C1y C    -0.8310    1.7690
            4   C8y C    -0.1103    3.0103
            5   O2x O    -0.2310   -0.2448
            6   C8y C     1.3241    2.1828
            7   C1x C    -0.8345    0.9414
            8   N1y N    -1.5483    2.1897
            9   C8x C     0.6034    3.4276
            10  C1x C    -0.8241    3.4310
            11  C8y C     0.5069   -0.6207
            12  C8y C     1.3241    3.0103
            13  O1a O     2.0414    1.7655
            14  C8y C    -1.5517    0.5310
            15  C1x C    -1.5310    3.0103
            16  C1a C    -2.2655    1.7862
            17  C8x C     0.5483   -1.4517
            18  C8y C     1.2034   -0.1690
            19  O2a O     2.0414    3.4276
            20  C8x C    -1.5517   -0.2966
            21  C8x C    -2.2655    0.9517
            22  C8y C     1.2897   -1.8241
            23  C8x C     1.9448   -0.5483
            24  O2a O     1.1621    0.6621
            25  C1a C     2.7552    3.0172
            26  C8y C    -2.2724   -0.7103
            27  C8x C    -2.9862    0.5379
            28  C1y C     1.3310   -2.6517
            29  C8y C     1.9828   -1.3724
            30  C1a C     1.8586    1.1069
            31  O2x O    -2.2759   -1.5379
            32  C8y C    -2.9897   -0.2931
            33  C1x C     0.6345   -3.1069
            34  N1y N     2.0724   -3.0241
            35  C1x C     2.7207   -1.7414
            36  C8y C    -1.5517   -1.9345
            37  O1a O    -3.7034   -0.7000
            38  C8y C    -0.1000   -2.7310
            39  C1x C     2.7552   -2.5655
            40  C1a C     2.1241   -3.8483
            41  C8x C    -0.8414   -1.5035
            42  C8x C    -1.5345   -2.7655
            43  C8x C    -0.1138   -1.9000
            44  C8x C    -0.8069   -3.1621
BOND        50
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   14  21 2
            21   17  22 2
            22   18  23 1
            23   18  24 1
            24   19  25 1
            25   20  26 2
            26   21  27 1
            27   22  28 1
            28   22  29 1
            29   24  30 1
            30   26  31 1
            31   26  32 1
            32   28  33 1 #Up
            33   28  34 1
            34   29  35 1
            35   31  36 1
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 1
            40   36  41 2
            41   36  42 1
            42   38  43 2
            43   38  44 1
            44    9  12 1
            45   10  15 1
            46   23  29 2
            47   27  32 2
            48   35  39 1
            49   41  43 1
            50   42  44 2


entry: C06514
name: --- - Aromoline
formula: C36H38N2O6
kcf:
ATOM        44
            1   C8y C     0.2483    2.3310
            2   C8y C     1.7172   -1.7172
            3   C8y C    -0.4690    2.7483
            4   C8y C     0.9655    2.7483
            5   C8y C     1.7138   -2.5483
            6   C8y C     2.4414   -1.3069
            7   C8y C    -0.4655    3.5793
            8   C1y C    -1.1862    2.3345
            9   C8y C     0.9655    3.5793
            10  O1a O     1.6828    2.3310
            11  C8y C     2.4310   -2.9655
            12  C1y C     0.9966   -2.9552
            13  C8y C     3.1586   -1.7276
            14  O1a O     2.4448   -0.4793
            15  C8x C     0.2448    3.9931
            16  C1x C    -1.1793    3.9966
            17  C1x C    -1.1897    1.5069
            18  N1y N    -1.9035    2.7552
            19  O2a O     1.6828    3.9966
            20  C8x C     3.1517   -2.5621
            21  C1x C     2.4345   -3.7897
            22  C1x C     0.2828   -2.5379
            23  N1y N     0.9966   -3.7862
            24  O2a O     3.8828   -1.3207
            25  C1x C    -1.8897    3.5793
            26  C8y C    -1.9069    1.0966
            27  C1a C    -2.6241    2.3517
            28  C1a C     2.4000    3.5828
            29  C1x C     1.7138   -4.1897
            30  C8y C    -0.4552   -2.1621
            31  C1a C     0.2828   -4.2000
            32  C1a C     4.5931   -1.7414
            33  C8x C    -1.9069    0.2690
            34  C8x C    -2.6207    1.5172
            35  C8x C    -0.4690   -1.3345
            36  C8x C    -1.1621   -2.5966
            37  C8y C    -2.6276   -0.1448
            38  C8x C    -3.3414    1.1035
            39  C8x C    -1.2000   -0.9379
            40  C8x C    -1.8897   -2.1966
            41  O2x O    -2.6310   -0.9690
            42  C8y C    -3.3448    0.2759
            43  C8y C    -1.9069   -1.3690
            44  O1a O    -4.0621   -0.1345
BOND        50
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 2
            15    7  16 1
            16    8  17 1 #Up
            17    8  18 1
            18    9  19 1
            19   11  20 2
            20   11  21 1
            21   12  22 1 #Up
            22   12  23 1
            23   13  24 1
            24   16  25 1
            25   17  26 1
            26   18  27 1
            27   19  28 1
            28   21  29 1
            29   22  30 1
            30   23  31 1
            31   24  32 1
            32   26  33 1
            33   26  34 2
            34   30  35 2
            35   30  36 1
            36   33  37 2
            37   34  38 1
            38   35  39 1
            39   36  40 2
            40   37  41 1
            41   37  42 1
            42   39  43 2
            43   42  44 1
            44    9  15 1
            45   13  20 1
            46   18  25 1
            47   23  29 1
            48   38  42 2
            49   40  43 1
            50   41  43 1


entry: C06515
name: --- - Magnoline
formula: C36H40N2O6
kcf:
ATOM        44
            1   C8y C    -3.4103   -1.9552
            2   C1y C    -2.7310   -1.5621
            3   C8y C    -3.4138   -2.7414
            4   C8x C    -4.0931   -1.5586
            5   C1b C    -2.7276   -0.7724
            6   N1y N    -2.0483   -1.9586
            7   C8x C    -4.0931   -3.1379
            8   C1x C    -2.7379   -3.1414
            9   C8y C    -4.7759   -1.9552
            10  C8y C    -2.0448   -0.3862
            11  C1x C    -2.0655   -2.7414
            12  C1a C    -1.3655   -1.5759
            13  C8y C    -4.7759   -2.7414
            14  O1a O    -5.4586   -1.5586
            15  C8x C    -1.3655   -0.7828
            16  C8x C    -2.0414    0.4034
            17  O2a O    -5.4586   -3.1379
            18  C8y C    -0.6793   -0.3897
            19  C8x C    -1.3586    0.7966
            20  C1a C    -6.1379   -2.7483
            21  O2a O    -0.0034   -0.7862
            22  C8y C    -0.6759    0.3966
            23  C8y C     0.6759   -0.3966
            24  O1a O     0.0034    0.7862
            25  C8x C     0.6793    0.3897
            26  C8x C     1.3586   -0.7966
            27  C8x C     1.3655    0.7828
            28  C8x C     2.0414   -0.4034
            29  C8y C     2.0448    0.3862
            30  C1b C     2.7276    0.7724
            31  C1y C     2.7310    1.5621
            32  C8y C     3.4103    1.9552
            33  N1y N     2.0517    1.9586
            34  C8y C     3.4138    2.7414
            35  C8x C     4.0931    1.5586
            36  C1x C     2.0655    2.7414
            37  C1a C     1.3655    1.5759
            38  C8x C     4.0931    3.1379
            39  C1x C     2.7379    3.1414
            40  C8y C     4.7759    1.9552
            41  C8y C     4.7759    2.7414
            42  O1a O     5.4586    1.5586
            43  O2a O     5.4586    3.1379
            44  C1a C     6.1379    2.7483
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   21  23 1
            23   22  24 1
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 2
            28   27  29 2
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   33  37 1
            37   34  38 2
            38   34  39 1
            39   35  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43   43  44 1
            44    8  11 1
            45    9  13 2
            46   19  22 1
            47   28  29 1
            48   36  39 1
            49   40  41 2


entry: C06516
name: --- - (R)-Norreticuline
formula: C18H21NO4
kcf:
ATOM        23
            1   C8y C    -0.7793   -0.6241
            2   C8y C    -0.7828   -1.4552
            3   C1y C    -0.0655   -0.2103
            4   C8x C    -1.4966   -0.2103
            5   C8x C    -1.4966   -1.8724
            6   C1x C    -0.0724   -1.8724
            7   C1b C    -0.0621    0.6172
            8   N1x N     0.6517   -0.6310
            9   C8y C    -2.2172   -0.6241
            10  C8y C    -2.2172   -1.4552
            11  C1x C     0.6379   -1.4552
            12  C8y C     0.6586    1.0276
            13  O1a O    -2.9345   -0.2069
            14  O2a O    -2.9345   -1.8724
            15  C8x C     1.3724    0.6069
            16  C8x C     0.6621    1.8552
            17  C1a C    -3.6517   -1.4621
            18  C8y C     2.0931    1.0207
            19  C8x C     1.3793    2.2690
            20  C8y C     2.0966    1.8483
            21  O1a O     2.8069    0.6069
            22  O2a O     2.8138    2.2586
            23  C1a C     3.5276    1.8414
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   22  23 1
            23    8  11 1
            24    9  10 2
            25   19  20 1


entry: C06517
name: --- - (S)-6-O-Methylnorlaudanosoline
formula: C17H19NO4
kcf:
ATOM        22
            1   C8y C    -0.6207   -0.5414
            2   C8y C    -0.6241   -1.3724
            3   C1y C     0.0966   -0.1276
            4   C8x C    -1.3345   -0.1241
            5   C8x C    -1.3345   -1.7862
            6   C1x C     0.0897   -1.7897
            7   C1b C     0.1000    0.7000
            8   N1x N     0.8138   -0.5483
            9   C8y C    -2.0552   -0.5414
            10  C8y C    -2.0552   -1.3724
            11  C1x C     0.7966   -1.3724
            12  C8y C     0.8207    1.1103
            13  O1a O    -2.7759   -0.1241
            14  O2a O    -2.7759   -1.7862
            15  C8x C     1.5345    0.6897
            16  C8x C     0.8207    1.9379
            17  C1a C    -3.4897   -1.3759
            18  C8y C     2.2552    1.1035
            19  C8x C     1.5414    2.3517
            20  C8y C     2.2586    1.9345
            21  O1a O     2.9690    0.6897
            22  O1a O     2.9759    2.3414
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22    8  11 1
            23    9  10 2
            24   19  20 1


entry: C06518
name: --- - (S)-Nororientaline
formula: C18H21NO4
kcf:
ATOM        23
            1   C8y C    -0.7793   -0.5897
            2   C8y C    -0.7828   -1.4172
            3   C1y C    -0.0655   -0.1759
            4   C8x C    -1.4966   -0.1724
            5   C8x C    -1.4966   -1.8345
            6   C1x C    -0.0724   -1.8379
            7   C1b C    -0.0586    0.6517
            8   N1x N     0.6517   -0.5966
            9   C8y C    -2.2172   -0.5897
            10  C8y C    -2.2172   -1.4172
            11  C1x C     0.6379   -1.4172
            12  C8y C     0.6586    1.0621
            13  O1a O    -2.9345   -0.1724
            14  O2a O    -2.9345   -1.8345
            15  C8x C     1.3759    0.6414
            16  C8x C     0.6621    1.8931
            17  C1a C    -3.6517   -1.4241
            18  C8y C     2.0931    1.0552
            19  C8x C     1.3828    2.3034
            20  C8y C     2.0966    1.8862
            21  O2a O     2.8069    0.6414
            22  O1a O     2.8138    2.2931
            23  C1a C     3.5241    1.0517
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    8  11 1
            24    9  10 2
            25   19  20 1


entry: C06519
name: --- - (S)-3'-Hydroxycoclaurine
formula: C17H19NO4
kcf:
ATOM        22
            1   C8y C    -0.6276   -0.5448
            2   C8y C    -0.6310   -1.3793
            3   C1y C     0.1000   -0.1276
            4   C8x C    -1.3448   -0.1241
            5   C8x C    -1.3448   -1.8000
            6   C1x C     0.0897   -1.8035
            7   C1b C     0.1034    0.7034
            8   N1x N     0.8207   -0.5517
            9   C8y C    -2.0759   -0.5448
            10  C8y C    -2.0759   -1.3793
            11  C1x C     0.8034   -1.3793
            12  C8y C     0.8276    1.1172
            13  O1a O    -2.7966   -0.1241
            14  O2a O    -2.7966   -1.8000
            15  C8x C     1.5483    0.6931
            16  C8x C     0.8276    1.9552
            17  C1a C    -3.5172   -1.3862
            18  C8y C     2.2724    1.1103
            19  C8x C     1.5552    2.3690
            20  C8y C     2.2759    1.9483
            21  O1a O     2.9897    0.6931
            22  O1a O     2.9966    2.3586
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22    8  11 1
            23    9  10 2
            24   19  20 1


entry: C06520
name: --- - (S)-Norreticuline
formula: C18H21NO4
kcf:
ATOM        23
            1   C8y C    -0.7793   -0.6241
            2   C8y C    -0.7828   -1.4552
            3   C1y C    -0.0655   -0.2103
            4   C8x C    -1.4966   -0.2103
            5   C8x C    -1.4966   -1.8724
            6   C1x C    -0.0724   -1.8759
            7   C1b C    -0.0621    0.6172
            8   N1x N     0.6517   -0.6310
            9   C8y C    -2.2172   -0.6241
            10  C8y C    -2.2172   -1.4552
            11  C1x C     0.6379   -1.4552
            12  C8y C     0.6586    1.0276
            13  O1a O    -2.9345   -0.2069
            14  O2a O    -2.9345   -1.8724
            15  C8x C     1.3724    0.6069
            16  C8x C     0.6621    1.8552
            17  C1a C    -3.6517   -1.4621
            18  C8y C     2.0931    1.0207
            19  C8x C     1.3793    2.2690
            20  C8y C     2.0966    1.8483
            21  O1a O     2.8069    0.6069
            22  O2a O     2.8138    2.2586
            23  C1a C     3.5276    1.8414
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   22  23 1
            23    8  11 1
            24    9  10 2
            25   19  20 1


entry: C06521
name: --- - Cuscohygrine - Cuskhygrine
formula: C13H24N2O
kcf:
ATOM        16
            1   C1y C     1.3966   -0.3276
            2   C1b C     0.7862    0.2241
            3   N1y N     2.0655    0.1586
            4   C1x C     1.6552   -1.1103
            5   C5a C     0.0000   -0.0276
            6   C1x C     2.7345   -0.3276
            7   C1a C     2.0655    0.9828
            8   C1x C     2.4793   -1.1103
            9   C1b C    -0.6138    0.5241
            10  O5a O    -0.1724   -0.8345
            11  C1y C    -1.3966    0.2690
            12  N1y N    -2.0655    0.7586
            13  C1x C    -1.6552   -0.5138
            14  C1x C    -2.7345    0.2690
            15  C1a C    -2.0655    1.5828
            16  C1x C    -2.4793   -0.5138
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16    6   8 1
            17   14  16 1


entry: C06522
name: --- - Strychnine
formula: C21H22N2O2
kcf:
ATOM        25
            1   C1z C    -0.4034    0.4414
            2   C1y C     0.0759   -0.2276
            3   C1y C    -0.0621    1.1931
            4   C8y C    -1.1931    0.1897
            5   C1x C    -1.2793    0.8483
            6   C1y C     0.9000   -0.1517
            7   N1y N    -0.4103   -0.8931
            8   N1y N    -0.5414    1.8655
            9   C1x C     0.7586    1.2724
            10  C8y C    -1.1966   -0.6379
            11  C8x C    -1.9035    0.6034
            12  C1x C    -1.3690    1.8655
            13  C1y C     1.2379    0.6000
            14  C1y C     1.2793   -0.8862
            15  C5x C    -0.0793   -1.6448
            16  C1x C     1.6207    1.5276
            17  C8x C    -1.9035   -1.0483
            18  C8x C    -2.6207    0.1897
            19  C2y C     2.0379    0.8069
            20  C1x C     0.7379   -1.7310
            21  O2x O     2.0862   -1.0448
            22  O5x O    -0.5655   -2.3103
            23  C8x C    -2.6207   -0.6345
            24  C2x C     2.6966    0.3138
            25  C1x C     2.7172   -0.5103
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 1
            21   15  22 2
            22   17  23 1
            23   19  24 2
            24   21  25 1
            25    7  10 1
            26    8  12 1
            27    9  13 1
            28   15  20 1
            29   16  19 1
            30   18  23 2
            31   24  25 1


entry: C06523
name: --- - Coniine - (+)-Coniine
formula: C8H17N
kcf:
ATOM        9
            1   C1y C     0.0000    0.1828
            2   C1x C     0.0000   -0.6414
            3   N1x N    -0.7138    0.5966
            4   C1b C     0.7138    0.5966
            5   C1x C    -0.7138   -1.0552
            6   C1x C    -1.4276    0.1828
            7   C1b C     1.4276    0.1828
            8   C1x C    -1.4276   -0.6414
            9   C1a C     2.1414    0.5931
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     6   8 1


entry: C06524
name: --- - Nornicotine
formula: C9H12N2
kcf:
ATOM        11
            1   C1y C     0.5000    0.2897
            2   C8y C    -0.2103   -0.1207
            3   C1x C     0.5862    1.1103
            4   N1x N     1.2552   -0.0483
            5   C8x C    -0.9207    0.2931
            6   C8x C    -0.2103   -0.9448
            7   C1x C     1.3931    1.2793
            8   C1x C     1.8069    0.5655
            9   C8x C    -1.6379   -0.1207
            10  N5x N    -0.9207   -1.3586
            11  C8x C    -1.6379   -0.9448
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    9  11 2
            11    7   8 1
            12   10  11 1


entry: C06525
name: --- - Gentianine
formula: C10H9NO2
kcf:
ATOM        13
            1   C8y C    16.3280  -15.0745
            2   C8y C    15.6108  -15.4848
            3   C8y C    17.0384  -15.4848
            4   C1x C    16.3349  -14.2469
            5   C7x C    14.8970  -15.0676
            6   C8x C    15.6108  -16.3089
            7   C8x C    17.0384  -16.3089
            8   C2b C    17.7522  -15.0710
            9   C1x C    15.6211  -13.8296
            10  O7x O    14.9039  -14.2400
            11  O7x O    14.1797  -15.4745
            12  N5x N    16.3280  -16.7227
            13  C2a C    18.4694  -15.4814
BOND        14
            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 2
            11    6  12 1
            12    8  13 2
            13    7  12 2
            14    9  10 1


entry: C06526
name: --- - Quinine
formula: C20H24N2O2
kcf:
ATOM        24
            1   C8y C    24.5136  -21.3917
            2   C8y C    25.7309  -20.6953
            3   C8y C    24.5076  -22.7907
            4   C8x C    23.3079  -20.6893
            5   C1c C    25.7368  -19.2963
            6   C8x C    26.9425  -21.3976
            7   C8x C    23.3079  -23.4929
            8   N5x N    25.7192  -23.4929
            9   C8y C    22.0904  -21.3917
            10  C1y C    26.9542  -18.5999
            11  O1a O    24.5253  -18.5882
            12  C8x C    26.9367  -22.8022
            13  C8x C    22.0904  -22.7907
            14  O2a O    20.8788  -20.6893
            15  N1y N    28.3883  -17.7278
            16  C1x C    26.2226  -17.5638
            17  C1a C    20.8788  -19.2905
            18  C1x C    28.3883  -16.4928
            19  C1x C    29.8866  -18.5296
            20  C1y C    27.6331  -16.7268
            21  C1y C    27.6391  -15.7378
            22  C1x C    29.1901  -17.4234
            23  C2b C    27.1122  -14.4384
            24  C2a C    27.9726  -13.3321
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 2
            26   20  21 1
            27   20  22 1


entry: C06527
name: --- - Quinidine
formula: C20H24N2O2
kcf:
ATOM        24
            1   C8y C    24.5111  -21.3959
            2   C8y C    25.7310  -20.6980
            3   C8y C    24.5051  -22.7979
            4   C8x C    23.3029  -20.6921
            5   C1c C    25.7369  -19.2961
            6   C8x C    26.9451  -21.4077
            7   C8x C    23.3029  -23.5015
            8   N5x N    25.7193  -23.5075
            9   C8y C    22.0828  -21.3959
            10  C1y C    26.9569  -18.5982
            11  O1a O    24.5228  -18.5865
            12  C8x C    26.9393  -22.8094
            13  C8x C    22.0828  -22.7979
            14  O2a O    20.8687  -20.6921
            15  N1y N    28.3940  -17.7243
            16  C1x C    26.2238  -17.5542
            17  C1a C    20.8687  -19.2903
            18  C1x C    28.3940  -16.4809
            19  C1x C    29.8954  -18.5278
            20  C1y C    27.6372  -16.7154
            21  C1y C    27.6432  -15.7301
            22  C1x C    29.1975  -17.4193
            23  C2b C    27.1094  -14.4280
            24  C2a C    27.9717  -13.3193
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 2
            26   20  21 1
            27   20  22 1


entry: C06528
name: --- - Cinchonine
formula: C19H22N2O
kcf:
ATOM        22
            1   C1y C     0.4862    0.4345
            2   N1y N     1.3310    0.9448
            3   C1c C    -0.2310    0.0241
            4   C1x C     0.0586    1.0448
            5   C1x C     1.3310    1.6793
            6   C1x C     2.2172    0.4759
            7   C8y C    -0.2345   -0.8000
            8   O1a O    -0.9414    0.4379
            9   C1y C     0.8862    1.5414
            10  C1y C     0.8897    2.1207
            11  C1x C     1.8035    1.1241
            12  C8y C    -0.9483   -1.2103
            13  C8x C     0.4793   -1.2172
            14  C2b C     0.5793    2.8828
            15  C8y C    -0.9517   -2.0345
            16  C8x C    -1.6621   -0.7966
            17  C8x C     0.4759   -2.0414
            18  C2a C     1.0828    3.5379
            19  N5x N    -0.2414   -2.4517
            20  C8x C    -1.6621   -2.4483
            21  C8x C    -2.3759   -1.2103
            22  C8x C    -2.3759   -2.0345
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1 #Up
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   20  22 1
            22    9  10 1
            23    9  11 1
            24   17  19 2
            25   21  22 2


entry: C06530
name: --- - Cupreine
formula: C19H22N2O2
kcf:
ATOM        23
            1   C1y C     0.6207    0.4690
            2   N1y N     1.4655    0.9793
            3   C1c C    -0.0966    0.0586
            4   C1x C     0.1931    1.0759
            5   C1x C     1.4655    1.7103
            6   C1x C     2.3517    0.5103
            7   C8y C    -0.1000   -0.7655
            8   O1a O    -0.8069    0.4759
            9   C1y C     1.0207    1.5724
            10  C1y C     1.0241    2.1552
            11  C1x C     1.9379    1.1586
            12  C8y C    -0.8138   -1.1759
            13  C8x C     0.6138   -1.1828
            14  C2b C     0.7138    2.9207
            15  C8y C    -0.8172   -2.0000
            16  C8x C    -1.5276   -0.7621
            17  C8x C     0.6103   -2.0069
            18  C2a C     1.2207    3.5724
            19  N5x N    -0.1069   -2.4172
            20  C8x C    -1.5276   -2.4138
            21  C8y C    -2.2448   -1.1759
            22  C8x C    -2.2448   -2.0000
            23  O1a O    -2.9586   -0.7621
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1 #Up
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   20  22 1
            22   21  23 1
            23    9  10 1
            24    9  11 1
            25   17  19 2
            26   21  22 2


entry: C06531
name: --- - alpha-Erythroidine
formula: C16H19NO3
kcf:
ATOM        20
            1   C1z C     0.0448    0.6793
            2   C2y C     0.6517   -0.1759
            3   N1y N     0.6483    1.2000
            4   C2y C    -0.6345    1.0931
            5   C1x C    -0.6483   -0.2793
            6   C1y C     1.4552   -0.1759
            7   C2x C     0.2517   -0.8724
            8   C1x C     0.3414    1.9345
            9   C1x C     1.4448    1.2034
            10  C2x C    -0.4552    1.8655
            11  C2x C    -1.4310    1.0966
            12  C1y C    -1.4414   -0.2828
            13  C1x C     1.8483    0.5138
            14  C1x C     1.8586   -0.8724
            15  C7x C     0.6517   -1.5655
            16  C2x C    -1.8345    0.4103
            17  O2a O    -1.8414   -0.9724
            18  O7x O     1.4552   -1.5690
            19  O7x O     0.2552   -2.2552
            20  C1a C    -2.6379   -0.9724
BOND        23
            1     1   2 1 #Down
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15   11  16 2
            16   12  17 1 #Up
            17   14  18 1
            18   15  19 2
            19   17  20 1
            20    8  10 1
            21    9  13 1
            22   12  16 1
            23   15  18 1


entry: C06532
name: --- - beta-Erythroidine
formula: C16H19NO3
kcf:
ATOM        20
            1   C1z C     0.0448    0.6793
            2   C2y C     0.6517   -0.1759
            3   N1y N     0.6517    1.2000
            4   C2y C    -0.6345    1.0931
            5   C1x C    -0.6483   -0.2793
            6   C2y C     1.4552   -0.1759
            7   C1x C     0.2517   -0.8724
            8   C1x C     0.3414    1.9345
            9   C1x C     1.4448    1.2034
            10  C2x C    -0.4552    1.8655
            11  C2x C    -1.4310    1.0966
            12  C1y C    -1.4414   -0.2828
            13  C1x C     1.8483    0.5138
            14  C1x C     1.8586   -0.8724
            15  C7x C     0.6517   -1.5655
            16  C2x C    -1.8345    0.4103
            17  O2a O    -1.8414   -0.9724
            18  O7x O     1.4552   -1.5690
            19  O7x O     0.2552   -2.2552
            20  C1a C    -2.6379   -0.9724
BOND        23
            1     1   2 1 #Down
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15   11  16 2
            16   12  17 1 #Up
            17   14  18 1
            18   15  19 2
            19   17  20 1
            20    8  10 1
            21    9  13 1
            22   12  16 1
            23   15  18 1


entry: C06533
name: --- - Papaverine
formula: C20H21NO4
kcf:
ATOM        25
            1   C8y C    24.4357  -18.0452
            2   C8y C    24.4417  -16.6398
            3   C8y C    25.6420  -18.7478
            4   C8x C    23.2296  -18.7419
            5   C8x C    23.2296  -15.9430
            6   C8x C    25.6536  -15.9489
            7   C1b C    25.6361  -20.1471
            8   N5x N    26.8598  -18.0509
            9   C8y C    22.0116  -18.0452
            10  C8y C    22.0116  -16.6398
            11  C8x C    26.8656  -16.6516
            12  C8y C    26.8947  -20.8555
            13  O2a O    20.7996  -18.7419
            14  O2a O    20.7996  -15.9430
            15  C8x C    28.0950  -20.1354
            16  C8x C    26.8656  -22.2491
            17  C1a C    19.5875  -18.0452
            18  C1a C    19.5875  -16.6398
            19  C8y C    29.3188  -20.8206
            20  C8x C    28.0893  -22.9343
            21  C8y C    29.3596  -22.2199
            22  O2a O    30.4783  -20.1002
            23  O2a O    30.5134  -22.9049
            24  C1a C    31.6800  -20.7586
            25  C1a C    31.7371  -22.1981
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   21  23 1
            23    8  11 1
            24    9  10 2
            25   20  21 2
            26   22  24 1
            27   23  25 1


entry: C06534
name: --- - Heroin
formula: C21H23NO5
kcf:
ATOM        27
            1   C1z C     0.2897   -0.3621
            2   C8y C     0.2897    0.4586
            3   C1y C    -0.4241   -0.7655
            4   C1y C     0.9966   -0.7759
            5   C1x C     1.0000    0.0552
            6   C8y C    -0.4276    0.8690
            7   C8y C     1.0035    0.8690
            8   O2x O    -1.0517    0.0759
            9   C1y C    -0.4310   -1.5862
            10  C1y C     1.7103   -0.3690
            11  C2x C     0.9897   -1.5966
            12  C1x C     2.4138    0.0448
            13  C8y C    -0.4276    1.6931
            14  C1x C     1.7138    0.4552
            15  C8x C     1.0035    1.6931
            16  C2x C     0.2759   -2.0000
            17  O7a O    -1.1483   -1.9931
            18  N1y N     2.4241   -0.7828
            19  C8x C     0.2897    2.1069
            20  O7a O    -1.1414    2.1069
            21  C7a C    -1.8586   -1.5759
            22  C1a C     3.2138   -0.5655
            23  C7a C    -1.8552    1.6931
            24  C1a C    -2.5759   -1.9828
            25  O7a O    -1.8517   -0.7517
            26  C1a C    -2.5690    2.1069
            27  O7a O    -1.8552    0.8690
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    9  16 1
            16    9  17 1 #Down
            17   10  18 1 #Up
            18   13  19 1
            19   13  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 2
            25   23  26 1
            26   23  27 2
            27    6   8 1
            28   10  14 1
            29   11  16 2
            30   12  18 1
            31   15  19 2


entry: C06535
name: --- - Physostigmine
formula: C15H21N3O2
kcf:
ATOM        20
            1   C1z C    36.6800  -17.4300
            2   C8y C    35.4200  -17.8500
            3   C1y C    37.5200  -18.5500
            4   C1x C    37.5200  -16.2400
            5   C1a C    35.8400  -16.3100
            6   C8y C    35.4200  -19.2500
            7   C8x C    34.1600  -17.1500
            8   N1y N    36.6800  -19.6700
            9   N1y N    38.8500  -18.1300
            10  C1x C    38.8500  -16.6600
            11  C8x C    34.1600  -19.9500
            12  C8y C    32.9700  -17.8500
            13  C1a C    37.1000  -21.0000
            14  C8x C    32.9700  -19.2500
            15  O7a O    31.7800  -17.1500
            16  C7a C    30.5900  -17.8500
            17  N1b N    29.4000  -17.1500
            18  O7a O    30.5900  -19.2500
            19  C1a C    28.1400  -17.8500
            20  C1a C    39.9700  -18.9000
BOND        22
            1    16  17 1
            2    16  18 2
            3    17  19 1
            4     6   8 1
            5     9  10 1
            6    12  14 2
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    1   5 1 #Up
            11    2   6 1
            12    2   7 2
            13    3   8 1
            14    3   9 1
            15    4  10 1
            16    6  11 2
            17    7  12 1
            18    8  13 1
            19   11  14 1
            20   12  15 1
            21   15  16 1
            22    9  20 1


entry: C06536
name: --- - Harmaline
formula: C13H14N2O
kcf:
ATOM        16
            1   C8y C     0.5483   -0.5345
            2   C8y C    -0.2310   -0.2828
            3   C8y C     1.0379    0.1276
            4   C1x C     0.8793   -1.2897
            5   C8y C    -0.2276    0.5414
            6   C8x C    -0.9379   -0.6966
            7   N4x N     0.5552    0.7897
            8   C2y C     1.8552    0.0345
            9   C1x C     1.6965   -1.3793
            10  C8x C    -0.9379    0.9552
            11  C8x C    -1.6552   -0.2828
            12  N2x N     2.1862   -0.7172
            13  C1a C     2.3448    0.7000
            14  C8y C    -1.6552    0.5414
            15  O2a O    -2.3690    0.9552
            16  C1a C    -3.0862    0.5414
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 2
            12    8  13 1
            13   10  14 1
            14   14  15 1
            15   15  16 1
            16    5   7 1
            17    9  12 1
            18   11  14 2


entry: C06537
name: --- - Harmalol
formula: C12H10N2O
kcf:
ATOM        15
            1   C8y C    -0.4379   -0.2483
            2   C8y C     0.3448   -0.5000
            3   C8y C    -0.4345    0.5759
            4   C8x C    -1.1448   -0.6621
            5   C8y C     0.8310    0.1621
            6   C8x C     0.6759   -1.2517
            7   N4x N     0.3517    0.8276
            8   C8x C    -1.1448    0.9897
            9   C8x C    -1.8621   -0.2483
            10  C8y C     1.6483    0.0724
            11  C8x C     1.4931   -1.3448
            12  C8y C    -1.8621    0.5759
            13  N5x N     1.9793   -0.6828
            14  C1a C     2.1379    0.7379
            15  O1a O    -2.5759    0.9897
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 2
            13   10  14 1
            14   12  15 1
            15    5   7 1
            16    9  12 2
            17   11  13 1


entry: C06538
name: --- - Harmine
formula: C13H12N2O
kcf:
ATOM        16
            1   C8y C     0.5483   -0.5345
            2   C8y C    -0.2310   -0.2828
            3   C8y C     1.0379    0.1276
            4   C8x C     0.8793   -1.2897
            5   C8y C    -0.2276    0.5414
            6   C8x C    -0.9379   -0.6966
            7   N4x N     0.5552    0.7897
            8   C8y C     1.8552    0.0345
            9   C8x C     1.6965   -1.3793
            10  C8x C    -0.9379    0.9552
            11  C8x C    -1.6552   -0.2828
            12  N5x N     2.1862   -0.7172
            13  C1a C     2.3448    0.7000
            14  C8y C    -1.6552    0.5414
            15  O2a O    -2.3690    0.9552
            16  C1a C    -3.0862    0.5414
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    8  12 2
            12    8  13 1
            13   10  14 1
            14   14  15 1
            15   15  16 1
            16    5   7 1
            17    9  12 1
            18   11  14 2


entry: C06539
name: --- - Reserpine
formula: C33H40N2O9
kcf:
ATOM        44
            1   C8y C    20.0792  -18.5629
            2   C8y C    18.7936  -18.9840
            3   C8y C    20.9037  -19.6439
            4   C1x C    20.6487  -17.2744
            5   C8y C    18.7267  -20.4027
            6   C8x C    17.4984  -18.2817
            7   N4x N    20.0596  -20.8532
            8   C1x C    22.0603  -17.2723
            9   C8x C    17.5057  -21.1108
            10  C8x C    16.2812  -18.9945
            11  C8y C    16.2853  -20.4049
            12  N1y N    22.8897  -18.3497
            13  C1y C    22.2977  -19.7028
            14  C1x C    23.1127  -20.7867
            15  C1x C    24.2966  -18.3616
            16  C1y C    25.1117  -19.3045
            17  C1y C    24.5200  -20.7943
            18  C1y C    25.3315  -21.7346
            19  C1y C    26.7344  -21.6787
            20  C1y C    27.3259  -20.3293
            21  C1x C    26.5147  -19.3184
            22  O2a O    15.0687  -21.1091
            23  C7a C    24.7409  -23.0103
            24  O7a O    28.7261  -20.3436
            25  O7a O    23.3411  -22.9960
            26  O7a O    25.5506  -24.1596
            27  C7a C    29.2919  -18.8523
            28  O2a O    27.5439  -22.7570
            29  C1a C    28.9440  -22.7703
            30  C1a C    24.9603  -25.4352
            31  C1a C    13.8506  -20.4075
            32  C8y C    30.6901  -18.8581
            33  O7a O    28.5315  -17.7961
            34  C8x C    31.4656  -20.0696
            35  C8y C    32.8633  -20.0755
            36  C8y C    33.5067  -18.8330
            37  C8y C    32.7311  -17.6215
            38  C8x C    31.3334  -17.6157
            39  O2a O    33.4050  -16.3959
            40  O2a O    34.9122  -18.8386
            41  O2a O    33.5944  -21.2833
            42  C1a C    34.9830  -21.2544
            43  C1a C    35.5640  -17.5100
            44  C1a C    34.7732  -16.3668
BOND        49
            1    21  16 1
            2     6  10 1
            3    11  22 1
            4     9  11 1
            5    18  23 1 #Up
            6     5   7 1
            7    20  24 1 #Up
            8     8  12 1
            9    23  25 2
            10   10  11 2
            11   23  26 1
            12   24  27 1
            13    1   2 1
            14    1   3 2
            15    1   4 1
            16   19  28 1 #Down
            17   12  13 1
            18   28  29 1
            19   13  14 1
            20   14  17 1
            21   16  15 1
            22   15  12 1
            23   26  30 1
            24    2   5 1
            25    2   6 2
            26    3   7 1
            27    3  13 1
            28    4   8 1
            29    5   9 2
            30   16  17 1
            31   17  18 1
            32   18  19 1
            33   19  20 1
            34   20  21 1
            35   22  31 1
            36   27  32 1
            37   27  33 2
            38   32  34 2
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   32  38 1
            44   37  39 1
            45   36  40 1
            46   35  41 1
            47   41  42 1
            48   40  43 1
            49   39  44 1


entry: C06540
name: --- - Rescinnamine
formula: C35H42N2O9
kcf:
ATOM        46
            1   C8y C    19.0369  -18.0842
            2   C8y C    17.6804  -18.5056
            3   C8y C    19.8619  -19.2360
            4   C1x C    19.6067  -16.7949
            5   C8y C    17.6835  -19.9252
            6   C8x C    16.4545  -17.8029
            7   N4x N    19.0173  -20.3760
            8   C1x C    21.0192  -16.7928
            9   C8x C    16.4618  -20.6337
            10  C8x C    15.2365  -18.5161
            11  C8y C    15.2406  -19.9274
            12  N1y N    21.8491  -17.8709
            13  C1y C    21.2567  -19.2248
            14  C1x C    22.0723  -20.3094
            15  C1x C    23.2569  -17.8828
            16  C1y C    24.0725  -18.8263
            17  C1y C    23.4804  -20.3170
            18  C1y C    24.2924  -21.2579
            19  C1y C    25.6962  -21.2720
            20  C1y C    26.2881  -19.8517
            21  C1x C    25.4764  -18.8402
            22  O2a O    14.0232  -20.6320
            23  C7a C    23.7015  -22.5344
            24  O7a O    27.6891  -19.8660
            25  O7a O    22.3008  -22.5201
            26  O7a O    24.5117  -23.6844
            27  C7a C    28.2553  -18.4439
            28  O2a O    26.5062  -22.2809
            29  C1a C    27.9072  -22.2942
            30  C1a C    23.9210  -24.9608
            31  C1a C    12.8044  -19.9300
            32  C2b C    29.6544  -18.3796
            33  O7a O    27.4944  -17.3170
            34  C2b C    30.3665  -19.6954
            35  C8y C    31.7740  -19.7017
            36  C8x C    32.4544  -20.9617
            37  C8y C    33.8541  -20.8976
            38  C8y C    34.5591  -19.6882
            39  C8y C    33.8785  -18.4983
            40  C8x C    32.4788  -18.4924
            41  O2a O    34.5978  -22.1260
            42  C1a C    35.9732  -22.0972
            43  O2a O    35.9732  -19.6943
            44  C1a C    36.6898  -18.4659
            45  O2a O    34.5909  -17.2765
            46  C1a C    35.9734  -17.2826
BOND        51
            1    21  16 1
            2     6  10 1
            3    11  22 1
            4     9  11 1
            5    18  23 1 #Up
            6     5   7 1
            7    20  24 1 #Up
            8     8  12 1
            9    23  25 2
            10   10  11 2
            11   23  26 1
            12   24  27 1
            13    1   2 1
            14    1   3 2
            15    1   4 1
            16   19  28 1 #Down
            17   12  13 1
            18   28  29 1
            19   13  14 1
            20   14  17 1
            21   16  15 1
            22   15  12 1
            23   26  30 1
            24    2   5 1
            25    2   6 2
            26    3   7 1
            27    3  13 1
            28    4   8 1
            29    5   9 2
            30   16  17 1
            31   17  18 1
            32   18  19 1
            33   19  20 1
            34   20  21 1
            35   22  31 1
            36   27  32 1
            37   27  33 2
            38   32  34 2
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   35  40 1
            46   37  41 1
            47   41  42 1
            48   38  43 1
            49   43  44 1
            50   39  45 1
            51   45  46 1


entry: C06541
name: --- - Deserpidine
formula: C32H38N2O8
kcf:
ATOM        42
            1   C1y C    -2.2241    0.1448
            2   C8y C    -3.0414    0.0621
            3   N1y N    -1.8793    0.8931
            4   C1x C    -1.7483   -0.5276
            5   C8y C    -3.5207    0.7345
            6   N4x N    -3.5276   -0.6034
            7   C1x C    -1.0621    0.9690
            8   C1x C    -2.3586    1.5621
            9   C1y C    -0.9310   -0.4483
            10  C8y C    -4.3069    0.4828
            11  C1x C    -3.1793    1.4828
            12  C8y C    -4.3103   -0.3448
            13  C1y C    -0.5862    0.2966
            14  C1y C    -0.4621   -1.1172
            15  C8x C    -5.0207    0.8931
            16  C8x C    -5.0207   -0.7552
            17  C1x C     0.2310    0.3690
            18  C1y C     0.3552   -1.0448
            19  C7a C    -0.8069   -1.8655
            20  C8x C    -5.7379    0.4828
            21  C8x C    -5.7379   -0.3448
            22  C1y C     0.7000   -0.3034
            23  O2a O     0.8310   -1.7207
            24  O7a O    -0.3345   -2.5414
            25  O7a O    -1.6310   -1.9379
            26  O7a O     1.5241   -0.2310
            27  C1a C     0.4828   -2.4690
            28  C1a C    -0.6828   -3.2897
            29  C7a C     1.8724    0.5172
            30  C8y C     2.6931    0.5897
            31  O7a O     1.3966    1.1931
            32  C8x C     3.1655   -0.0828
            33  C8x C     3.0379    1.3414
            34  C8y C     3.9862   -0.0103
            35  C8y C     3.8621    1.4138
            36  C8y C     4.3345    0.7379
            37  O2a O     4.4621   -0.6862
            38  O2a O     4.2069    2.1621
            39  O2a O     5.1552    0.8103
            40  C1a C     5.2828   -0.6103
            41  C1a C     5.0310    2.2345
            42  C1a C     5.5035    1.5586
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   12  16 2
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   18  23 1 #Down
            23   19  24 1
            24   19  25 2
            25   22  26 1 #Up
            26   23  27 1
            27   24  28 1
            28   26  29 1
            29   29  30 1
            30   29  31 2
            31   30  32 2
            32   30  33 1
            33   32  34 1
            34   33  35 2
            35   34  36 2
            36   34  37 1
            37   35  38 1
            38   36  39 1
            39   37  40 1
            40   38  41 1
            41   39  42 1
            42    8  11 1
            43    9  13 1
            44   10  12 1
            45   18  22 1
            46   20  21 2
            47   35  36 1


entry: C06542
name: --- - Ajmaline
formula: C20H26N2O2
kcf:
ATOM        24
            1   C8x C    21.7700  -18.9700
            2   C8x C    21.7700  -20.3700
            3   C8x C    22.9824  -21.0700
            4   C8y C    24.1949  -20.3700
            5   C8y C    24.1949  -18.9700
            6   C8x C    22.9824  -18.2700
            7   N1y N    25.5264  -20.8026
            8   C1y C    26.3493  -19.6700
            9   C1z C    25.5264  -18.5374
            10  C1y C    27.7416  -19.5237
            11  N1y N    28.3110  -18.2447
            12  C1y C    27.4881  -17.1121
            13  C1x C    26.0958  -17.2584
            14  C1x C    29.0206  -20.0931
            15  C1y C    29.5900  -18.8141
            16  C1y C    30.9294  -18.5851
            17  C1y C    29.6505  -18.0157
            18  C1b C    32.3294  -18.5851
            19  C1y C    28.2829  -15.2381
            20  O1a O    30.9032  -17.3090
            21  C1y C    25.5264  -15.2474
            22  C1a C    25.5264  -22.2026
            23  O1a O    24.5530  -14.2771
            24  C1a C    33.0473  -19.8282
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1 #Down
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   11  17 1
            21   16  18 1 #Up
            22   12  19 1 #Up
            23   15  19 1 #Up
            24   17  20 1 #Down
            25    9  21 1
            26   21  19 1
            27    7  22 1
            28   21  23 1 #Down
            29   18  24 1


entry: C06543
name: --- - Solanidine
formula: C27H43NO
kcf:
ATOM        29
            1   C1x C    18.2518  -18.9445
            2   C1y C    18.2422  -20.5469
            3   C1x C    17.5534  -19.3348
            4   C1y C    17.5465  -20.1393
            5   C1x C    18.2422  -21.3480
            6   C1z C    16.8482  -20.5400
            7   C2x C    17.5397  -21.7493
            8   C2y C    16.8413  -21.3445
            9   C1x C    16.1566  -20.1359
            10  C1x C    16.1566  -21.7493
            11  C1x C    15.4547  -20.5400
            12  C1y C    15.4547  -21.3445
            13  O1a O    14.7556  -21.7493
            14  C1z C    18.9414  -19.3455
            15  C1y C    18.9337  -20.1497
            16  C1x C    20.3261  -20.1630
            17  C1y C    19.6434  -18.9507
            18  C1y C    20.3331  -19.3590
            19  C1y C    19.6375  -18.1542
            20  C1y C    21.0208  -18.1708
            21  N1y N    21.0248  -18.9664
            22  C1x C    21.7119  -19.3586
            23  C1y C    22.3949  -18.9594
            24  C1x C    22.3909  -18.1639
            25  C1x C    21.7039  -17.7717
            26  C1a C    16.8417  -19.7458
            27  C1a C    18.9333  -18.5500
            28  C1a C    19.0763  -17.5945
            29  C1a C    23.0864  -19.3518
BOND        34
            1    17  14 1
            2    15  16 1
            3    17  18 1
            4     1   3 1
            5     2   4 1
            6     2   5 1
            7    17  19 1
            8    18  21 1
            9    19  20 1
            10    4   6 1
            11    5   7 1
            12    6   8 1
            13    6   9 1
            14    8  10 1
            15    9  11 1
            16   20  21 1
            17   21  22 1
            18   22  23 1
            19   23  24 1
            20   24  25 1
            21   25  20 1
            22   10  12 1
            23    6  26 1 #Up
            24   12  13 1 #Up
            25    3   4 1
            26   14  27 1 #Up
            27    7   8 2
            28   19  28 1 #Down
            29   11  12 1
            30   14   1 1
            31   23  29 1 #Down
            32   15   2 1
            33   14  15 1
            34   16  18 1


entry: C06544
name: --- - Veratridine
formula: C36H51NO11
kcf:
ATOM        48
            1   C1z C     0.4621   -0.2586
            2   C1y C     0.9207   -0.8931
            3   C1z C    -0.3172   -0.3379
            4   C1x C     0.9207    0.3793
            5   O2x O    -0.9552   -1.7724
            6   C1z C     1.6690   -0.6483
            7   C1x C     0.6034   -1.6069
            8   C1y C    -0.6414   -1.0586
            9   C1x C    -0.7828    0.2966
            10  C1a C    -0.0034    0.3793
            11  C1z C     1.6690    0.1310
            12  C1z C    -1.4138   -1.1379
            13  C1x C     2.3483   -1.0414
            14  O1a O     1.5862   -1.4310
            15  C1x C    -0.1793   -1.6931
            16  C1x C    -1.5621    0.2069
            17  C1y C     2.3483    0.5310
            18  O1a O     1.5862    0.9103
            19  C1y C    -1.8759   -0.5034
            20  O1a O    -1.7276   -1.8552
            21  C1y C     3.0207   -0.6483
            22  C1z C     3.0207    0.1310
            23  C1x C     2.3483    1.3035
            24  O7a O    -2.6586   -0.5828
            25  O1a O     3.9172   -1.3310
            26  C1z C     3.7000    0.5310
            27  O1a O     3.7138   -0.4759
            28  N1y N     3.0207    1.6965
            29  C7a C    -3.1172    0.0448
            30  C1y C     3.7000    1.3035
            31  C1a C     4.7724    1.0621
            32  O1a O     4.5276    0.0897
            33  C1x C     3.0207    2.4862
            34  C8y C    -3.8931   -0.0310
            35  O7a O    -2.8000    0.7621
            36  C1x C     4.3862    1.6965
            37  C1y C     3.7000    2.8690
            38  C8x C    -4.2207   -0.7483
            39  C8x C    -4.3586    0.6000
            40  C1x C     4.3862    2.4862
            41  C1a C     3.7000    3.6621
            42  C8y C    -4.9931   -0.8310
            43  C8x C    -5.1379    0.5241
            44  C8y C    -5.4552   -0.1931
            45  O2a O    -5.3103   -1.5414
            46  O2a O    -6.2345   -0.2793
            47  C1a C    -4.8552   -2.1828
            48  C1a C    -6.5552   -0.9966
BOND        55
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11   12   5 1 #Down
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   12  19 1
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   26  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 2
            39   36  40 1
            40   37  41 1
            41   38  42 2
            42   39  43 1
            43   42  44 1
            44   42  45 1
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48    6  11 1
            49    8  12 1
            50    8  15 1
            51   16  19 1
            52   21  22 1
            53   28  30 1
            54   37  40 1
            55   43  44 2


entry: C06545
name: --- - Conessine
formula: C24H40N2
kcf:
ATOM        26
            1   C1z C     1.3448    0.7483
            2   C1y C     1.3345   -0.0793
            3   C1y C     2.1310    0.9897
            4   C1x C     0.6345    1.1655
            5   C1x C     0.8724    1.4241
            6   C1y C     0.6207   -0.4793
            7   C1x C     2.1172   -0.3448
            8   C1x C     2.6103    0.3207
            9   C1y C     2.1448    1.8138
            10  C1x C    -0.0828    0.7621
            11  N1y N     1.3655    2.0828
            12  C1y C    -0.0897   -0.0621
            13  C1x C     0.6207   -1.3035
            14  C1a C     2.8207    2.2897
            15  C1a C     1.1241    2.8724
            16  C1z C    -0.8034   -0.4724
            17  C2x C    -0.0966   -1.7138
            18  C2y C    -0.8069   -1.2966
            19  C1x C    -1.5172   -0.0586
            20  C1a C    -0.8103    0.3517
            21  C1x C    -1.5172   -1.7103
            22  C1x C    -2.2310   -0.4724
            23  C1y C    -2.2310   -1.2966
            24  N1c N    -2.9483   -1.7103
            25  C1a C    -3.6621   -1.2966
            26  C1a C    -2.9517   -2.5345
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    9  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   18  21 1
            21   19  22 1
            22   21  23 1
            23   23  24 1 #Up
            24   24  25 1
            25   24  26 1
            26    7   8 1
            27    9  11 1
            28   10  12 1
            29   17  18 2
            30   22  23 1


entry: C06546
name: --- - Mescaline
formula: C11H17NO3
kcf:
ATOM        15
            1   C8y C     0.7621   -0.2207
            2   C8y C     0.0483   -0.6310
            3   C8y C     0.7621    0.6034
            4   O2a O     1.4759   -0.6310
            5   C8x C    -0.6690   -0.2207
            6   O2a O     0.0483   -1.4586
            7   C8x C     0.0483    1.0172
            8   O2a O     1.4759    1.0172
            9   C1a C     1.4759   -1.4586
            10  C8y C    -0.6690    0.6034
            11  C1a C    -0.6655   -1.8724
            12  C1a C     2.1897    0.6034
            13  C1b C    -1.3828    1.0172
            14  C1b C    -2.0966    0.6069
            15  N1a N    -2.8103    1.0172
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     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15    7  10 1


entry: C06547
name: --- - Ethylene
formula: C2H4
kcf:
ATOM        2
            1   C2a C    -0.4138    0.0000
            2   C2a C     0.4138    0.0000
BOND        1
            1     1   2 2


entry: C06548
name: --- - Ethylene oxide
formula: C2H4O
kcf:
ATOM        3
            1   C1x C    30.5947  -16.2232
            2   C1x C    31.9912  -16.2232
            3   O2x O    31.2842  -15.0078
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   3 1


entry: C06550
name: --- - Arsonoacetate
formula: C2H5AsO5
kcf:
ATOM        8
            1   Z   As   -0.7862   -0.2138
            2   C1b C     0.2897   -0.2103
            3   O1a O    -1.6655   -0.2103
            4   O1a O    -0.7862   -1.0035
            5   O0  O    -0.7862    0.6103
            6   C6a C     1.0069    0.2034
            7   O6a O     1.7207   -0.2103
            8   O6a O     1.0069    1.0276
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2


entry: C06551
name: --- - Atrazine
formula: C8H14ClN5
kcf:
ATOM        14
            1   C8y C     0.5621   -0.2655
            2   N5x N    -0.1517   -0.6793
            3   N5x N     0.5621    0.5586
            4   N1b N     1.2759   -0.6759
            5   C8y C    -0.8690   -0.2655
            6   C8y C    -0.1517    0.9724
            7   C1c C     1.9897   -0.2655
            8   N5x N    -0.8690    0.5586
            9   N1b N    -1.5828   -0.6793
            10  X   Cl   -0.1517    1.7966
            11  C1a C     2.7034   -0.6759
            12  C1a C     1.9897    0.5621
            13  C1b C    -2.2966   -0.2655
            14  C1a C    -3.0103   -0.6793
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13   13  14 1
            14    6   8 1


entry: C06552
name: --- - Hydroxyatrazine - 4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine
formula: C8H15N5O
kcf:
ATOM        14
            1   C8y C     0.5621   -0.2655
            2   N5x N    -0.1517   -0.6793
            3   N5x N     0.5621    0.5586
            4   N1b N     1.2759   -0.6759
            5   C8y C    -0.8690   -0.2655
            6   C8y C    -0.1517    0.9724
            7   C1c C     1.9897   -0.2655
            8   N5x N    -0.8690    0.5586
            9   N1b N    -1.5828   -0.6793
            10  O1a O    -0.1517    1.7966
            11  C1a C     2.7034   -0.6759
            12  C1a C     1.9897    0.5621
            13  C1b C    -2.2966   -0.2655
            14  C1a C    -3.0103   -0.6793
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13   13  14 1
            14    6   8 1


entry: C06553
name: --- - N-Isopropylammelide
formula: C6H10N4O2
kcf:
ATOM        12
            1   C8y C    -0.1207   -0.3448
            2   N5x N    -0.1207    0.4828
            3   N5x N     0.5966   -0.7552
            4   N1b N    -0.8345   -0.7552
            5   C8y C     0.5966    0.8931
            6   C8y C     1.3103   -0.3448
            7   C1c C    -1.5483   -0.3448
            8   N5x N     1.3103    0.4828
            9   O1a O     0.5966    1.7207
            10  O1a O     2.0241   -0.7552
            11  C1a C    -2.2621   -0.7586
            12  C1a C    -1.5483    0.4793
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    6   8 1


entry: C06554
name: --- - Cyanuric acid
formula: C3H3N3O3
kcf:
ATOM        9
            1   C8y C    -0.7138   -0.4138
            2   N5x N    -0.7138    0.4138
            3   N5x N     0.0000   -0.8241
            4   O1a O    -1.4276   -0.8241
            5   C8y C     0.0000    0.8241
            6   C8y C     0.7138   -0.4138
            7   N5x N     0.7138    0.4138
            8   O1a O     0.0034    1.6483
            9   O1a O     1.4276   -0.8241
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     5   8 1
            8     6   9 1
            9     6   7 1


entry: C06555
name: --- - Biuret
formula: C2H5N3O2
kcf:
ATOM        7
            1   C5a C    -0.7138   -0.0586
            2   N1b N     0.0034   -0.4724
            3   N1a N    -0.7138    0.7655
            4   O5a O    -1.4276   -0.4724
            5   C5a C     0.7138   -0.0586
            6   N1a N     0.7138    0.7655
            7   O5a O     1.4276   -0.4724
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 2


entry: C06556
name: --- - Deisopropylatrazine
formula: C5H8ClN5
kcf:
ATOM        11
            1   C8y C    -0.2586   -0.3000
            2   N5x N     0.4552   -0.7138
            3   N5x N    -0.2586    0.5241
            4   N1b N    -0.9759   -0.7138
            5   C8y C     1.1690   -0.3000
            6   C8y C     0.4552    0.9379
            7   C1b C    -1.6897   -0.3000
            8   N5x N     1.1690    0.5241
            9   N1a N     1.8828   -0.7103
            10  X   Cl    0.4586    1.7621
            11  C1a C    -2.4035   -0.7138
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    6   8 2


entry: C06557
name: --- - Deisopropylhydroxyatrazine
formula: C5H9N5O
kcf:
ATOM        11
            1   C8y C     0.2586   -0.3000
            2   N5x N    -0.4517   -0.7138
            3   N5x N     0.2586    0.5241
            4   N1b N     0.9724   -0.7138
            5   C8y C    -1.1690   -0.3000
            6   C8y C    -0.4517    0.9379
            7   C1b C     1.6862   -0.3000
            8   N5x N    -1.1690    0.5241
            9   N1a N    -1.8828   -0.7138
            10  O1a O    -0.4517    1.7621
            11  C1a C     2.4035   -0.7103
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    6   8 1


entry: C06558
name: --- - 2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine
formula: C5H8N4O2
kcf:
ATOM        11
            1   C8y C     0.2586   -0.3000
            2   N5x N    -0.4517   -0.7138
            3   N5x N     0.2586    0.5241
            4   N1b N     0.9724   -0.7138
            5   C8y C    -1.1690   -0.3000
            6   C8y C    -0.4517    0.9379
            7   C1b C     1.6862   -0.3000
            8   N5x N    -1.1690    0.5241
            9   O1a O    -1.8828   -0.7138
            10  O1a O    -0.4517    1.7621
            11  C1a C     2.4035   -0.7103
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    6   8 1


entry: C06559
name: --- - Deethylatrazine
formula: C6H10ClN5
kcf:
ATOM        12
            1   C8y C     0.1172   -0.3448
            2   N5x N    -0.5931   -0.7552
            3   N5x N     0.1172    0.4793
            4   N1b N     0.8345   -0.7552
            5   C8y C    -1.3103   -0.3448
            6   C8y C    -0.5931    0.8931
            7   C1c C     1.5483   -0.3414
            8   N5x N    -1.3103    0.4793
            9   N1a N    -2.0241   -0.7586
            10  X   Cl   -0.5931    1.7172
            11  C1a C     2.2621   -0.7552
            12  C1a C     1.5448    0.4828
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    6   8 1


entry: C06560
name: --- - Deisopropyldeethylatrazine
formula: C3H4ClN5
kcf:
ATOM        9
            1   C8y C    -0.7138   -0.4138
            2   N5x N     0.0000   -0.8241
            3   N5x N    -0.7138    0.4138
            4   N1a N    -1.4276   -0.8241
            5   C8y C     0.7138   -0.4138
            6   C8y C     0.0000    0.8241
            7   N5x N     0.7138    0.4138
            8   N1a N     1.4276   -0.8241
            9   X   Cl    0.0034    1.6483
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6   7 2


entry: C06561
name: --- - Isosalipurpol - Naringenin chalcone - 2'4'6'4-Tetrahydroxychalcone
formula: C15H12O5
kcf:
ATOM        20
            1   C8y C    -0.9724   -0.7586
            2   C5a C    -0.2552   -1.1793
            3   C8y C    -1.6862   -1.1759
            4   C8y C    -0.9690    0.0690
            5   C2b C     0.4621   -0.7655
            6   O5a O    -0.2586   -2.0035
            7   C8x C    -2.4069   -0.7586
            8   O1a O    -1.6828   -2.0000
            9   C8x C    -1.6862    0.4828
            10  O1a O    -0.2483    0.4793
            11  C2b C     0.4655    0.0621
            12  C8y C    -2.4069    0.0690
            13  C8y C     1.1862    0.4724
            14  O1a O    -3.1207    0.4828
            15  C8x C     1.9000    0.0552
            16  C8x C     1.1862    1.3000
            17  C8x C     2.6207    0.4655
            18  C8x C     1.9069    1.7138
            19  C8y C     2.6241    1.2931
            20  O1a O     3.3414    1.7035
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    9  12 2
            21   18  19 1


entry: C06562
formula: C15H14O6
name:
--- 
- (+)-Catechin
- D-Catechin
- Cyanidanol
- (2R-trans)- 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol
- (2R,3S)-Catechin
- (2R,3S)-(+)-Catechin
- Cianidanol

kcf:
ATOM        21
            1   C1y C    21.5886  -15.5690
            2   C8y C    22.8063  -14.8698
            3   O2x O    20.3767  -14.8581
            4   C1y C    21.5826  -16.9673
            5   C8x C    22.8063  -13.4714
            6   C8x C    24.0181  -15.5806
            7   C8y C    19.1590  -15.5573
            8   C1x C    20.3651  -17.6606
            9   O1a O    22.7887  -17.6723
            10  C8y C    24.0241  -12.7722
            11  C8x C    25.2359  -14.8814
            12  C8y C    19.1531  -16.9614
            13  C8x C    17.9529  -14.8524
            14  C8y C    25.2359  -13.4773
            15  O1a O    24.0241  -11.3798
            16  C8y C    17.9529  -17.6549
            17  C8y C    16.7409  -15.5573
            18  O1a O    26.4479  -12.7839
            19  C8x C    16.7409  -16.9614
            20  O1a O    17.9529  -19.0532
            21  O1a O    15.5291  -14.8640
BOND        23
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   10  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21    8  12 1
            22   11  14 2
            23   17  19 2


entry: C06563
name: --- - Genistein - 5,7,4'-Trihydroxyisoflavone
formula: C15H10O5
kcf:
ATOM        20
            1   C8y C    -0.9586    1.0172
            2   C8y C    -0.9621    0.1897
            3   O2x O    -0.2448    1.4241
            4   C8x C    -1.6724    1.4276
            5   C8y C    -0.2517   -0.2241
            6   C8y C    -1.6724   -0.2207
            7   C8x C     0.4690    1.0103
            8   C8y C    -2.3897    1.0172
            9   C8y C     0.4655    0.1862
            10  O5x O    -0.2552   -1.0483
            11  C8x C    -2.3897    0.1897
            12  O1a O    -1.6690   -1.0448
            13  O1a O    -3.1034    1.4276
            14  C8y C     1.1793   -0.2310
            15  C8x C     1.1690   -1.0552
            16  C8x C     1.8897    0.1793
            17  C8x C     1.8828   -1.4690
            18  C8x C     2.6034   -0.2345
            19  C8y C     2.6000   -1.0621
            20  O1a O     3.3103   -1.4759
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7   9 2
            21    8  11 1
            22   18  19 1


entry: C06564
name: --- - Penicillin N
formula: C14H21N3O6S
kcf:
ATOM        24
            1   N1y N     1.4483   -0.3310
            2   C1y C     1.4483    0.4621
            3   C1y C     2.8276   -0.3379
            4   C5x C     0.6552   -0.3345
            5   C1y C     0.6552    0.4586
            6   S2x S     2.1345    0.8621
            7   C1z C     2.8310    0.4586
            8   C6a C     3.4000   -0.9103
            9   O5x O     0.0828   -0.8931
            10  N1b N    -0.1448    0.4655
            11  C1a C     3.5931    0.2552
            12  C1a C     3.3828    1.0276
            13  O6a O     3.1897   -1.7000
            14  O6a O     4.2172   -0.9103
            15  C5a C    -0.8517    0.0621
            16  C1b C    -1.5621    0.4690
            17  O5a O    -0.8586   -0.7552
            18  C1b C    -2.2655    0.0621
            19  C1b C    -2.9690    0.4690
            20  C1c C    -3.6793    0.0621
            21  C6a C    -4.3828    0.4690
            22  N1a N    -3.6828   -0.7552
            23  O6a O    -5.0862    0.0621
            24  O6a O    -4.3862    1.2862
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Up
            22   21  23 1
            23   21  24 2
            24    4   5 1
            25    6   7 1


entry: C06565
name: --- - Deacetoxycephalosporin C - DAOC
formula: C14H19N3O6S
kcf:
ATOM        24
            1   C1y C     1.7241    0.6690
            2   N1y N     1.7241   -0.1517
            3   C1y C     0.9034    0.6655
            4   S2x S     2.4345    1.0793
            5   C5x C     0.9034   -0.1552
            6   C2y C     2.4310   -0.5621
            7   N1b N     0.0724    0.6724
            8   C1x C     3.1414    0.6655
            9   O5x O     0.1655   -0.5690
            10  C2y C     3.1414   -0.1552
            11  C6a C     2.4276   -1.4069
            12  C5a C    -0.6379    0.2655
            13  C1a C     3.8724   -0.5724
            14  O6a O     1.6897   -1.8276
            15  O6a O     3.1586   -1.8310
            16  C1b C    -1.3517    0.6759
            17  O5a O    -0.6414   -0.5621
            18  C1b C    -2.0655    0.2655
            19  C1b C    -2.7759    0.6759
            20  C1c C    -3.4897    0.2655
            21  C6a C    -4.2069    0.6759
            22  N1a N    -3.4931   -0.5621
            23  O6a O    -4.9207    0.2690
            24  O6a O    -4.2103    1.5035
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Up
            22   21  23 1
            23   21  24 2
            24    3   5 1
            25    8  10 1


entry: C06566
name: --- - Cephamycin C
formula: C16H22N4O9S
kcf:
ATOM        30
            1   C1y C     0.9793    0.6276
            2   C1z C     0.1552    0.6276
            3   N1y N     0.9759   -0.1931
            4   S2x S     1.6862    1.0379
            5   C5x C     0.1552   -0.1966
            6   N1b N    -0.6724    0.6276
            7   O2a O     0.1483    1.4517
            8   C2y C     1.6862   -0.6000
            9   C1x C     2.3966    0.6276
            10  O5x O    -0.5828   -0.6103
            11  C5a C    -1.3862    0.2172
            12  C1a C    -0.4448    2.0414
            13  C2y C     2.3966   -0.1931
            14  C6a C     1.6793   -1.4483
            15  C1b C    -2.1000    0.6276
            16  O5a O    -1.3862   -0.6103
            17  C1b C     3.1276   -0.6138
            18  O6a O     0.9448   -1.8690
            19  O6a O     2.4103   -1.8724
            20  C1b C    -2.8103    0.2172
            21  O7a O     3.8379   -0.1966
            22  C1b C    -3.5241    0.6276
            23  C7a C     4.5517   -0.6103
            24  C1c C    -4.2345    0.2172
            25  N1a N     5.2655   -0.1931
            26  O7a O     4.5483   -1.4345
            27  C6a C    -4.9483    0.6276
            28  N1a N    -4.2414   -0.6103
            29  O6a O    -5.6621    0.2172
            30  O6a O    -4.9517    1.4517
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    8  14 1
            14   11  15 1
            15   11  16 2
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   17  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   24  28 1 #Up
            28   27  29 1
            29   27  30 2
            30    3   5 1
            31    9  13 1


entry: C06567
name: --- - Penicilloic acid
formula: C8H13N2O4SR
kcf:
ATOM        16
            1   C1y C    -0.4241    0.5207
            2   N1x N    -0.4241   -0.2586
            3   C1c C    -1.2103    0.5207
            4   S2x S     0.2483    0.9172
            5   C1y C     0.9310   -0.2621
            6   C6a C    -1.2138   -0.2931
            7   N1b N    -1.9966    0.5276
            8   C1z C     0.9345    0.5207
            9   C6a C     1.5069   -0.8448
            10  O6a O    -0.5103   -0.7103
            11  O6a O    -1.9276   -0.6966
            12  R   R    -2.6759    0.9172
            13  C1a C     1.6828    0.3241
            14  C1a C     1.4828    1.0793
            15  O6a O     1.2931   -1.6310
            16  O6a O     2.2966   -0.6345
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16    5   8 1


entry: C06568
name: --- - O-Carbamoyl-deacetylcephalosporin C
formula: C15H20N4O8S
kcf:
ATOM        28
            1   N1y N     0.9655   -0.3069
            2   C1y C     0.9690    0.5138
            3   C2y C     1.6759   -0.7138
            4   C5x C     0.1483   -0.3103
            5   C1y C     0.1448    0.5138
            6   S2x S     1.6793    0.9276
            7   C2y C     2.3862   -0.3069
            8   C6a C     1.6724   -1.5586
            9   O5x O    -0.5897   -0.7207
            10  N1b N    -0.6828    0.5207
            11  C1x C     2.3862    0.5138
            12  C1b C     3.1172   -0.7276
            13  O6a O     0.9345   -1.9793
            14  O6a O     2.4000   -1.9862
            15  C5a C    -1.4000    0.9310
            16  O7a O     3.8310   -0.3103
            17  C1b C    -2.1138    0.5207
            18  O5a O    -1.4034    1.7552
            19  C7a C     4.5448   -0.7172
            20  C1b C    -2.8241    0.9310
            21  N1a N     5.2586   -0.3000
            22  O7a O     4.5517   -1.5448
            23  C1b C    -3.5379    0.5207
            24  C1c C    -4.2483    0.9310
            25  C6a C    -4.9621    0.5207
            26  N1a N    -4.2552    1.7552
            27  O6a O    -5.6793    0.9310
            28  O6a O    -4.9621   -0.3069
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28    4   5 1
            29    7  11 1


entry: C06569
name: --- - 7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C
formula: C15H20N4O9S
kcf:
ATOM        29
            1   C1y C     0.9621    0.4690
            2   N1y N     0.9621   -0.3517
            3   C1z C     0.1414    0.4690
            4   S2x S     1.6724    0.8793
            5   C2y C     1.6724   -0.7621
            6   C5x C     0.1414   -0.3552
            7   N1b N    -0.6862    0.4724
            8   O1a O     0.1345    1.2931
            9   C1x C     2.3828    0.4655
            10  C2y C     2.3793   -0.3552
            11  C6a C     1.6655   -1.6069
            12  O5x O    -0.5966   -0.7690
            13  C5a C    -1.4034    0.8862
            14  C1b C     3.1138   -0.7724
            15  O6a O     0.9276   -2.0276
            16  O6a O     2.3966   -2.0310
            17  C1b C    -2.1172    0.4724
            18  O5a O    -1.4103    1.7103
            19  O7a O     3.8241   -0.3552
            20  C1b C    -2.8310    0.8862
            21  C7a C     4.5414   -0.7655
            22  C1b C    -3.5414    0.4724
            23  N1a N     5.2552   -0.3483
            24  O7a O     4.5448   -1.5897
            25  C1c C    -4.2552    0.8862
            26  C6a C    -4.9655    0.4724
            27  N1a N    -4.2586    1.7103
            28  O6a O    -5.6828    0.8862
            29  O6a O    -4.9655   -0.3517
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   17  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1 #Down
            27   26  28 1
            28   26  29 2
            29    3   6 1
            30    9  10 1


entry: C06570
name: --- - Tetracycline
formula: C22H24N2O8
kcf:
ATOM        32
            1   C1y C    26.1816  -17.5899
            2   C1z C    26.1641  -18.9900
            3   C1x C    24.9807  -16.8809
            4   C1y C    27.4061  -16.9103
            5   C2y C    24.9515  -19.6756
            6   C5x C    27.3652  -19.7048
            7   O1a O    26.1465  -20.3845
            8   C1y C    23.7621  -17.5665
            9   C2y C    28.6013  -17.6251
            10  N1c N    27.4236  -15.5100
            11  C2y C    23.7504  -18.9666
            12  O1a O    24.9455  -21.0816
            13  C2y C    28.6538  -19.0252
            14  O5x O    27.3418  -21.1050
            15  C1z C    22.5493  -16.8634
            16  O1a O    29.8258  -16.9455
            17  C1a C    28.6481  -14.8247
            18  C1a C    26.2226  -14.7894
            19  C5x C    22.5376  -19.6639
            20  C5a C    29.7847  -19.7401
            21  C8y C    21.3366  -17.5605
            22  C1a C    22.5551  -15.4632
            23  C8y C    21.3306  -18.9608
            24  O5x O    22.5376  -21.0700
            25  N1a N    31.0092  -19.0605
            26  O5a O    29.7672  -21.1461
            27  C8x C    20.1239  -16.8575
            28  C8y C    20.1239  -19.6639
            29  C8x C    18.9053  -17.5605
            30  C8x C    18.9053  -18.9608
            31  O1a O    20.1296  -21.0641
            32  O1a O    21.3365  -16.1632
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 2
            27   23  28 2
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31    8  11 1
            32    9  13 2
            33   21  23 1
            34   29  30 2
            35   15  32 1 #Up


entry: C06571
name: --- - Chlortetracycline
formula: C22H23ClN2O8
kcf:
ATOM        33
            1   C8x C    18.3490  -15.6542
            2   C8x C    18.3490  -17.0419
            3   C8y C    19.5507  -17.7357
            4   C8y C    20.7525  -17.0419
            5   C8y C    20.7525  -15.6542
            6   C8y C    19.5507  -14.9604
            7   C5x C    21.9543  -17.7357
            8   C2y C    23.1560  -17.0419
            9   C1y C    23.1560  -15.6542
            10  C1z C    21.9543  -14.9604
            11  C2y C    24.3578  -17.7357
            12  C1z C    25.5595  -17.0419
            13  C1y C    25.5595  -15.6542
            14  C1x C    24.3578  -14.9604
            15  C5x C    26.7613  -17.7357
            16  C2y C    27.9631  -17.0419
            17  C2y C    27.9631  -15.6542
            18  C1y C    26.7613  -14.9604
            19  X   Cl   19.5507  -13.5729
            20  O1a O    19.5507  -19.1232
            21  O5x O    21.9543  -19.1234
            22  O1a O    24.3578  -19.1231
            23  O5x O    26.7613  -19.1233
            24  C5a C    29.1873  -17.7490
            25  O1a O    29.1873  -14.9471
            26  N1a N    30.3840  -17.0583
            27  O5a O    29.1869  -19.1233
            28  O1a O    20.7525  -14.2665
            29  C1a C    21.9543  -13.0870
            30  N1c N    26.7613  -13.5728
            31  O1a O    25.5595  -18.4295
            32  C1a C    25.5468  -12.8715
            33  C1a C    27.9504  -12.8862
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22    6  19 1
            23    3  20 1
            24    7  21 2
            25   11  22 1
            26   15  23 2
            27   16  24 1
            28   17  25 1
            29   24  26 1
            30   24  27 2
            31   10  28 1 #Up
            32   10  29 1 #Down
            33   18  30 1 #Down
            34   12  31 1 #Down
            35   30  32 1
            36   30  33 1


entry: C06572
name: --- - Nystatin
formula: C47H75NO17
kcf:
ATOM        65
            1   C1y C    34.7629  -15.2796
            2   O2a O    34.7629  -16.6820
            3   C1y C    33.5512  -14.5784
            4   O2x O    35.9745  -14.5784
            5   C1y C    33.5512  -17.3830
            6   C1y C    33.5443  -13.1762
            7   O1a O    32.3326  -15.2865
            8   C1y C    35.9745  -13.1762
            9   C1x C    33.5512  -18.7853
            10  C2x C    32.3871  -16.7090
            11  C1y C    34.7629  -12.4750
            12  N1a N    32.3326  -12.4819
            13  C1a C    37.1862  -12.4750
            14  C1y C    34.7696  -19.4863
            15  C2x C    31.1754  -17.4171
            16  O1a O    34.7629  -11.0728
            17  C1y C    34.7696  -20.8887
            18  O1a O    35.9813  -18.7853
            19  C2x C    29.9570  -16.7159
            20  C1y C    33.5579  -21.5899
            21  C6a C    35.9813  -21.5830
            22  C2x C    28.7453  -17.4171
            23  C1x C    32.3462  -20.8954
            24  O1a O    33.5648  -22.9854
            25  O6a O    35.9882  -22.9854
            26  O6a O    37.1999  -20.8818
            27  C2x C    27.5336  -16.7159
            28  C5x C    31.1414  -21.5966
            29  C2x C    26.3152  -17.4171
            30  C1x C    29.9297  -20.9024
            31  O5x O    31.1414  -22.9990
            32  C2x C    25.1035  -16.7226
            33  C1y C    28.7180  -21.6035
            34  C2x C    23.8918  -17.4238
            35  C1y C    27.5063  -20.9091
            36  O1a O    28.7180  -23.0057
            37  C1x C    22.6732  -16.7226
            38  C1x C    26.2947  -21.6103
            39  O1a O    27.5063  -19.5069
            40  C1x C    21.4615  -17.4238
            41  C1x C    25.0830  -20.9160
            42  C2x C    20.2500  -16.7226
            43  C1y C    23.8713  -21.6172
            44  C2x C    19.0314  -17.4307
            45  C1x C    22.6665  -20.9227
            46  O1a O    23.8782  -23.0194
            47  C2x C    17.8197  -16.7295
            48  C1y C    21.4548  -21.6239
            49  C2x C    16.6080  -17.4307
            50  C1x C    20.2431  -20.9296
            51  O1a O    21.4548  -23.0263
            52  C1y C    15.3896  -16.7295
            53  C1y C    19.0314  -21.6308
            54  C1y C    14.1780  -17.4374
            55  C1a C    15.3896  -15.3272
            56  C1x C    17.8197  -20.9363
            57  O1a O    19.0383  -23.0330
            58  C1y C    14.1780  -18.8329
            59  O1a O    12.9663  -16.7363
            60  C7x C    16.6080  -21.6375
            61  C1y C    15.3964  -19.5341
            62  C1a C    12.9663  -19.5408
            63  O7x O    15.3964  -20.9363
            64  O7x O    16.6150  -23.0397
            65  C1a C    16.6080  -18.8329
BOND        66
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    8  13 1 #Up
            13    9  14 1
            14   10  15 2
            15   11  16 1 #Down
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 2
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   23  28 1
            28   27  29 2
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   30  33 1
            33   32  34 2
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   35  38 1
            38   35  39 1
            39   37  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43   42  44 2
            44   43  45 1
            45   43  46 1
            46   44  47 1
            47   45  48 1
            48   47  49 2
            49   48  50 1
            50   48  51 1
            51   49  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 1
            57   54  58 1
            58   54  59 1
            59   56  60 1
            60   58  61 1
            61   58  62 1
            62   60  63 1
            63   60  64 2
            64   61  65 1
            65    8  11 1
            66   61  63 1


entry: C06573
name: --- - Amphotericin B
formula: C47H73NO17
kcf:
ATOM        65
            1   C1y C    29.7211  -15.6126
            2   C1y C    30.9385  -14.9057
            3   O2x O    28.4992  -14.9115
            4   C1x C    29.7211  -17.0089
            5   C1y C    30.9385  -13.5094
            6   C6a C    32.1544  -15.6068
            7   C1z C    28.4992  -13.5094
            8   C1y C    28.5109  -17.7100
            9   C1x C    29.7211  -12.8083
            10  O1a O    32.1485  -12.8025
            11  O6a O    32.1544  -17.0089
            12  O6a O    33.3646  -14.9057
            13  C1x C    27.2948  -12.8142
            14  O1a O    28.4933  -12.1071
            15  O2a O    28.5167  -19.1121
            16  C2x C    27.3065  -17.0206
            17  C1y C    26.0845  -13.5151
            18  C1y C    27.3065  -19.8191
            19  C2x C    26.0962  -17.7158
            20  C1x C    24.8674  -12.8200
            21  O1a O    26.0845  -14.9174
            22  C1y C    27.3124  -21.2282
            23  O2x O    26.0962  -19.1181
            24  C2x C    24.8860  -17.0335
            25  C1y C    23.6572  -13.5211
            26  C1y C    26.1022  -21.9295
            27  O1a O    28.5297  -21.9164
            28  C1y C    24.8860  -19.8191
            29  C2x C    23.6689  -17.7346
            30  C1y C    22.4471  -12.8259
            31  O1a O    23.6631  -14.9232
            32  C1y C    24.8860  -21.2282
            33  N1a N    26.1022  -23.3314
            34  C1a C    23.6631  -19.1308
            35  C2x C    22.4587  -17.0393
            36  C1x C    21.2427  -13.5339
            37  O1a O    22.4471  -11.4236
            38  O1a O    23.6689  -21.9352
            39  C2x C    21.2544  -17.7405
            40  C1x C    20.0253  -12.8386
            41  C2x C    20.0442  -17.0452
            42  C1y C    18.8151  -13.5399
            43  C2x C    18.8268  -17.7463
            44  C1x C    17.6049  -12.8446
            45  O1a O    18.8151  -14.9418
            46  C2x C    17.6166  -17.0510
            47  C1y C    16.3947  -13.5456
            48  C2x C    16.4064  -17.7522
            49  C1x C    15.1833  -12.8503
            50  O1a O    16.4006  -14.9478
            51  C2x C    15.2021  -17.0568
            52  C7x C    13.9731  -13.5516
            53  C2x C    13.9789  -17.7580
            54  O7x O    12.7629  -12.8563
            55  O7x O    13.9731  -14.9535
            56  C2x C    12.7688  -17.0627
            57  C1y C    11.5527  -13.5573
            58  C2x C    11.5586  -17.7639
            59  C1y C    11.5527  -14.9595
            60  C1a C    10.3355  -12.8563
            61  C1y C    10.3355  -17.0627
            62  C1y C    10.3355  -15.6607
            63  C1a C    12.7688  -15.6607
            64  C1a C     9.1336  -17.7639
            65  O1a O     9.1336  -14.9595
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1 #Up
            15    8  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   20  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   23  28 1
            28   24  29 2
            29   25  30 1
            30   25  31 1 #Up
            31   26  32 1
            32   26  33 1 #Up
            33   28  34 1 #Up
            34   29  35 1
            35   30  36 1
            36   30  37 1 #Up
            37   32  38 1 #Down
            38   35  39 2
            39   36  40 1
            40   39  41 1
            41   40  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 1 #Up
            45   43  46 1
            46   44  47 1
            47   46  48 2
            48   47  49 1
            49   47  50 1 #Up
            50   48  51 1
            51   49  52 1
            52   51  53 2
            53   52  54 1
            54   52  55 2
            55   53  56 1
            56   54  57 1
            57   56  58 2
            58   57  59 1
            59   57  60 1 #Down
            60   58  61 1
            61   59  62 1
            62   59  63 1 #Down
            63   61  64 1 #Down
            64   62  65 1 #Up
            65    7   9 1
            66   28  32 1
            67   61  62 1


entry: C06574
name: --- - Ampicillin - Anhydrous ampicillin
formula: C16H19N3O4S
kcf:
ATOM        24
            1   C1y C    25.3227  -14.8703
            2   C5x C    25.3227  -16.2752
            3   N1y N    26.7275  -16.2752
            4   C1y C    26.7275  -14.8703
            5   C1y C    28.0620  -16.6965
            6   C1z C    28.9047  -15.5726
            7   S2x S    28.0620  -14.4488
            8   C1a C    29.8882  -16.5560
            9   C1a C    29.8882  -14.5893
            10  C6a C    28.5536  -18.0310
            11  O6a O    29.9583  -18.0310
            12  O6a O    27.7107  -19.1548
            13  N1b N    24.1286  -14.1679
            14  C5a C    22.9346  -14.8703
            15  O5x O    24.1286  -16.9775
            16  O5a O    22.9346  -16.2752
            17  C1c C    21.7151  -14.1728
            18  C8y C    20.5228  -14.8680
            19  N1a N    21.7151  -12.7716
            20  C8x C    19.3092  -14.1674
            21  C8x C    18.0958  -14.8680
            22  C8x C    18.0958  -16.2693
            23  C8x C    19.3092  -16.9699
            24  C8x C    20.5228  -16.2693
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1


entry: C06575
name: --- - p-Cymene
formula: C10H14
kcf:
ATOM        10
            1   C8y C     0.0000   -0.4172
            2   C1c C     0.0000   -1.2448
            3   C8x C    -0.7207    0.0000
            4   C8x C     0.7172    0.0000
            5   C1a C    -0.7172   -1.6586
            6   C1a C     0.7207   -1.6552
            7   C8x C    -0.7207    0.8310
            8   C8x C     0.7172    0.8310
            9   C8y C     0.0000    1.2414
            10  C1a C     0.0000    2.0724
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2


entry: C06576
name: --- - p-Cumic alcohol
formula: C10H14O
kcf:
ATOM        11
            1   C8y C     0.0655   -0.6379
            2   C8x C    -0.6552   -0.2276
            3   C8x C     0.7828   -0.2276
            4   C1c C     0.0655   -1.4690
            5   C8x C    -0.6552    0.6034
            6   C8x C     0.7828    0.6034
            7   C1a C    -0.6517   -1.8862
            8   C1a C     0.7862   -1.8828
            9   C8y C     0.0655    1.0172
            10  C1b C     0.0655    1.8483
            11  O1a O    -0.6517    2.2621
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11    6   9 2


entry: C06577
name: --- - p-Cumic aldehyde - Cuminaldehyde
formula: C10H12O
kcf:
ATOM        11
            1   C8y C     0.0655   -0.6379
            2   C8x C    -0.6517   -0.2241
            3   C8x C     0.7759   -0.2241
            4   C1c C     0.0655   -1.4621
            5   C8x C    -0.6517    0.6000
            6   C8x C     0.7759    0.6000
            7   C1a C    -0.6483   -1.8759
            8   C1a C     0.7828   -1.8759
            9   C8y C     0.0655    1.0138
            10  C4a C     0.0655    1.8379
            11  O4a O    -0.6483    2.2517
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 2
            11    6   9 2


entry: C06578
name: --- - p-Cumate
formula: C10H12O2
kcf:
ATOM        12
            1   C8y C     0.0000   -0.8241
            2   C1c C     0.0000   -1.6517
            3   C8x C    -0.7172   -0.4138
            4   C8x C     0.7103   -0.4138
            5   C1a C    -0.7138   -2.0621
            6   C1a C     0.7172   -2.0621
            7   C8x C    -0.7172    0.4138
            8   C8x C     0.7103    0.4138
            9   C8y C     0.0000    0.8241
            10  C6a C     0.0000    1.6517
            11  O6a O     0.7172    2.0621
            12  O6a O    -0.7138    2.0621
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    8   9 2


entry: C06579
formula: C10H14O4
name:
--- 
- cis-2,3-Dihydroxy-2,3-dihydro-p-cumate
- cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate

kcf:
ATOM        14
            1   C2y C    -0.2034   -0.8241
            2   C1y C     0.5069   -0.4138
            3   C2x C    -0.9207   -0.4138
            4   C1c C    -0.2034   -1.6517
            5   C1y C     0.5069    0.4138
            6   O1a O     1.2241   -0.8241
            7   C2x C    -0.9207    0.4138
            8   C1a C    -0.9172   -2.0621
            9   C1a C     0.5138   -2.0621
            10  C2y C    -0.2034    0.8241
            11  O1a O     1.2241    0.8241
            12  C6a C    -0.2034    1.6483
            13  O6a O     0.5138    2.0621
            14  O6a O    -0.9172    2.0621
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14    7  10 2


entry: C06580
name: --- - 2,3-Dihydroxy-p-cumate
formula: C10H12O4
kcf:
ATOM        14
            1   C8y C    -0.2034   -0.8276
            2   C8y C     0.5103   -0.4138
            3   C8x C    -0.9241   -0.4138
            4   C1c C    -0.2034   -1.6586
            5   C8y C     0.5103    0.4138
            6   O1a O     1.2276   -0.8276
            7   C8x C    -0.9241    0.4138
            8   C1a C    -0.9207   -2.0759
            9   C1a C     0.5138   -2.0724
            10  C8y C    -0.2034    0.8310
            11  O1a O     1.2276    0.8310
            12  C6a C    -0.2034    1.6586
            13  O6a O     0.5138    2.0724
            14  O6a O    -0.9207    2.0724
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14    7  10 2


entry: C06581
name: --- - 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate
formula: C10H12O6
kcf:
ATOM        16
            1   C2c C    -0.2207    0.9000
            2   C2b C    -0.9379    0.4897
            3   C2c C     0.4897    0.4897
            4   C6a C    -0.2207    1.7276
            5   C2b C    -0.9379   -0.3345
            6   C6a C     0.4931   -0.3345
            7   O1a O     1.2034    0.9000
            8   O6a O     0.4931    2.1379
            9   O6a O    -0.9345    2.1414
            10  C5a C    -0.2207   -0.7483
            11  O6a O     1.2034   -0.7448
            12  O6a O     0.7034   -1.1276
            13  C1c C    -0.2207   -1.5724
            14  O5a O    -0.4414    0.0517
            15  C1a C     0.4931   -1.9862
            16  C1a C    -0.9345   -1.9862
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   13  16 1


entry: C06582
name: --- - 2-Hydroxy-6-oxo-7-methylocta-2,4-dienoate
formula: C9H12O4
kcf:
ATOM        13
            1   C5a C    -0.2586   -0.2828
            2   C1c C    -0.2552   -1.1069
            3   C2b C    -0.9724    0.1276
            4   O5a O    -0.4759    0.5172
            5   C1a C    -0.9690   -1.5207
            6   C1a C     0.4586   -1.5207
            7   C2b C    -0.9724    0.9552
            8   C2b C    -0.2552    1.3655
            9   C2c C     0.4552    0.9552
            10  C6a C     0.4552    0.1276
            11  O1a O     1.1690    1.3655
            12  O6a O     0.4483   -0.6966
            13  O6a O     1.1690   -0.2828
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2


entry: C06584
name: --- - 4-Chlorobiphenyl - 1-Chloro-4-phenyl benzene - 4-Monochloro-biphenyl
formula: C12H9Cl
kcf:
ATOM        13
            1   C8y C    -0.1655   -0.0931
            2   C8y C     0.5517    0.3172
            3   C8x C    -0.1655   -0.9241
            4   C8x C    -0.8828    0.3172
            5   C8x C     1.2690   -0.0966
            6   C8x C     0.5517    1.1448
            7   C8x C    -0.8828   -1.3379
            8   C8x C    -1.6035   -0.0931
            9   C8x C     1.9897    0.3172
            10  C8x C     1.2724    1.5621
            11  C8y C    -1.6035   -0.9241
            12  C8x C     1.9897    1.1448
            13  X   Cl   -2.3172   -1.3414
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 2
            12   11  13 1
            13    8  11 2
            14   10  12 1


entry: C06585
name: --- - cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl
formula: C12H11ClO2
kcf:
ATOM        15
            1   C2y C     0.4793    0.0552
            2   C8y C    -0.2414   -0.3586
            3   C1y C     0.4793    0.8862
            4   C2x C     1.1966   -0.3621
            5   C8x C    -0.2414   -1.1897
            6   C8x C    -0.9552    0.0586
            7   C1y C     1.1966    1.2966
            8   O1a O    -0.2414    1.2966
            9   C2x C     1.9138    0.0552
            10  C8x C    -0.9552   -1.6000
            11  C8x C    -1.6759   -0.3586
            12  C2x C     1.9138    0.8828
            13  O1a O     1.1966    2.1276
            14  C8y C    -1.6759   -1.1897
            15  X   Cl   -2.3897   -1.6000
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Up
            13   10  14 1
            14   14  15 1
            15    9  12 2
            16   11  14 2


entry: C06586
name: --- - 2,3-Dihydroxy-4'-chlorobiphenyl
formula: C12H9ClO2
kcf:
ATOM        15
            1   C8y C     0.4793    0.0552
            2   C8y C    -0.2414   -0.3586
            3   C8y C     0.4793    0.8862
            4   C8x C     1.1966   -0.3621
            5   C8x C    -0.2414   -1.1897
            6   C8x C    -0.9552    0.0586
            7   C8y C     1.1966    1.2966
            8   O1a O    -0.2414    1.2966
            9   C8x C     1.9138    0.0552
            10  C8x C    -0.9552   -1.6000
            11  C8x C    -1.6759   -0.3586
            12  C8x C     1.9138    0.8828
            13  O1a O     1.1966    2.1276
            14  C8y C    -1.6759   -1.1897
            15  X   Cl   -2.3897   -1.6000
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   14  15 1
            15    9  12 2
            16   11  14 2


entry: C06587
name: --- - 2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate
formula: C12H9ClO4
kcf:
ATOM        17
            1   C8y C    -0.9241   -0.6345
            2   C5a C    -0.2069   -0.2172
            3   C8x C    -0.9241   -1.4621
            4   C8x C    -1.6414   -0.2172
            5   C2b C     0.5103   -0.6276
            6   O5a O    -0.2069    0.6069
            7   C8x C    -1.6414   -1.8759
            8   C8x C    -2.3621   -0.6345
            9   C2b C     1.2241   -0.2172
            10  C8y C    -2.3621   -1.4621
            11  C2b C     1.2207    0.6103
            12  X   Cl   -3.0759   -1.8759
            13  C2c C     1.9345    1.0241
            14  C6a C     1.9345    1.8483
            15  O1a O     2.6517    0.6103
            16  O6a O     2.6483    2.2621
            17  O6a O     1.2207    2.2586
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17    8  10 2


entry: C06588
name: --- - Biphenyl - Phenylbenzene - 1,1'-Biphenyl - 1,1'-Diphenyl
formula: C12H10
kcf:
ATOM        12
            1   C8y C    -0.3586   -0.2069
            2   C8y C     0.3552    0.2069
            3   C8x C    -0.3586   -1.0310
            4   C8x C    -1.0690    0.2069
            5   C8x C     1.0690   -0.2069
            6   C8x C     0.3552    1.0310
            7   C8x C    -1.0690   -1.4414
            8   C8x C    -1.7862   -0.2069
            9   C8x C     1.7862    0.2034
            10  C8x C     1.0724    1.4414
            11  C8x C    -1.7862   -1.0310
            12  C8x C     1.7862    1.0310
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 2
            12    8  11 2
            13   10  12 1


entry: C06589
formula: C12H12O2
name:
--- 
- cis-2,3-Dihydro-2,3-dihydroxybiphenyl
- cis-3-Phenylcyclohexa-3,5-diene-1,2-diol
- (1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diol

kcf:
ATOM        14
            1   C2y C     0.1000    0.2931
            2   C8y C    -0.6138   -0.1172
            3   C1y C     0.8138   -0.1172
            4   C2x C     0.1034    1.1207
            5   C8x C    -0.6138   -0.9414
            6   C8x C    -1.3241    0.2966
            7   C1y C     1.5310    0.2931
            8   O1a O     0.8138   -0.9448
            9   C2x C     0.8172    1.5310
            10  C8x C    -1.3241   -1.3552
            11  C8x C    -2.0414   -0.1172
            12  C2x C     1.5310    1.1172
            13  O1a O     2.2448   -0.1207
            14  C8x C    -2.0414   -0.9414
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14    9  12 2
            15   11  14 2


entry: C06592
name: --- - NDP-N-methyl-L-glucosamine
formula: C12H24NO14P2R
kcf:
ATOM        30
            1   C1y C     6.0004   -7.5149
            2   C1y C     6.2123   -8.3109
            3   C1y C     7.0350   -8.3541
            4   C1y C     7.3331   -7.5847
            5   O2x O     6.6921   -7.0687
            6   C1y C    -1.0958   -7.7125
            7   C1y C    -1.0958   -8.5417
            8   C1y C    -0.3755   -8.9583
            9   C1y C     0.3407   -8.5417
            10  C1y C     0.3407   -7.7125
            11  O2x O    -0.3755   -7.3000
            12  C1b C    -1.8143   -7.2996
            13  O1a O    -0.3744   -9.7875
            14  N1b N     1.0596   -8.9578
            15  O1a O    -1.8143   -8.9587
            16  O2b O     1.0596   -7.3005
            17  P1b P     1.8875   -7.3000
            18  O1a O    -2.5333   -7.7042
            19  C1a C     1.7750   -9.3667
            20  O3b O     1.8872   -6.4708
            21  O1c O     1.8865   -8.1292
            22  O2c O     2.7167   -7.3000
            23  P1b P     3.5458   -7.3000
            24  O2b O     4.3750   -7.3000
            25  O3b O     3.5458   -6.4708
            26  O1c O     3.5458   -8.1292
            27  C1b C     5.2042   -7.3000
            28  R   R     8.1300   -7.3714
            29  O1a O     7.4884   -9.0503
            30  O1a O     5.6929   -8.9561
BOND        31
            1     7  15 1 #Up
            2     4   5 1
            3    10  16 1 #Up
            4     5   1 1
            5    16  17 1
            6     6   7 1
            7    12  18 1
            8     7   8 1
            9    14  19 1
            10    8   9 1
            11   17  20 2
            12    9  10 1
            13   17  21 1
            14   10  11 1
            15   17  22 1
            16   11   6 1
            17   22  23 1
            18   23  24 1
            19    6  12 1 #Down
            20   23  25 2
            21    1   2 1
            22   23  26 1
            23    8  13 1 #Down
            24   24  27 1
            25    1  27 1 #Up
            26    2   3 1
            27    4  28 1 #Up
            28    9  14 1 #Up
            29    3  29 1 #Down
            30    3   4 1
            31    2  30 1 #Down


entry: C06593
name: --- - epsilon-Caprolactam
formula: C6H11NO
kcf:
ATOM        8
            1   C5x C     0.0069    0.7276
            2   C1x C     0.7483    0.3621
            3   N1x N    -0.7379    0.3793
            4   O5x O     0.0138    1.5517
            5   C1x C     0.9241   -0.4414
            6   C1x C    -0.9310   -0.4241
            7   C1x C     0.4034   -1.0793
            8   C1x C    -0.4241   -1.0759
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   8 1


entry: C06594
name: --- - 1,2,4-Trichlorobenzene - Trichlorobenzene A
formula: C6H3Cl3
kcf:
ATOM        9
            1   C8y C     0.5552    0.3207
            2   C8y C    -0.1586    0.7345
            3   C8x C     0.5552   -0.5034
            4   X   Cl    1.2690    0.7345
            5   C8x C    -0.8724    0.3207
            6   X   Cl   -0.1552    1.5586
            7   C8y C    -0.1586   -0.9172
            8   C8x C    -0.8724   -0.5034
            9   X   Cl   -0.1552   -1.7414
BOND        9
            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     5   8 2
            8     7   9 1
            9     7   8 1


entry: C06595
name: --- - gamma-Hexachlorocyclohexane - Benzene hexachloride - 1,2,3,4,5,6-Hexachlorocyclohexane
formula: C6H6Cl6
kcf:
ATOM        12
            1   C1y C    24.4738  -19.7383
            2   C1y C    24.4738  -18.3359
            3   C1y C    25.6900  -20.4424
            4   X   Cl   23.2635  -20.4424
            5   C1y C    25.6900  -17.6434
            6   X   Cl   23.2635  -17.6434
            7   C1y C    26.9003  -19.7383
            8   X   Cl   25.6957  -21.8390
            9   C1y C    26.9003  -18.3359
            10  X   Cl   25.6957  -16.2410
            11  X   Cl   28.1165  -20.4366
            12  X   Cl   28.1165  -17.6434
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1 #Up
            12    7   9 1


entry: C06596
name: --- - gamma-Pentachlorocyclohexene
formula: C6H5Cl5
kcf:
ATOM        11
            1   C1y C     0.0000   -0.6793
            2   C1y C     0.7207   -0.2621
            3   C1y C    -0.7207   -0.2655
            4   X   Cl    0.0034   -1.5103
            5   C1y C     0.7138    0.5655
            6   X   Cl    1.4414   -0.6724
            7   C2y C    -0.7172    0.5655
            8   X   Cl   -1.4345   -0.6828
            9   C2x C    -0.0034    0.9793
            10  X   Cl    1.4345    0.9828
            11  X   Cl   -1.4379    0.9793
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7   9 2


entry: C06597
name: --- - 1,3,4,6-Tetrachloro-1,4-cyclohexadiene
formula: C6H4Cl4
kcf:
ATOM        10
            1   C1y C    -0.7069   -0.4345
            2   C2y C    -0.7276    0.3966
            3   C2x C     0.0207   -0.8310
            4   X   Cl   -1.4138   -0.8690
            5   C2x C    -0.0241    0.8276
            6   X   Cl   -1.4552    0.7931
            7   C2y C     0.7310   -0.3966
            8   C1y C     0.7069    0.4345
            9   X   Cl    1.4586   -0.7897
            10  X   Cl    1.4138    0.8655
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1 #Up
            10    7   8 1


entry: C06598
name: --- - 2,4,5-Trichloro-2,5-cyclohexadiene-1-ol - 1-Hydroxyl-2,4,5-trichloro-2,5-cyclohexadiene
formula: C6H5Cl3O
kcf:
ATOM        10
            1   C1y C     0.7138    0.4138
            2   C2y C     0.7138   -0.4138
            3   C2x C     0.0000    0.8241
            4   O1a O     1.4276    0.8241
            5   C2x C     0.0000   -0.8241
            6   X   Cl    1.4276   -0.8241
            7   C2y C    -0.7138    0.4138
            8   C1y C    -0.7138   -0.4138
            9   X   Cl   -1.4276    0.8241
            10  X   Cl   -1.4276   -0.8241
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1 #Either
            10    7   8 1


entry: C06599
name: --- - 2,5-Dichloro-2,5-cyclohexadiene-1,4-diol - 1,4-Dihydroxyl-2,5-dichloro-2,5-cyclohexadiene
formula: C6H6Cl2O2
kcf:
ATOM        10
            1   C1y C    -0.7138   -0.4138
            2   C2y C    -0.7138    0.4138
            3   C2x C     0.0000   -0.8241
            4   O1a O    -1.4276   -0.8241
            5   C2x C     0.0000    0.8241
            6   X   Cl   -1.4276    0.8241
            7   C2y C     0.7138   -0.4138
            8   C1y C     0.7138    0.4138
            9   X   Cl    1.4276   -0.8241
            10  O1a O     1.4276    0.8241
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1 #Either
            10    7   8 1


entry: C06600
name: --- - 2,5-Dichlorohydroquinone - 2,5-Dichloro-1,4-benzenediol
formula: C6H4Cl2O2
kcf:
ATOM        10
            1   C8y C    -0.7172   -0.4103
            2   C8y C    -0.7138    0.4172
            3   C8x C    -0.0069   -0.8241
            4   O1a O    -1.4345   -0.8172
            5   C8x C     0.0034    0.8241
            6   X   Cl   -1.4241    0.8345
            7   C8y C     0.7103   -0.4138
            8   C8y C     0.7172    0.4069
            9   X   Cl    1.4241   -0.8310
            10  O1a O     1.4345    0.8138
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    7   8 2


entry: C06601
name: --- - Chlorohydroquinone - 1,4-Dihydroxyl-2-chlorobenzene - Chloroquinol
formula: C6H5ClO2
kcf:
ATOM        9
            1   C8y C     0.5517   -0.3241
            2   C8y C     0.5586    0.5000
            3   C8x C    -0.1655   -0.7310
            4   X   Cl    1.2655   -0.7414
            5   C8x C    -0.1552    0.9172
            6   O1a O     1.2759    0.9069
            7   C8y C    -0.8759   -0.3172
            8   C8x C    -0.8690    0.5103
            9   O1a O    -1.5897   -0.7241
BOND        9
            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     5   8 2
            8     7   9 1
            9     7   8 1


entry: C06602
name: --- - 2,5-Dichlorophenol - 2,5-DCP
formula: C6H4Cl2O
kcf:
ATOM        9
            1   C8y C     0.0000    0.6414
            2   C8y C     0.7138    0.2276
            3   C8x C    -0.7138    0.2276
            4   O1a O     0.0034    1.4655
            5   C8x C     0.7138   -0.5966
            6   X   Cl    1.4276    0.6414
            7   C8y C    -0.7138   -0.5966
            8   C8x C     0.0000   -1.0069
            9   X   Cl   -1.4276   -1.0103
BOND        9
            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     5   8 2
            8     7   9 1
            9     7   8 1


entry: C06603
name: --- - cis,trans-4-Hydroxymuconic semialdehyde - 4-Hydroxymuconic semialdehyde
formula: C6H6O4
kcf:
ATOM        10
            1   C2c C    -0.3586   -0.7000
            2   C2b C    -1.0724   -0.2897
            3   C2b C     0.3586   -0.2897
            4   O1a O    -0.3586   -1.5276
            5   C2b C    -1.0724    0.5379
            6   C4a C     1.0724   -0.7000
            7   C6a C    -0.3586    0.9483
            8   O4a O     1.7862   -0.2897
            9   O6a O     0.3586    0.5379
            10  O6a O    -0.3586    1.7724
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2


entry: C06604
name: --- - Parathion - O,O-Diethyl O-p-nitrophenyl phosphorothioate - Thiophos - DNTP
formula: C10H14NO5PS
kcf:
ATOM        18
            1   P1a P    -0.2069   -1.1655
            2   O2b O     0.5103   -0.7517
            3   O2b O    -0.9276   -0.7517
            4   O2b O    -0.2069   -1.9931
            5   S0  S    -0.7897   -1.7517
            6   C8y C     0.5103    0.0793
            7   C1b C    -1.6414   -1.1655
            8   C1b C     0.5138   -2.4103
            9   C8x C    -0.2103    0.4966
            10  C8x C     1.2276    0.4966
            11  C1a C    -2.3586   -0.7552
            12  C1a C     0.5138   -3.2379
            13  C8x C    -0.2103    1.3241
            14  C8x C     1.2276    1.3241
            15  C8y C     0.5103    1.7379
            16  N2b N     0.5103    2.5655 #+
            17  O3a O    -0.2069    2.9828
            18  O0  O     1.2310    2.9828 #-
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13   10  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   14  15 2


entry: C06605
name: --- - Aminoparathion
formula: C10H16NO3PS
kcf:
ATOM        16
            1   O2b O     0.5759   -0.3793
            2   C8y C     0.5724    0.4517
            3   P1a P    -0.1448   -0.7931
            4   C8x C    -0.1448    0.8690
            5   C8x C     1.2897    0.8690
            6   O2b O    -0.8586   -0.3793
            7   O2b O    -0.1414   -1.6207
            8   S0  S    -0.7241   -1.3793
            9   C8x C    -0.1448    1.6965
            10  C8x C     1.2897    1.6965
            11  C1b C    -1.5759   -0.7931
            12  C1b C     0.5759   -2.0379
            13  C8y C     0.5724    2.1103
            14  C1a C    -2.2966   -0.3828
            15  C1a C     0.5793   -2.8655
            16  N1a N     0.5759    2.9379
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   10  13 2


entry: C06606
name: --- - Paraoxon - O,O-Diethyl-O-p-nitrophenylphosphoric acid
formula: C10H14NO6P
kcf:
ATOM        18
            1   P1b P    -0.2069   -1.1655
            2   O2b O     0.5103   -0.7517
            3   O2b O    -0.9276   -0.7517
            4   O2b O    -0.2069   -1.9931
            5   O3b O    -0.7897   -1.7517
            6   C8y C     0.5103    0.0793
            7   C1b C    -1.6414   -1.1655
            8   C1b C     0.5138   -2.4103
            9   C8x C    -0.2103    0.4966
            10  C8x C     1.2276    0.4966
            11  C1a C    -2.3586   -0.7552
            12  C1a C     0.5138   -3.2379
            13  C8x C    -0.2103    1.3241
            14  C8x C     1.2276    1.3241
            15  C8y C     0.5103    1.7379
            16  N2b N     0.5103    2.5655 #+
            17  O3a O    -0.2069    2.9828
            18  O0  O     1.2310    2.9828 #-
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13   10  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   14  15 2


entry: C06607
name: --- - Diethylthiophosphoric acid - DETP
formula: C4H11O3PS
kcf:
ATOM        9
            1   P1a P     0.3103    0.3793
            2   O2b O    -0.4069    0.7897
            3   O2b O     0.3103   -0.4517
            4   O1c O     0.9690    0.8862
            5   S0  S    -0.2759   -0.2103
            6   C1b C    -1.1276    0.3759
            7   C1b C     1.0310   -0.8655
            8   C1a C    -1.8448    0.7897
            9   C1a C     1.0310   -1.6965
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1


entry: C06608
name: --- - Diethylphosphoric acid - O,O-Diethylphosphoric acid
formula: C4H11O4P
kcf:
ATOM        9
            1   P1b P     0.3103    0.3759
            2   O2b O    -0.4069    0.7862
            3   O2b O     0.3103   -0.4483
            4   O1c O     0.9621    0.8793
            5   O3b O    -0.2724   -0.2069
            6   C1b C    -1.1207    0.3759
            7   C1b C     1.0241   -0.8621
            8   C1a C    -1.8345    0.7862
            9   C1a C     1.0276   -1.6862
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1


entry: C06609
name: --- - trans-1,3-Dichloropropene - trans-3-Chloroallyl chloride
formula: C3H4Cl2
kcf:
ATOM        5
            1   C2b C     0.0000   -0.1655
            2   C1b C     0.7172    0.2483
            3   C2b C    -0.7172    0.2448
            4   X   Cl    1.4345   -0.1586
            5   X   Cl   -1.4345   -0.1690
BOND        4
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1


entry: C06610
name: --- - cis-1,3-Dichloropropene
formula: C3H4Cl2
kcf:
ATOM        5
            1   C2b C    -0.1414   -0.4103
            2   C1b C     0.5655    0.0034
            3   C2b C    -0.8483   -0.0034
            4   X   Cl    1.2724   -0.4069
            5   X   Cl   -0.8448    0.8172
BOND        4
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1


entry: C06611
name: --- - trans-3-Chloro-2-propene-1-ol
formula: C3H5ClO
kcf:
ATOM        5
            1   C2b C     0.0000   -0.1655
            2   C1b C     0.7172    0.2483
            3   C2b C    -0.7172    0.2448
            4   O1a O     1.4345   -0.1586
            5   X   Cl   -1.4345   -0.1690
BOND        4
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1


entry: C06612
name: --- - cis-3-Chloro-2-propene-1-ol
formula: C3H5ClO
kcf:
ATOM        5
            1   C2b C    -0.1414   -0.4103
            2   C1b C     0.5621    0.0034
            3   C2b C    -0.8517    0.0000
            4   O1a O     1.2724   -0.4069
            5   X   Cl   -0.8448    0.8172
BOND        4
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1


entry: C06613
name: --- - 3-Chloroallyl aldehyde
formula: C3H3ClO
kcf:
ATOM        5
            1   C2b C     0.0000   -0.1655
            2   C4a C     0.7172    0.2483
            3   C2b C    -0.7172    0.2448
            4   O4a O     1.4345   -0.1586
            5   X   Cl   -1.4345   -0.1690
BOND        4
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1


entry: C06614
name: --- - trans-3-Chloroacrylic acid
formula: C3H3ClO2
kcf:
ATOM        6
            1   C2b C    -0.1207   -0.3414
            2   C6a C     0.5966    0.0690
            3   C2b C    -0.8345    0.0655
            4   O6a O     1.3138   -0.3379
            5   O6a O     0.5966    0.8931
            6   X   Cl   -1.5517   -0.3483
BOND        5
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 2
            5     3   6 1


entry: C06615
name: --- - cis-3-Chloroacrylic acid
formula: C3H3ClO2
kcf:
ATOM        6
            1   C2b C    -0.2310   -0.5552
            2   C6a C     0.4690   -0.1241
            3   C2b C    -0.9414   -0.1655
            4   O6a O     1.1793   -0.5138
            5   O6a O     0.4586    0.7034
            6   X   Cl   -0.9414    0.6517
BOND        5
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 2
            5     3   6 1


entry: C06616
name: --- - Erythromycin C
formula: C36H65NO13
kcf:
ATOM        50
            1   C1y C    21.4550  -16.2921
            2   C1y C    20.2059  -17.0217
            3   O2a O    22.6692  -17.0158
            4   C1z C    21.4550  -14.8677
            5   C1y C    20.2059  -18.4518
            6   C1a C    19.1959  -16.0000
            7   C1y C    23.9009  -16.2921
            8   C1x C    20.2059  -14.1555
            9   C1a C    22.6634  -14.3948
            10  O1a O    21.6651  -13.4258
            11  O2a O    21.4434  -19.0765
            12  C1y C    18.9741  -19.1640
            13  C1y C    24.6073  -17.5236
            14  O2x O    24.6073  -15.0837
            15  C1y C    20.2059  -12.7194
            16  C1y C    22.1263  -20.2556
            17  C7x C    17.7424  -18.4518
            18  C1a C    18.9741  -20.6118
            19  C1y C    26.0082  -17.5236
            20  O1a O    23.8075  -18.6621
            21  C1y C    26.0082  -15.0837
            22  C5x C    18.9741  -11.9955
            23  C1a C    21.4550  -11.9955
            24  C1x C    22.1205  -21.6216
            25  O2x O    23.2996  -19.5844
            26  O7x O    17.7424  -17.0217
            27  O7x O    16.9076  -19.0298
            28  C1x C    26.7087  -16.2978
            29  N1c N    27.1467  -18.5570
            30  C1a C    26.7087  -13.8519
            31  C1y C    17.7424  -12.7194
            32  O5x O    18.9741  -10.5713
            33  C1z C    23.2822  -22.3046
            34  C1y C    24.4789  -20.2789
            35  C1y C    16.4873  -16.2921
            36  C1a C    28.2323  -17.8390
            37  C1a C    28.3024  -19.2691
            38  C1y C    17.7424  -14.1555
            39  C1a C    16.4873  -11.9955
            40  C1y C    24.4672  -21.6392
            41  C1a C    24.1460  -23.3612
            42  O1a O    22.4474  -23.4313
            43  C1a C    25.6348  -19.5784
            44  C1z C    16.4873  -14.8677
            45  C1b C    15.2439  -17.0042
            46  O1a O    18.9682  -14.8617
            47  O1a O    25.6288  -22.3046
            48  C1a C    15.2848  -14.0679
            49  O1a O    16.5398  -13.4724
            50  C1a C    15.2322  -18.4401
BOND        52
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Down
            11    5  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   19  29 1 #Down
            29   21  30 1 #Down
            30   22  31 1
            31   22  32 2
            32   24  33 1
            33   25  34 1
            34   26  35 1
            35   29  36 1
            36   29  37 1
            37   31  38 1
            38   31  39 1 #Up
            39   33  40 1
            40   33  41 1 #Up
            41   33  42 1 #Down
            42   34  43 1 #Up
            43   35  44 1
            44   35  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   44  48 1 #Down
            48   44  49 1 #Up
            49   45  50 1
            50   21  28 1
            51   34  40 1
            52   38  44 1


entry: C06617
name: --- - dTDP-3-oxo-6-deoxy-alpha-D-glucose
formula: C16H24N2O15P2
kcf:
ATOM        35
            1   C1y C     3.0345    0.3931
            2   N4y N     3.8241    0.6517
            3   O2x O     2.3897    0.8655
            4   C1x C     2.7897   -0.4172
            5   C8y C     4.4448    0.1000
            6   C8x C     3.9966    1.4621
            7   C1y C     1.7138    0.3724
            8   C1y C     1.9621   -0.4172
            9   N4x N     5.2379    0.3621
            10  O5x O     4.2828   -0.7069
            11  C8y C     4.7793    1.7241
            12  C1b C     0.9276    0.6276
            13  O1a O     1.4724   -1.0793
            14  C8y C     5.4069    1.1724
            15  C1a C     4.9414    2.5345
            16  O2b O     0.3138    0.0759
            17  O5x O     6.1931    1.4310
            18  P1b P    -0.5103    0.0759
            19  O2c O    -1.3345    0.0759
            20  O1c O    -0.5138   -0.7483
            21  O3b O    -0.5138    0.9000
            22  P1b P    -2.1621    0.0759
            23  O2b O    -2.9862    0.0759
            24  O1c O    -2.1655   -0.7483
            25  O3b O    -2.1655    0.9000
            26  C1y C    -3.6862   -0.3276
            27  C1y C    -3.6931   -1.1414
            28  O2x O    -4.3862    0.0793
            29  C5x C    -4.4000   -1.5448
            30  O1a O    -2.9793   -1.5586
            31  C1y C    -5.0931   -0.3172
            32  C1y C    -5.1000   -1.1310
            33  O5x O    -4.4069   -2.3690
            34  C1a C    -5.7897    0.0862
            35  O1a O    -5.8172   -1.5345
BOND        37
            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 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 2
            33   31  34 1 #Up
            34   32  35 1 #Down
            35    7   8 1
            36   11  14 1
            37   31  32 1


entry: C06618
name: --- - dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose
formula: C16H24N2O14P2
kcf:
ATOM        34
            1   C1y C     2.8655    0.3586
            2   N4y N     3.6724    0.5793
            3   O2x O     2.1966    0.8345
            4   C1x C     2.6138   -0.4276
            5   C8y C     4.2655   -0.0069
            6   C8x C     3.8828    1.3897
            7   C1y C     1.5310    0.3586
            8   C1y C     1.7828   -0.4276
            9   N4x N     5.0724    0.2172
            10  O5x O     4.0414   -0.8138
            11  C8y C     4.6862    1.6138
            12  C1b C     0.7483    0.6103
            13  O1a O     1.2931   -1.0966
            14  C8y C     5.2828    1.0276
            15  C1a C     4.9000    2.4276
            16  O2b O     0.1345    0.0655
            17  O5x O     6.0862    1.2483
            18  P1b P    -0.6862    0.0655
            19  O2c O    -1.5138    0.0655
            20  O1c O    -0.6897   -0.7586
            21  O3b O    -0.6862    0.8862
            22  P1b P    -2.3379    0.0655
            23  O2b O    -3.1621    0.0655
            24  O1c O    -2.3379   -0.7586
            25  O3b O    -2.3379    0.8862
            26  C1y C    -3.8690   -0.3448
            27  C1y C    -3.8690   -1.1690
            28  O2x O    -4.5931    0.0655
            29  C5x C    -4.5931   -1.5862
            30  O1a O    -3.1621   -1.5862
            31  C1y C    -5.3069   -0.3483
            32  C1x C    -5.3069   -1.1690
            33  O5x O    -4.5931   -2.4103
            34  C1a C    -6.0138    0.0655
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 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 2
            33   31  34 1 #Up
            34    7   8 1
            35   11  14 1
            36   31  32 1


entry: C06619
name: --- - dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose
formula: C16H27N3O13P2
kcf:
ATOM        34
            1   C1y C     2.8655    0.3586
            2   N4y N     3.6724    0.5828
            3   O2x O     2.1966    0.8310
            4   C1x C     2.6138   -0.4310
            5   C8y C     4.2655   -0.0069
            6   C8x C     3.8828    1.3897
            7   C1y C     1.5310    0.3586
            8   C1y C     1.7828   -0.4310
            9   N4x N     5.0724    0.2172
            10  O5x O     4.0414   -0.8138
            11  C8y C     4.6862    1.6103
            12  C1b C     0.7483    0.6138
            13  O1a O     1.2966   -1.1000
            14  C8y C     5.2828    1.0241
            15  C1a C     4.9000    2.4276
            16  O2b O     0.1345    0.0690
            17  O5x O     6.0862    1.2483
            18  P1b P    -0.6862    0.0690
            19  O2c O    -1.5138    0.0690
            20  O1c O    -0.6897   -0.7552
            21  O3b O    -0.6862    0.8897
            22  P1b P    -2.3379    0.0690
            23  O2b O    -3.1621    0.0690
            24  O1c O    -2.3379   -0.7552
            25  O3b O    -2.3379    0.8897
            26  C1y C    -3.8690   -0.3483
            27  C1y C    -3.8690   -1.1724
            28  O2x O    -4.5897    0.0690
            29  C1y C    -4.5897   -1.5828
            30  O1a O    -3.1621   -1.5828
            31  C1y C    -5.3069   -0.3483
            32  C1x C    -5.3069   -1.1724
            33  N1a N    -4.6000   -2.4172
            34  C1a C    -6.0138    0.0690
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 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34    7   8 1
            35   11  14 1
            36   31  32 1


entry: C06620
name: --- - dTDP-3,4-dioxo-2,6-dideoxy-D-glucose
formula: C16H22N2O14P2
kcf:
ATOM        34
            1   C1y C     2.9483    0.3483
            2   N4y N     3.7552    0.5724
            3   O2x O     2.2793    0.8310
            4   C1x C     2.6966   -0.4310
            5   C8y C     4.3517   -0.0138
            6   C8x C     3.9655    1.3828
            7   C1y C     1.6207    0.3483
            8   C1y C     1.8690   -0.4310
            9   N4x N     5.1552    0.2138
            10  O5x O     4.1241   -0.8172
            11  C8y C     4.7724    1.6069
            12  C1b C     0.8345    0.6138
            13  O1a O     1.3793   -1.1000
            14  C8y C     5.3655    1.0207
            15  C1a C     4.9828    2.4241
            16  O2b O     0.2207    0.0586
            17  O5x O     6.1724    1.2448
            18  P1b P    -0.6034    0.0621
            19  O2c O    -1.4276    0.0621
            20  O1c O    -0.6034   -0.7586
            21  O3b O    -0.6034    0.8862
            22  P1b P    -2.2483    0.0621
            23  O2b O    -3.0793    0.0690
            24  O1c O    -2.2483   -0.7586
            25  O3b O    -2.2483    0.8862
            26  C1y C    -3.7862   -0.3379
            27  C1x C    -3.7931   -1.1655
            28  O2x O    -4.5000    0.0759
            29  C5x C    -4.5138   -1.5759
            30  C1y C    -5.2172   -0.3276
            31  C5x C    -5.2241   -1.1517
            32  O5x O    -4.5172   -2.4138
            33  C1a C    -5.9241    0.0862
            34  O5x O    -5.9517   -1.5621
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 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1 #Up
            33   31  34 2
            34    7   8 1
            35   11  14 1
            36   30  31 1


entry: C06621
name: --- - dTDP-4-oxo-2,6-dideoxy-alpha-D-glucose
formula: C16H24N2O14P2
kcf:
ATOM        34
            1   C1y C     2.9483    0.3517
            2   N4y N     3.7552    0.5724
            3   O2x O     2.2793    0.8310
            4   C1x C     2.6966   -0.4310
            5   C8y C     4.3517   -0.0138
            6   C8x C     3.9655    1.3828
            7   C1y C     1.6172    0.3517
            8   C1y C     1.8655   -0.4310
            9   N4x N     5.1552    0.2103
            10  O5x O     4.1379   -0.8241
            11  C8y C     4.7690    1.6069
            12  C1b C     0.8345    0.6138
            13  O1a O     1.3793   -1.1000
            14  C8y C     5.3655    1.0207
            15  C1a C     4.9828    2.4172
            16  O2b O     0.2207    0.0586
            17  O5x O     6.1724    1.2448
            18  P1b P    -0.6034    0.0586
            19  O2c O    -1.4276    0.0586
            20  O1c O    -0.6069   -0.7621
            21  O3b O    -0.6034    0.8862
            22  P1b P    -2.2483    0.0586
            23  O2b O    -3.0793    0.0690
            24  O1c O    -2.2483   -0.7621
            25  O3b O    -2.2483    0.8862
            26  C1y C    -3.7862   -0.3414
            27  C1x C    -3.7931   -1.1655
            28  O2x O    -4.5000    0.0793
            29  C1y C    -4.5138   -1.5724
            30  C1y C    -5.2172   -0.3276
            31  C5x C    -5.2241   -1.1517
            32  O1a O    -4.5207   -2.4138
            33  C1a C    -5.9241    0.0862
            34  O5x O    -5.9517   -1.5621
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 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Up
            32   30  33 1 #Up
            33   31  34 2
            34    7   8 1
            35   11  14 1
            36   30  31 1


entry: C06622
name: --- - dTDP-4-oxo-2,6-dideoxy-L-glucose
formula: C16H24N2O14P2
kcf:
ATOM        34
            1   C1y C     2.9483    0.3517
            2   N4y N     3.7552    0.5724
            3   O2x O     2.2793    0.8310
            4   C1x C     2.6966   -0.4310
            5   C8y C     4.3517   -0.0138
            6   C8x C     3.9655    1.3828
            7   C1y C     1.6207    0.3517
            8   C1y C     1.8690   -0.4310
            9   N4x N     5.1552    0.2103
            10  O5x O     4.1241   -0.8172
            11  C8y C     4.7724    1.6069
            12  C1b C     0.8345    0.6138
            13  O1a O     1.3793   -1.1000
            14  C8y C     5.3655    1.0207
            15  C1a C     4.9828    2.4172
            16  O2b O     0.2207    0.0586
            17  O5x O     6.1724    1.2448
            18  P1b P    -0.6034    0.0586
            19  O2c O    -1.4276    0.0586
            20  O1c O    -0.6034   -0.7621
            21  O3b O    -0.6034    0.8862
            22  P1b P    -2.2483    0.0586
            23  O2b O    -3.0793    0.0690
            24  O1c O    -2.2483   -0.7621
            25  O3b O    -2.2483    0.8862
            26  C1y C    -3.7862   -0.3414
            27  C1x C    -3.7931   -1.1655
            28  O2x O    -4.5000    0.0793
            29  C1y C    -4.5103   -1.5724
            30  C1y C    -5.2172   -0.3276
            31  C5x C    -5.2241   -1.1517
            32  O1a O    -4.5172   -2.4138
            33  C1a C    -5.9241    0.0862
            34  O5x O    -5.9517   -1.5621
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 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Up
            32   30  33 1 #Down
            33   31  34 2
            34    7   8 1
            35   11  14 1
            36   30  31 1


entry: C06623
name: --- - dTDP-4-oxo-3-methyl-2,6-dideoxy-beta-L-glucose
formula: C17H26N2O14P2
kcf:
ATOM        35
            1   C1y C     3.0690    0.4069
            2   N4y N     3.8621    0.6655
            3   O2x O     2.4241    0.8793
            4   C1x C     2.8276   -0.4034
            5   C8y C     4.4828    0.1138
            6   C8x C     4.0345    1.4724
            7   C1y C     1.7517    0.3862
            8   C1y C     1.9966   -0.4034
            9   N4x N     5.2724    0.3724
            10  O5x O     4.3172   -0.6966
            11  C8y C     4.8138    1.7379
            12  C1b C     0.9621    0.6414
            13  O1a O     1.5069   -1.0690
            14  C8y C     5.4414    1.1862
            15  C1a C     4.9793    2.5483
            16  O2b O     0.3483    0.0897
            17  O5x O     6.2276    1.4414
            18  P1b P    -0.4759    0.0897
            19  O2c O    -1.3000    0.0897
            20  O1c O    -0.4793   -0.7379
            21  O3b O    -0.4793    0.9138
            22  P1b P    -2.1241    0.0897
            23  O2b O    -2.9517    0.0897
            24  O1c O    -2.1310   -0.7379
            25  O3b O    -2.1310    0.9138
            26  C1y C    -3.6517   -0.3172
            27  C1x C    -3.6552   -1.1276
            28  O2x O    -4.3517    0.0931
            29  C1z C    -4.3621   -1.5310
            30  C1y C    -5.0552   -0.3034
            31  C5x C    -5.0621   -1.1172
            32  C1a C    -4.8069   -2.2655
            33  O1a O    -3.7690   -2.0828
            34  C1a C    -5.7552    0.1000
            35  O5x O    -5.7828   -1.5241
BOND        37
            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 #Down
            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   29  33 1 #Up
            33   30  34 1 #Down
            34   31  35 2
            35    7   8 1
            36   11  14 1
            37   30  31 1


entry: C06624
name: --- - Oxytetracycline - Oxytetracycline anhydrous
formula: C22H24N2O9
kcf:
ATOM        33
            1   C1y C    23.3688  -17.1859
            2   C1z C    23.3455  -18.5596
            3   C1y C    22.1872  -16.4874
            4   C1y C    24.5678  -16.5107
            5   C2y C    22.1579  -19.2348
            6   C5x C    24.5271  -19.2640
            7   O1a O    23.3338  -19.9275
            8   C1y C    20.9823  -17.1626
            9   O1a O    22.1755  -14.8222
            10  C2y C    25.7436  -17.2151
            11  N1c N    24.5853  -15.1370
            12  C2y C    20.9706  -18.5363
            13  O1a O    22.2163  -20.6143
            14  C2y C    25.7260  -18.5945
            15  O5x O    24.5037  -20.6376
            16  C1z C    19.7948  -16.4640
            17  O1a O    26.9542  -16.5456
            18  C1a C    25.7901  -14.4618
            19  C1a C    24.5970  -13.4723
            20  C5x C    19.7831  -19.2231
            21  C5a C    26.9135  -19.2988
            22  C8y C    18.5958  -17.1509
            23  C1a C    19.8007  -14.6708
            24  C8y C    18.5899  -18.5305
            25  O5x O    19.7774  -20.6027
            26  N1a N    28.1125  -18.6294
            27  O5a O    26.8901  -20.6783
            28  C8x C    17.4025  -16.4640
            29  C8y C    17.4025  -19.2174
            30  C8x C    16.2094  -17.1509
            31  C8x C    16.2094  -18.5305
            32  O1a O    17.4083  -20.5968
            33  O1a O    18.5830  -15.7644
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 2
            12    5  13 1
            13    6  14 1
            14    6  15 2
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   11  19 1
            19   12  20 1
            20   14  21 1
            21   16  22 1
            22   16  23 1 #Down
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   22  28 2
            28   24  29 2
            29   28  30 1
            30   29  31 1
            31   29  32 1
            32    8  12 1
            33   10  14 2
            34   22  24 1
            35   30  31 2
            36   16  33 1 #Up


entry: C06625
name: --- - Malonamoyl-CoA
formula: C24H39N8O18P3S
kcf:
ATOM        54
            1   N4y N     0.4138    2.1931
            2   C1y C    -0.2862    2.0035
            3   C8y C     0.9828    1.7414
            4   C8x C     0.6759    2.8724
            5   O2x O    -0.8759    2.4345
            6   C1y C    -0.5034    1.3310
            7   C8y C     1.5931    2.1379
            8   N5x N     1.0241    1.0172
            9   N5x N     1.4000    2.8379
            10  C1y C    -1.4621    2.0138
            11  C1y C    -1.2379    1.3310
            12  O1a O    -0.0724    0.7483
            13  C8y C     2.2414    1.8138
            14  C8x C     1.6759    0.6862
            15  C1b C    -2.1379    2.2276
            16  O2b O    -1.6000    0.8138
            17  N5x N     2.2828    1.0862
            18  N1a N     2.8690    2.1759
            19  O2b O    -3.1172    1.7621
            20  P1b P    -2.3655    0.8207
            21  P1b P    -4.3207    1.2448
            22  O1c O    -3.0690    0.8034
            23  O1c O    -2.3724    0.0966
            24  O3b O    -2.3103    1.5035
            25  O2c O    -4.3241   -0.2103
            26  O1c O    -4.3310    1.9517
            27  O3b O    -5.0448    1.2552
            28  P1b P    -4.3241   -1.6965
            29  O2b O    -3.5414   -1.6965
            30  O1c O    -4.3276   -2.4793
            31  O3b O    -5.0379   -1.6965
            32  C1b C    -2.8655   -1.3035
            33  C1d C    -2.1897   -1.6931
            34  C1c C    -1.5103   -1.3000
            35  C1a C    -2.1862   -2.4759
            36  C1a C    -2.1931   -0.9103
            37  C5a C    -0.8828   -1.6621
            38  O1a O    -1.5138   -0.5172
            39  N1b N    -0.2069   -1.2690
            40  O5a O    -0.8862   -2.4448
            41  C1b C     0.4690   -1.6586
            42  C1b C     1.1448   -1.2655
            43  C5a C     1.8207   -1.6552
            44  N1b N     2.5000   -1.2621
            45  O5a O     1.8172   -2.4379
            46  C1b C     3.1759   -1.6517
            47  C1b C     3.8517   -1.2552
            48  S2a S     4.5276   -1.6448
            49  C5a C     5.2035   -1.2517
            50  C1b C     5.8793   -1.6414
            51  O5a O     5.2000   -0.4690
            52  C5a C     6.5552   -1.2483
            53  N1a N     7.2310   -1.6379
            54  O5a O     6.5517   -0.4655
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C06626
name: --- - 4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline
formula: C20H14ClNO8
kcf:
ATOM        30
            1   C1z C     0.9034   -0.2517
            2   C1y C     0.9172    0.5759
            3   C5x C     0.1897   -0.6552
            4   C5x C     1.6103   -0.6724
            5   O1a O     0.8966   -1.0759
            6   C1x C     0.2034    1.0000
            7   C5x C     1.6345    0.9828
            8   C8y C    -0.5241   -0.2379
            9   O5x O     0.1828   -1.4862
            10  C2y C     2.3345   -0.2724
            11  O5x O     1.6000   -1.5000
            12  C8y C    -0.5172    0.5897
            13  C2y C     2.3448    0.5552
            14  O5x O     1.6310    1.8069
            15  C8y C    -1.2414   -0.6483
            16  C5a C     3.0448   -0.6931
            17  C8y C    -1.2345    1.0103
            18  O1a O     3.0690    0.9621
            19  C8y C    -1.9586   -0.2345
            20  O1a O    -1.2483   -1.4724
            21  N1a N     3.7724   -0.2897
            22  O5a O     3.0345   -1.5241
            23  C8y C    -1.9552    0.5966
            24  C1a C    -1.2310    1.8379
            25  C8y C    -2.6690   -0.6448
            26  C8y C    -2.6690    1.0138
            27  C8x C    -3.3897   -0.2345
            28  O1a O    -2.6690   -1.4759
            29  C8x C    -3.3897    0.5966
            30  X   Cl   -2.6690    1.8379
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    8  15 2
            15   10  16 1
            16   12  17 2
            17   13  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   17  24 1
            24   19  25 2
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30    8  12 1
            31   10  13 2
            32   19  23 1
            33   27  29 2


entry: C06627
name: --- - 4-Dedimethylamino-4-oxo-anhydrotetracycline
formula: C20H15NO8
kcf:
ATOM        29
            1   C8y C    -0.6172   -0.1759
            2   C8y C    -0.6103    0.6517
            3   C5x C     0.0966   -0.5931
            4   C8y C    -1.3345   -0.5862
            5   C1x C     0.1103    1.0621
            6   C8y C    -1.3276    1.0724
            7   C1z C     0.8138   -0.1862
            8   O5x O     0.0897   -1.4207
            9   C8y C    -2.0483   -0.1690
            10  O1a O    -1.3414   -1.4069
            11  C1y C     0.8241    0.6414
            12  C8y C    -2.0448    0.6586
            13  C1a C    -1.3207    1.9035
            14  C5x C     1.5207   -0.6069
            15  O1a O     0.8034   -1.0103
            16  C8y C    -2.7621   -0.5828
            17  C5x C     1.5414    1.0448
            18  C8x C    -2.7621    1.0759
            19  C2y C     2.2414   -0.2069
            20  O5x O     1.5069   -1.4379
            21  C8x C    -3.4828   -0.1690
            22  O1a O    -2.7621   -1.4103
            23  C2y C     2.2517    0.6207
            24  O5x O     1.5379    1.8724
            25  C8x C    -3.4828    0.6586
            26  C5a C     2.9552   -0.6310
            27  O1a O     2.9793    1.0241
            28  N1a N     3.6793   -0.2276
            29  O5a O     2.9414   -1.4586
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   16  21 2
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 2
            25   19  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 2
            29    7  11 1
            30    9  12 1
            31   19  23 2
            32   21  25 1


entry: C06628
name: --- - 4-Hydroxy-6-methylpretetramide
formula: C20H15NO7
kcf:
ATOM        28
            1   C8y C    -0.5862   -0.2103
            2   C8y C    -0.5793    0.6172
            3   C8y C     0.1241   -0.6276
            4   C8y C    -1.3035   -0.6207
            5   C8x C     0.1414    1.0276
            6   C8y C    -1.2966    1.0379
            7   C8y C     0.8414   -0.2241
            8   O1a O     0.1207   -1.4586
            9   C8y C    -2.0207   -0.2069
            10  O1a O    -1.3138   -1.4448
            11  C8y C     0.8517    0.6034
            12  C8y C    -2.0172    0.6241
            13  C1a C    -1.2931    1.8655
            14  C8y C     1.5483   -0.6448
            15  C8y C    -2.7345   -0.6172
            16  C8y C     1.5724    1.0103
            17  C8x C    -2.7345    1.0379
            18  C8y C     2.2690   -0.2448
            19  O1a O     1.5345   -1.4724
            20  C8x C    -3.4552   -0.2069
            21  O1a O    -2.7310   -1.4483
            22  C8y C     2.2828    0.5828
            23  O1a O     1.5655    1.8345
            24  C8x C    -3.4552    0.6241
            25  C5a C     2.9828   -0.6655
            26  O1a O     3.0069    0.9897
            27  N1a N     3.7069   -0.2655
            28  O5a O     2.9724   -1.4966
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   14  18 1
            18   14  19 1
            19   15  20 2
            20   15  21 1
            21   16  22 1
            22   16  23 1
            23   17  24 2
            24   18  25 1
            25   22  26 1
            26   25  27 1
            27   25  28 2
            28    7  11 1
            29    9  12 1
            30   18  22 2
            31   20  24 1


entry: C06629
name: --- - 6-Methylpretetramide
formula: C20H15NO6
kcf:
ATOM        27
            1   C8y C    -0.5310   -0.1414
            2   C8y C    -0.5207    0.6862
            3   C8y C     0.1828   -0.5586
            4   C8y C    -1.2448   -0.5552
            5   C8x C     0.1966    1.0931
            6   C8y C    -1.2379    1.1035
            7   C8y C     0.9000   -0.1552
            8   O1a O     0.1759   -1.3897
            9   C8y C    -1.9621   -0.1379
            10  O1a O    -1.2552   -1.3759
            11  C8y C     0.9103    0.6724
            12  C8y C    -1.9586    0.6897
            13  C1a C    -1.2345    1.9345
            14  C8y C     1.6069   -0.5759
            15  C8y C    -2.6759   -0.5517
            16  C8x C     1.6310    1.0759
            17  C8x C    -2.6759    1.1069
            18  C8y C     2.3276   -0.1759
            19  O1a O     1.5931   -1.4069
            20  C8x C    -3.3966   -0.1379
            21  O1a O    -2.6724   -1.3793
            22  C8y C     2.3414    0.6517
            23  C8x C    -3.3966    0.6897
            24  C5a C     3.0414   -0.6000
            25  O1a O     3.0655    1.0586
            26  N1a N     3.7655   -0.1966
            27  O5a O     3.0276   -1.4276
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   14  18 1
            18   14  19 1
            19   15  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 2
            23   18  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 2
            27    7  11 1
            28    9  12 1
            29   18  22 2
            30   20  23 1


entry: C06630
name: --- - 3-O-Mycarosylerythronolide B
formula: C28H50O10
kcf:
ATOM        38
            1   C1y C     1.2690   -2.0138
            2   O2a O     0.5138   -1.5655
            3   C1x C     1.2586   -2.8966
            4   O2x O     2.0345   -1.5759
            5   C1y C    -0.1414   -0.5655
            6   C1z C     2.0172   -3.3414
            7   C1y C     2.7931   -2.0276
            8   C1y C    -0.1414    0.2414
            9   C1y C    -0.8414   -0.9724
            10  C1y C     2.7862   -2.9069
            11  C1a C     2.4690   -3.9207
            12  O1a O     1.7069   -3.8793
            13  C1a C     3.5586   -1.5724
            14  C1y C     0.5552    0.6414
            15  C1a C    -0.7172    0.8138
            16  C7x C    -1.5379   -0.5655
            17  C1a C    -0.8414   -1.7759
            18  O1a O     3.5483   -3.3483
            19  C1z C     0.5552    1.4483
            20  O1a O     1.2448    0.2414
            21  O7x O    -1.5379    0.2414
            22  O7x O    -2.2345   -0.9724
            23  C1x C    -0.1414    1.8517
            24  C1a C     1.3207    1.2414
            25  O1a O     1.2448    1.8517
            26  C1y C    -2.2345    0.6414
            27  C1y C    -0.1414    2.6552
            28  C1y C    -2.2345    1.4483
            29  C1b C    -2.9379    0.2483
            30  C5x C    -0.8414    3.0621
            31  C1a C     0.5552    3.0621
            32  C1y C    -1.5379    1.8517
            33  C1a C    -2.9724    1.8724
            34  C1a C    -2.9448   -0.5552
            35  C1y C    -1.5379    2.6552
            36  O5x O    -0.8414    3.8690
            37  O1a O    -0.8448    1.4517
            38  C1a C    -2.2345    3.0621
BOND        39
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    6  12 1 #Down
            12    7  13 1 #Up
            13    8  14 1
            14    8  15 1 #Down
            15    9  16 1
            16    9  17 1 #Up
            17   10  18 1 #Down
            18   14  19 1
            19   14  20 1 #Down
            20   16  21 1
            21   16  22 2
            22   19  23 1
            23   19  24 1 #Down
            24   19  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1
            30   27  31 1 #Down
            31   28  32 1
            32   28  33 1 #Down
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   32  37 1 #Up
            37   35  38 1 #Up
            38    7  10 1
            39   32  35 1


entry: C06631
name: --- - dTDP-beta-L-mycarose - dTDP-2,6-dideoxy-3-C-methyl-beta-L-ribo-hexose
formula: C17H28N2O14P2
kcf:
ATOM        35
            1   C1y C     3.0759    0.3931
            2   N4y N     3.8828    0.6172
            3   O2x O     2.4069    0.8759
            4   C1x C     2.8241   -0.3862
            5   C8y C     4.4759    0.0310
            6   C8x C     4.0931    1.4276
            7   C1y C     1.7448    0.3931
            8   C1y C     1.9931   -0.3862
            9   N4x N     5.2828    0.2552
            10  O5x O     4.2655   -0.7793
            11  C8y C     4.8966    1.6517
            12  C1b C     0.9621    0.6586
            13  O1a O     1.5035   -1.0552
            14  C8y C     5.4931    1.0655
            15  C1a C     5.1069    2.4621
            16  O2b O     0.3483    0.1034
            17  O5x O     6.3000    1.2897
            18  P1b P    -0.4759    0.1034
            19  O2c O    -1.3035    0.1034
            20  O1c O    -0.4793   -0.7172
            21  O3b O    -0.4759    0.9310
            22  P1b P    -2.1241    0.1034
            23  O2b O    -2.9517    0.1138
            24  O1c O    -2.1241   -0.7172
            25  O3b O    -2.1241    0.9310
            26  C1y C    -3.6586   -0.2966
            27  C1x C    -3.6655   -1.1207
            28  O2x O    -4.3724    0.1172
            29  C1z C    -4.3862   -1.5310
            30  C1y C    -5.0931   -0.2828
            31  C1y C    -5.0966   -1.1069
            32  C1a C    -5.0828   -1.9759
            33  O1a O    -3.6414   -1.8828
            34  C1a C    -5.7966    0.1241
            35  O1a O    -5.8103   -1.5207
BOND        37
            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 #Down
            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   29  33 1 #Up
            33   30  34 1 #Down
            34   31  35 1 #Up
            35    7   8 1
            36   11  14 1
            37   30  31 1


entry: C06632
name: --- - dTDP-alpha-D-desosamine - dTDP-3-dimethylamino-3,4,6-trideoxy-alpha-D-glucose
formula: C18H31N3O13P2
kcf:
ATOM        36
            1   C1y C     3.1517    0.4793
            2   N4y N     3.9379    0.7621
            3   O2x O     2.4759    0.9586
            4   C1x C     2.9414   -0.3207
            5   C8y C     4.5690    0.2276
            6   C8x C     4.0793    1.5828
            7   C1y C     1.8103    0.4759
            8   C1y C     2.0655   -0.3103
            9   N4x N     5.3552    0.5138
            10  O5x O     4.4241   -0.5931
            11  C8y C     4.8621    1.8690
            12  C1b C     1.0241    0.7379
            13  O1a O     1.5759   -0.9828
            14  C8y C     5.4966    1.3345
            15  C1a C     5.0069    2.6897
            16  O2b O     0.4103    0.1828
            17  O5x O     6.2828    1.6138
            18  P1b P    -0.4207    0.1862
            19  O2c O    -1.2483    0.1862
            20  O1c O    -0.4207   -0.6414
            21  O3b O    -0.4172    1.0138
            22  P1b P    -2.0724    0.1862
            23  O2b O    -2.9069    0.1931
            24  O1c O    -2.0724   -0.6414
            25  O3b O    -2.0724    1.0138
            26  C1y C    -3.6241   -0.2207
            27  C1y C    -3.6310   -1.0483
            28  O2x O    -4.3414    0.1966
            29  C1y C    -4.3517   -1.4586
            30  O1a O    -2.9035   -1.4655
            31  C1y C    -5.0552   -0.2069
            32  C1x C    -5.0621   -1.0379
            33  N1c N    -4.3621   -2.2828
            34  C1a C    -5.7690    0.2069
            35  C1a C    -5.0793   -2.6897
            36  C1a C    -3.6517   -2.7034
BOND        38
            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 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   33  35 1
            35   33  36 1
            36    7   8 1
            37   11  14 1
            38   31  32 1


entry: C06633
name: --- - Erythromycin D
formula: C36H65NO12
kcf:
ATOM        49
            1   C1y C    21.4958  -16.2920
            2   C1y C    20.2466  -17.0158
            3   O2a O    22.7099  -17.0099
            4   C1z C    21.4958  -14.8677
            5   C1y C    20.2466  -18.4517
            6   C1a C    19.2368  -15.9942
            7   C1y C    23.9416  -16.2920
            8   C1x C    20.2466  -14.1555
            9   C1a C    22.7042  -14.3949
            10  O1a O    21.7059  -13.4200
            11  O2a O    21.4842  -19.0763
            12  C1y C    19.0149  -19.1638
            13  C1y C    24.6421  -17.5178
            14  O2x O    24.6479  -15.0837
            15  C1y C    20.2466  -12.7137
            16  C1y C    22.1670  -20.2555
            17  C7x C    17.7833  -18.4517
            18  C1a C    19.0149  -20.6058
            19  C1y C    26.0431  -17.5237
            20  O1a O    23.8482  -18.6560
            21  C1y C    26.0488  -15.0837
            22  C5x C    19.0149  -11.9957
            23  C1a C    21.4958  -11.9957
            24  C1x C    22.1613  -21.6155
            25  O2x O    23.3403  -19.5784
            26  O7x O    17.7833  -17.0158
            27  O7x O    16.9486  -19.0296
            28  C1x C    26.7493  -16.2978
            29  N1c N    27.1813  -18.5568
            30  C1a C    26.7493  -13.8520
            31  C1y C    17.7833  -12.7137
            32  O5x O    19.0149  -10.5715
            33  C1z C    23.3229  -22.3043
            34  C1y C    24.5136  -20.2730
            35  C1y C    16.5283  -16.2920
            36  C1a C    28.2728  -17.8389
            37  C1a C    28.3429  -19.2690
            38  C1y C    17.7833  -14.1555
            39  C1a C    16.5283  -11.9957
            40  C1y C    24.5079  -21.6389
            41  C1a C    24.1867  -23.3608
            42  O1a O    22.4882  -23.4309
            43  C1a C    25.6752  -19.5784
            44  C1y C    16.5283  -14.8677
            45  C1b C    15.2849  -17.0042
            46  O1a O    19.0091  -14.8619
            47  O1a O    25.6695  -22.2986
            48  C1a C    15.3257  -14.0621
            49  C1a C    15.2732  -18.4342
BOND        51
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Down
            11    5  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   19  29 1 #Down
            29   21  30 1 #Down
            30   22  31 1
            31   22  32 2
            32   24  33 1
            33   25  34 1
            34   26  35 1
            35   29  36 1
            36   29  37 1
            37   31  38 1
            38   31  39 1 #Up
            39   33  40 1
            40   33  41 1 #Up
            41   33  42 1 #Down
            42   34  43 1 #Up
            43   35  44 1
            44   35  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   44  48 1 #Down
            48   45  49 1
            49   21  28 1
            50   34  40 1
            51   38  44 1


entry: C06634
name: --- - Erythromycin E
formula: C37H65NO14
kcf:
ATOM        52
            1   C1z C    22.1774  -19.5770
            2   O2x O    21.4957  -18.4099
            3   C1x C    22.1717  -20.9230
            4   O2x O    20.6870  -20.6226
            5   O2x O    23.3389  -18.9068
            6   C1y C    20.2768  -17.7916
            7   C1z C    23.3157  -21.6048
            8   C1x C    19.0578  -19.9236
            9   C1y C    24.5001  -19.5942
            10  C1y C    19.0578  -18.4965
            11  C1y C    20.2768  -16.3705
            12  C1y C    24.4942  -20.9405
            13  O2a O    22.4896  -22.7198
            14  C1a C    24.1707  -22.6504
            15  C1a C    25.6439  -18.9068
            16  C7x C    17.8328  -17.7916
            17  C1y C    21.5131  -15.6541
            18  C1a C    19.2715  -15.3594
            19  O1a O    25.6382  -21.5991
            20  C1a C    23.0383  -23.9851
            21  O7x O    17.8328  -16.3705
            22  O7x O    17.0125  -18.3636
            23  O2a O    22.7148  -16.3647
            24  C1z C    21.5131  -14.2444
            25  C1y C    16.5908  -15.6541
            26  C1y C    23.9281  -15.6541
            27  C1x C    20.2768  -13.5395
            28  C1a C    22.7091  -13.7764
            29  O1a O    21.7153  -12.8115
            30  C1z C    16.5908  -14.2444
            31  C1b C    15.3602  -16.3590
            32  C1y C    24.6271  -16.8673
            33  O2x O    24.6330  -14.4523
            34  C1y C    20.2768  -12.1125
            35  C1y C    17.8328  -13.5395
            36  C1a C    15.4065  -13.4470
            37  O1a O    16.6428  -12.8636
            38  C1a C    15.3487  -17.7744
            39  C1y C    26.0137  -16.8673
            40  O1a O    23.8413  -17.9939
            41  C1y C    26.0194  -14.4582
            42  C5x C    19.0578  -11.4018
            43  C1a C    21.5131  -11.4018
            44  C1y C    17.8328  -12.1125
            45  O1a O    19.0462  -14.2328
            46  C1x C    26.7070  -15.6598
            47  N1c N    27.1403  -17.8957
            48  C1a C    26.7070  -13.2391
            49  O5x O    19.0578   -9.9923
            50  C1a C    16.5908  -11.4018
            51  C1a C    28.2149  -17.1793
            52  C1a C    28.2843  -18.6005
BOND        55
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Down
            13    7  14 1 #Up
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   12  19 1 #Down
            19   13  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1 #Down
            23   17  24 1
            24   21  25 1
            25   23  26 1
            26   24  27 1
            27   24  28 1 #Down
            28   24  29 1 #Up
            29   25  30 1
            30   25  31 1 #Down
            31   26  32 1
            32   26  33 1
            33   27  34 1
            34   30  35 1
            35   30  36 1 #Down
            36   30  37 1 #Up
            37   31  38 1
            38   32  39 1
            39   32  40 1 #Up
            40   33  41 1
            41   34  42 1
            42   34  43 1 #Down
            43   35  44 1
            44   35  45 1 #Up
            45   39  46 1
            46   39  47 1 #Down
            47   41  48 1 #Down
            48   42  49 2
            49   44  50 1 #Up
            50   47  51 1
            51   47  52 1
            52   10   8 1 #Up
            53    9  12 1
            54   41  46 1
            55   42  44 1


entry: C06635
name: --- - Erythronolide B
formula: C21H38O7
kcf:
ATOM        28
            1   C1y C    -1.4276   -0.3586
            2   C1y C    -1.4276    0.4621
            3   O7x O    -0.7207   -0.7724
            4   C1b C    -2.1448   -0.7586
            5   C1y C    -0.7207    0.8724
            6   C1a C    -2.1448    0.8724
            7   C7x C    -0.7207   -1.5931
            8   C1a C    -2.1517   -1.5828
            9   C1y C    -0.7207    1.6931
            10  O1a O    -0.0103    0.4655
            11  C1y C    -0.0069   -2.0000
            12  O7x O    -1.4276   -2.0000
            13  C5x C    -0.0069    2.1034
            14  C1a C    -1.4276    2.1034
            15  C1y C     0.7034   -1.5931
            16  C1a C    -0.0069   -2.8207
            17  C1y C     0.7034    1.6931
            18  O5x O    -0.0069    2.9241
            19  C1y C     0.7034   -0.7724
            20  O1a O     1.4103   -2.0000
            21  C1x C     0.7034    0.8724
            22  C1a C     1.4172    2.1034
            23  C1y C     1.4172   -0.3586
            24  C1a C    -0.0103   -0.3586
            25  C1z C     1.4172    0.4621
            26  O1a O     2.1172   -0.7724
            27  C1a C     2.3724    0.2414
            28  O1a O     2.1172    0.8724
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1
            17   13  18 2
            18   15  19 1
            19   15  20 1 #Down
            20   17  21 1
            21   17  22 1 #Down
            22   19  23 1
            23   19  24 1 #Down
            24   21  25 1
            25   23  26 1 #Down
            26   25  27 1 #Down
            27   25  28 1 #Up
            28   23  25 1


entry: C06636
name: --- - 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane - DDD - Dichlorodiphenyldichloroethane
formula: C14H10Cl4
kcf:
ATOM        18
            1   C1c C     0.0000    0.5552
            2   C8y C     0.7138    0.1379
            3   C8y C    -0.7172    0.1379
            4   C1c C     0.0034    1.3828
            5   C8x C     0.7138   -0.6931
            6   C8x C     1.4345    0.5517
            7   C8x C    -0.7172   -0.6897
            8   C8x C    -1.4345    0.5552
            9   X   Cl    0.7172    1.7966
            10  X   Cl   -0.7172    1.7966
            11  C8x C     1.4345   -1.1035
            12  C8x C     2.1517    0.1379
            13  C8x C    -1.4345   -1.1035
            14  C8x C    -2.1552    0.1379
            15  C8y C     2.1517   -0.6931
            16  C8y C    -2.1552   -0.6897
            17  X   Cl    2.8724   -1.1035
            18  X   Cl   -2.8690   -1.1035
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1
            14   11  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   12  15 1
            19   14  16 2


entry: C06637
name: --- - 1-Chloro-2,2-bis(4'-chlorophenyl)ethylene - DDMU
formula: C14H9Cl3
kcf:
ATOM        17
            1   C2c C     0.0414    0.6552
            2   C8y C     0.7552    0.2414
            3   C8y C    -0.6724    0.2448
            4   C2b C     0.0414    1.4793
            5   C8x C     0.7552   -0.5828
            6   C8x C     1.4724    0.6552
            7   C8x C    -0.6724   -0.5828
            8   C8x C    -1.3862    0.6552
            9   X   Cl   -0.6724    1.8931
            10  C8x C     1.4724   -0.9966
            11  C8x C     2.1828    0.2414
            12  C8x C    -1.3862   -0.9931
            13  C8x C    -2.1000    0.2448
            14  C8y C     2.1828   -0.5828
            15  C8y C    -2.1000   -0.5828
            16  X   Cl    2.9000   -0.9966
            17  X   Cl   -2.8172   -0.9931
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    8  13 1
            13   10  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   11  14 1
            18   13  15 2


entry: C06638
name: --- - 1-Chloro-2,2-bis(4'-chlorophenyl)ethane - DDMS
formula: C14H11Cl3
kcf:
ATOM        17
            1   C1c C     0.0414    0.6552
            2   C8y C     0.7552    0.2414
            3   C8y C    -0.6724    0.2448
            4   C1b C     0.0414    1.4793
            5   C8x C     0.7552   -0.5828
            6   C8x C     1.4724    0.6552
            7   C8x C    -0.6724   -0.5828
            8   C8x C    -1.3862    0.6552
            9   X   Cl   -0.6724    1.8931
            10  C8x C     1.4724   -0.9966
            11  C8x C     2.1828    0.2414
            12  C8x C    -1.3862   -0.9931
            13  C8x C    -2.1000    0.2448
            14  C8y C     2.1828   -0.5828
            15  C8y C    -2.1000   -0.5828
            16  X   Cl    2.9000   -0.9966
            17  X   Cl   -2.8172   -0.9931
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    8  13 1
            13   10  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   11  14 1
            18   13  15 2


entry: C06639
name: --- - 2,2-Bis(4'-chlorophenyl)ethanol - DDOH
formula: C14H12Cl2O
kcf:
ATOM        17
            1   C1c C    -0.0414    0.6552
            2   C8y C     0.6724    0.2414
            3   C8y C    -0.7586    0.2448
            4   C1b C    -0.0414    1.4793
            5   C8x C     0.6724   -0.5828
            6   C8x C     1.3897    0.6552
            7   C8x C    -0.7586   -0.5828
            8   C8x C    -1.4690    0.6552
            9   O1a O     0.6724    1.8931
            10  C8x C     1.3897   -0.9966
            11  C8x C     2.1000    0.2414
            12  C8x C    -1.4690   -0.9931
            13  C8x C    -2.1862    0.2448
            14  C8y C     2.1000   -0.5828
            15  C8y C    -2.1862   -0.5828
            16  X   Cl    2.8138   -0.9966
            17  X   Cl   -2.9000   -0.9931
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    8  13 1
            13   10  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   11  14 1
            18   13  15 2


entry: C06640
name: --- - Bis(4'-chlorophenyl)acetate - DDA
formula: C14H10Cl2O2
kcf:
ATOM        18
            1   C1c C     0.0000    0.5517
            2   C8y C     0.7172    0.1379
            3   C8y C    -0.7207    0.1379
            4   C6a C     0.0000    1.3793
            5   C8x C     0.7172   -0.6897
            6   C8x C     1.4379    0.5517
            7   C8x C    -0.7207   -0.6897
            8   C8x C    -1.4345    0.5517
            9   O6a O     0.7207    1.7966
            10  O6a O    -0.7172    1.7966
            11  C8x C     1.4379   -1.1069
            12  C8x C     2.1552    0.1379
            13  C8x C    -1.4345   -1.1069
            14  C8x C    -2.1552    0.1379
            15  C8y C     2.1552   -0.6897
            16  C8y C    -2.1552   -0.6897
            17  X   Cl    2.8724   -1.1069
            18  X   Cl   -2.8690   -1.1069
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1
            14   11  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   12  15 1
            19   14  16 2


entry: C06641
name: --- - Bis(4'-chlorophenyl)methane - DDM
formula: C13H10Cl2
kcf:
ATOM        15
            1   C8y C     0.7138    0.4655
            2   C1b C     0.0000    0.8793
            3   C8x C     0.7138   -0.3586
            4   C8x C     1.4310    0.8793
            5   C8y C    -0.7138    0.4690
            6   C8x C     1.4310   -0.7690
            7   C8x C     2.1414    0.4655
            8   C8x C    -0.7138   -0.3586
            9   C8x C    -1.4276    0.8793
            10  C8y C     2.1414   -0.3586
            11  C8x C    -1.4276   -0.7690
            12  C8x C    -2.1448    0.4690
            13  X   Cl    2.8552   -0.7690
            14  C8y C    -2.1448   -0.3586
            15  X   Cl   -2.8586   -0.7690
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    8  11 2
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15    7  10 1
            16   12  14 2


entry: C06642
name: --- - unsym-Bis(4'-chlorophenyl)ethylene - DDNU
formula: C14H10Cl2
kcf:
ATOM        16
            1   C2c C     0.0000    0.7724
            2   C8y C     0.7138    0.3621
            3   C8y C    -0.7138    0.3621
            4   C2a C     0.0000    1.6000
            5   C8x C     0.7138   -0.4655
            6   C8x C     1.4310    0.7724
            7   C8x C    -0.7138   -0.4621
            8   C8x C    -1.4276    0.7724
            9   C8x C     1.4310   -0.8759
            10  C8x C     2.1414    0.3621
            11  C8x C    -1.4276   -0.8759
            12  C8x C    -2.1448    0.3621
            13  C8y C     2.1414   -0.4655
            14  C8y C    -2.1448   -0.4621
            15  X   Cl    2.8552   -0.8759
            16  X   Cl   -2.8586   -0.8759
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    8  12 1
            12    9  13 2
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   10  13 1
            17   12  14 2


entry: C06643
name: --- - 4,4'-Dichlorobenzophenone - DBP
formula: C13H8Cl2O
kcf:
ATOM        16
            1   C5a C     0.0000    0.7724
            2   C8y C     0.7138    0.3621
            3   C8y C    -0.7138    0.3621
            4   O5a O     0.0000    1.6000
            5   C8x C     0.7138   -0.4655
            6   C8x C     1.4310    0.7724
            7   C8x C    -0.7138   -0.4621
            8   C8x C    -1.4276    0.7724
            9   C8x C     1.4310   -0.8759
            10  C8x C     2.1414    0.3621
            11  C8x C    -1.4276   -0.8759
            12  C8x C    -2.1448    0.3621
            13  C8y C     2.1414   -0.4655
            14  C8y C    -2.1448   -0.4621
            15  X   Cl    2.8552   -0.8759
            16  X   Cl   -2.8586   -0.8759
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    8  12 1
            12    9  13 2
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   10  13 1
            17   12  14 2


entry: C06644
name: --- - 1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'- chlorophenyl)ethylene
formula: C14H8Cl4O2
kcf:
ATOM        20
            1   C8y C     0.6448    0.2897
            2   C2c C    -0.0724    0.7069
            3   C8y C     0.6448   -0.5414
            4   C8x C     1.3655    0.7069
            5   C8y C    -0.7931    0.2897
            6   C2c C    -0.0724    1.5345
            7   C8y C     1.3655   -0.9517
            8   O1a O    -0.0724   -0.9517
            9   C8x C     2.0828    0.2897
            10  C8x C    -0.7931   -0.5379
            11  C8x C    -1.5069    0.7069
            12  X   Cl    0.6483    1.9483
            13  X   Cl   -0.7897    1.9483
            14  C8y C     2.0828   -0.5414
            15  O1a O     1.3655   -1.7828
            16  C8x C    -1.5069   -0.9517
            17  C8x C    -2.2276    0.2897
            18  X   Cl    2.8000   -0.9517
            19  C8y C    -2.2276   -0.5379
            20  X   Cl   -2.9414   -0.9517
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1
            18   16  19 1
            19   19  20 1
            20    9  14 1
            21   17  19 2


entry: C06645
name: --- - 6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E- trienoate
formula: C14H8Cl4O4
kcf:
ATOM        22
            1   C2c C    -0.2931    1.3310
            2   C8y C    -1.0069    0.9207
            3   C5a C     0.4207    0.9172
            4   C2c C    -0.2897    2.1552
            5   C8x C    -1.0069    0.0931
            6   C8x C    -1.7172    1.3310
            7   C2b C     0.4207    0.0931
            8   O5a O     1.1379    1.3310
            9   X   Cl    0.4241    2.5690
            10  X   Cl   -1.0069    2.5690
            11  C8x C    -1.7172   -0.3172
            12  C8x C    -2.4345    0.9207
            13  C2b C     1.1345   -0.3207
            14  C8y C    -2.4345    0.0931
            15  C2c C     1.1345   -1.1448
            16  X   Cl   -3.1483   -0.3172
            17  C2c C     1.8483   -1.5586
            18  X   Cl    0.4207   -1.5552
            19  C6a C     1.8483   -2.3828
            20  O1a O     2.5655   -1.1448
            21  O6a O     1.1345   -2.7931
            22  O6a O     2.5621   -2.7966
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 2
            22   12  14 2


entry: C06646
name: --- - 2-(4'-Chlorophenyl)-3,3-dichloropropenoate
formula: C9H5Cl3O2
kcf:
ATOM        14
            1   C8y C    -0.1034   -0.0586
            2   C2c C     0.6103    0.3517
            3   C8x C    -0.1034   -0.8828
            4   C8x C    -0.8138    0.3552
            5   C6a C     1.3276   -0.0586
            6   C2c C     0.6138    1.1793
            7   C8x C    -0.8138   -1.2966
            8   C8x C    -1.5310   -0.0586
            9   O6a O     2.0414    0.3517
            10  O6a O     1.3241   -0.8862
            11  X   Cl    1.3276    1.5897
            12  X   Cl   -0.1000    1.5931
            13  C8y C    -1.5310   -0.8828
            14  X   Cl   -2.2448   -1.2966
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13   13  14 1
            14    8  13 2


entry: C06647
name: --- - 4-Chloroacetophenone
formula: C8H7ClO
kcf:
ATOM        10
            1   C8y C     0.3586    0.2069
            2   C5a C     1.0759    0.6241
            3   C8x C     0.3586   -0.6241
            4   C8x C    -0.3552    0.6241
            5   C1a C     1.7931    0.2069
            6   O5a O     1.0759    1.4517
            7   C8x C    -0.3552   -1.0345
            8   C8x C    -1.0759    0.2069
            9   C8y C    -1.0759   -0.6241
            10  X   Cl   -1.7966   -1.0345
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2


entry: C06648
name: --- - 4-Chlorobenzaldehyde
formula: C7H5ClO
kcf:
ATOM        9
            1   C8y C     0.5552    0.2310
            2   C8x C     0.5552   -0.5966
            3   C8x C    -0.1586    0.6414
            4   C4a C     1.2690    0.6414
            5   C8x C    -0.1586   -1.0069
            6   C8x C    -0.8724    0.2310
            7   O4a O     1.2690    1.4655
            8   C8y C    -0.8724   -0.5966
            9   X   Cl   -1.5862   -1.0069
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
            9     6   8 2


entry: C06649
formula: C14H11Cl5O2
name:
--- 
- cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane
- cis-2,3-Dihydrodiol DDT

kcf:
ATOM        21
            1   C2y C     0.6069    0.2241
            2   C1c C    -0.1069    0.6379
            3   C1y C     0.6069   -0.6000
            4   C2x C     1.3241    0.6379
            5   C8y C    -0.8207    0.2276
            6   C1d C    -0.1069    1.4655
            7   C1y C     1.3241   -1.0103
            8   O1a O    -0.1069   -1.0103
            9   C2x C     2.0345    0.2241
            10  C8x C    -0.8207   -0.5966
            11  C8x C    -1.5345    0.6379
            12  X   Cl    0.6103    1.8759
            13  X   Cl   -0.8207    1.8759
            14  X   Cl    0.6897    1.2483
            15  C2y C     2.0345   -0.6000
            16  O1a O     1.3241   -1.8379
            17  C8x C    -1.5345   -1.0103
            18  C8x C    -2.2483    0.2276
            19  X   Cl    2.7517   -1.0103
            20  C8y C    -2.2483   -0.5966
            21  X   Cl   -2.9621   -1.0103
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 2
            17   11  18 1
            18   15  19 1
            19   17  20 1
            20   20  21 1
            21    9  15 2
            22   18  20 2


entry: C06650
name: --- - 2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane - 2,3-Dihydroxy DDT
formula: C14H9Cl5O2
kcf:
ATOM        21
            1   C8y C     0.6069    0.2276
            2   C1c C    -0.1069    0.6414
            3   C8y C     0.6069   -0.6000
            4   C8x C     1.3276    0.6414
            5   C8y C    -0.8241    0.2310
            6   C1d C    -0.1034    1.4690
            7   C8y C     1.3276   -1.0172
            8   O1a O    -0.1069   -1.0172
            9   C8x C     2.0414    0.2276
            10  C8x C    -0.8241   -0.6000
            11  C8x C    -1.5379    0.6414
            12  X   Cl    0.6103    1.8828
            13  X   Cl   -0.8241    1.8828
            14  X   Cl    0.6931    1.2552
            15  C8y C     2.0414   -0.6000
            16  O1a O     1.3310   -1.8483
            17  C8x C    -1.5379   -1.0172
            18  C8x C    -2.2586    0.2310
            19  X   Cl    2.7586   -1.0172
            20  C8y C    -2.2586   -0.6000
            21  X   Cl   -2.9724   -1.0172
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   10  17 2
            17   11  18 1
            18   15  19 1
            19   17  20 1
            20   20  21 1
            21    9  15 2
            22   18  20 2


entry: C06651
name: --- - 6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E- dienoate
formula: C14H9Cl5O4
kcf:
ATOM        23
            1   C8y C    -1.2828    0.4069
            2   C1c C    -0.5621    0.8207
            3   C8x C    -1.2828   -0.4207
            4   C8x C    -2.0000    0.8207
            5   C5a C     0.1552    0.4069
            6   C1d C    -0.5621    1.6483
            7   C8x C    -2.0000   -0.8379
            8   C8x C    -2.7207    0.4069
            9   C2b C     0.8724    0.8172
            10  O5a O     0.1552   -0.4241
            11  X   Cl    0.1552    2.0655
            12  X   Cl   -1.2828    2.0655
            13  X   Cl    0.2379    1.4345
            14  C8y C    -2.7207   -0.4207
            15  C2b C     1.5862    0.4069
            16  X   Cl   -3.4379   -0.8379
            17  C2c C     1.5862   -0.4241
            18  C2c C     2.3034   -0.8414
            19  X   Cl    0.8690   -0.8345
            20  C6a C     2.3034   -1.6690
            21  O1a O     3.0241   -0.4241
            22  O6a O     1.5828   -2.0828
            23  O6a O     3.0207   -2.0828
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 2
            15   14  16 1
            16   15  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 2
            23    8  14 2


entry: C06653
name: --- - Erythromycin B
formula: C37H67NO12
kcf:
ATOM        50
            1   C1y C    28.5600  -15.1200
            2   C1y C    27.3000  -15.8200
            3   O2a O    29.8200  -15.8200
            4   C1z C    28.5600  -13.7200
            5   C1y C    27.3000  -17.2900
            6   C1a C    26.3200  -14.8400
            7   C1y C    31.0100  -15.1200
            8   C1x C    27.3000  -12.9500
            9   O1a O    28.7700  -12.2500
            10  C1y C    26.1100  -17.9900
            11  C1y C    31.7100  -16.3800
            12  O2x O    31.7100  -13.9300
            13  C1y C    27.3000  -11.5500
            14  C7x C    24.7800  -17.2900
            15  C1a C    26.1100  -19.4600
            16  C1y C    33.1100  -16.3800
            17  O1a O    30.9400  -17.5000
            18  C1y C    33.1100  -13.9300
            19  C5x C    26.1100  -10.8500
            20  C1a C    28.5600  -10.8500
            21  O7x O    24.7800  -15.8200
            22  O7x O    23.9400  -17.8500
            23  C1x C    33.8100  -15.1200
            24  N1c N    34.2300  -17.3600
            25  C1a C    33.8100  -12.6700
            26  C1y C    24.7800  -11.5500
            27  O5x O    26.1100   -9.3800
            28  C1y C    23.5200  -15.1200
            29  C1a C    35.3500  -16.6600
            30  C1a C    35.4200  -18.1300
            31  C1y C    24.7800  -12.9500
            32  C1a C    23.5200  -10.8500
            33  C1y C    23.5200  -13.7200
            34  C1b C    22.2600  -15.8200
            35  O1a O    26.1100  -13.6500
            36  C1a C    22.3300  -12.8800
            37  C1a C    22.2600  -17.2900
            38  C1a C    29.6100  -14.1400
            39  O2a O    28.0000  -18.4800
            40  C1y C    29.1900  -19.1800
            41  C1x C    29.1900  -20.5100
            42  O2x O    30.3800  -18.4800
            43  C1z C    30.3100  -21.2100
            44  C1y C    31.5000  -19.1800
            45  C1y C    31.5000  -20.5100
            46  C1a C    32.6900  -18.4800
            47  O1a O    32.6900  -21.0700
            48  O2a O    30.3100  -22.6100
            49  C1a C    31.5000  -23.3100
            50  C1a C    31.5700  -21.9100
BOND        52
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   14  22 2
            22   16  23 1
            23   16  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 2
            27   21  28 1
            28   24  29 1
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 1 #Down
            34   31  35 1 #Up
            35   33  36 1 #Down
            36   34  37 1
            37   18  23 1
            38   31  33 1
            39    4  38 1 #Down
            40    5  39 1 #Down
            41   40  41 1
            42   40  42 1
            43   41  43 1
            44   42  44 1
            45   43  45 1
            46   44  46 1 #Up
            47   45  47 1 #Down
            48   44  45 1
            49   43  48 1 #Down
            50   48  49 1
            51   43  50 1
            52   40  39 1 #Down


entry: C06654
name: --- - 4-Dedimethyl-6-dehydro-anhydrotetracycline
formula: C20H18N2O7
kcf:
ATOM        29
            1   C8y C    -0.6172   -0.1759
            2   C8y C    -0.6103    0.6517
            3   C5x C     0.0966   -0.5931
            4   C8y C    -1.3345   -0.5862
            5   C1x C     0.1103    1.0621
            6   C8y C    -1.3276    1.0724
            7   C1z C     0.8138   -0.1862
            8   O5x O     0.0897   -1.4207
            9   C8y C    -2.0483   -0.1690
            10  O1a O    -1.3414   -1.4069
            11  C1y C     0.8241    0.6414
            12  C8y C    -2.0448    0.6586
            13  C1a C    -1.3207    1.9035
            14  C5x C     1.5207   -0.6069
            15  O1a O     0.8034   -1.0103
            16  C8y C    -2.7621   -0.5828
            17  C1y C     1.5414    1.0448
            18  C8x C    -2.7621    1.0759
            19  C2y C     2.2414   -0.2069
            20  O5x O     1.5069   -1.4379
            21  C8x C    -3.4828   -0.1690
            22  O1a O    -2.7621   -1.4103
            23  C2y C     2.2517    0.6207
            24  N1a N     1.5379    1.8724
            25  C8x C    -3.4828    0.6586
            26  C5a C     2.9552   -0.6310
            27  O1a O     2.9793    1.0241
            28  N1a N     3.6793   -0.2276
            29  O5a O     2.9414   -1.4586
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   16  21 2
            21   16  22 1
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 2
            25   19  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 2
            29    7  11 1
            30    9  12 1
            31   19  23 2
            32   21  25 1


