# compounds

entry: C06655
name: --- - L-N2-(2-Carboxyethyl)arginine
formula: C9H18N4O4
kcf:
ATOM        17
            1   C1c C     3.8375  -11.7249
            2   C1b C     4.5616  -11.3214
            3   N1b N     3.8616  -12.5525
            4   C6a C     3.1582  -11.2835
            5   C1b C     5.2754  -11.7456
            6   C1b C     3.1478  -12.9628
            7   O6a O     2.4375  -11.6870
            8   O6a O     3.1306  -10.4525
            9   C1b C     5.9996  -11.3421
            10  C1b C     2.4375  -12.5525
            11  N1b N     6.7099  -11.7628
            12  C6a C     1.7237  -12.9628
            13  C2c C     7.4341  -11.3628
            14  O6a O     1.0099  -12.5525
            15  O6a O     1.7203  -13.7904
            16  N1a N     8.1444  -11.7835
            17  N2a N     7.4478  -10.5318
BOND        16
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 2


entry: C06656
name: --- - Deoxyguanidinoproclavaminic acid - Deoxyamidinoproclavaminate
formula: C9H16N4O3
kcf:
ATOM        16
            1   N1y N    -0.8000   -0.7310
            2   C1c C    -0.8241    0.1172
            3   C5x C    -1.6379   -0.7276
            4   C1x C    -0.8034   -1.5690
            5   C1b C    -0.0862    0.5241
            6   C6a C    -1.5103    0.5655
            7   C1x C    -1.6414   -1.5655
            8   O5x O    -2.2828   -0.7138
            9   C1b C     0.6379    0.0966
            10  O6a O    -2.2414    0.1517
            11  O6a O    -1.5138    1.4034
            12  C1b C     1.3724    0.5034
            13  N1b N     2.0966    0.0793
            14  C2c C     2.8345    0.4828
            15  N1a N     3.5517    0.0552
            16  N2a N     2.8448    1.3276
BOND        16
            1     2   1 1 #Down
            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     6  10 1
            10    6  11 2
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16    4   7 1


entry: C06657
name: --- - Guanidinoproclavaminic acid - Amidinoproclavaminate
formula: C9H16N4O4
kcf:
ATOM        17
            1   C1c C    -0.7862    0.0345
            2   N1y N    -0.7621   -0.8000
            3   C1c C    -0.0655    0.4414
            4   C6a C    -1.4621    0.4828
            5   C5x C    -1.5828   -0.7966
            6   C1x C    -0.7655   -1.6310
            7   C1b C     0.6414    0.0138
            8   O1a O    -0.0759    1.2655
            9   O6a O    -2.1793    0.0724
            10  O6a O    -1.4897    1.3103
            11  C1x C    -1.5862   -1.6276
            12  O5x O    -2.4138   -0.7931
            13  C1b C     1.3621    0.4207
            14  N1b N     2.0690   -0.0034
            15  C2c C     2.7966    0.4000
            16  N1a N     3.5000   -0.0241
            17  N2a N     2.8034    1.2310
BOND        17
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    6  11 1


entry: C06658
name: --- - Proclavaminic acid - Proclavaminate
formula: C8H14N2O4
kcf:
ATOM        14
            1   N1y N    -0.1138   -0.6862
            2   C1c C    -0.1379    0.1483
            3   C5x C    -0.9345   -0.6828
            4   C1x C    -0.1172   -1.5138
            5   C1c C     0.5828    0.5552
            6   C6a C    -0.8103    0.5966
            7   C1x C    -0.9379   -1.5103
            8   O5x O    -1.7621   -0.6759
            9   C1b C     1.2931    0.1310
            10  O1a O     0.5759    1.3793
            11  O6a O    -1.5310    0.1897
            12  O6a O    -0.8379    1.4241
            13  C1b C     2.0103    0.5379
            14  N1a N     2.7207    0.1103
BOND        14
            1     2   1 1 #Down
            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 #Down
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13   13  14 1
            14    4   7 1


entry: C06659
name: --- - Dihydroclavaminic acid - Dihydroclavaminate
formula: C8H12N2O4
kcf:
ATOM        14
            1   N1y N    -0.7345   -0.0483
            2   C1y C     0.0517    0.2034
            3   C1y C    -0.7379   -0.8759
            4   C5x C    -1.5586   -0.0483
            5   C1y C     0.5379   -0.4655
            6   C6a C     0.0448    1.0310
            7   O2x O     0.0483   -1.1345
            8   C1x C    -1.5586   -0.8759
            9   O5x O    -2.3897   -0.0414
            10  C1b C     1.3586   -0.4655
            11  O6a O    -0.5414    1.6172
            12  O6a O     0.6276    1.6172
            13  C1b C     2.0690   -0.0483
            14  N1a N     2.7828   -0.4621
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12   10  13 1
            13   13  14 1
            14    4   8 1
            15    5   7 1


entry: C06660
name: --- - Clavaminic acid - Clavaminate
formula: C8H10N2O4
kcf:
ATOM        14
            1   N1y N    -0.7345   -0.0483
            2   C1y C     0.0517    0.2034
            3   C1y C    -0.7379   -0.8759
            4   C5x C    -1.5586   -0.0483
            5   C2y C     0.5379   -0.4655
            6   C6a C     0.0448    1.0310
            7   O2x O     0.0483   -1.1345
            8   C1x C    -1.5586   -0.8759
            9   O5x O    -2.3897   -0.0414
            10  C2b C     1.3586   -0.4655
            11  O6a O    -0.5414    1.6172
            12  O6a O     0.6276    1.6172
            13  C1b C     2.0690   -0.0483
            14  N1a N     2.7828   -0.4621
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12   10  13 1
            13   13  14 1
            14    4   8 1
            15    5   7 1


entry: C06661
name: --- - Clavulanate-9-aldehyde
formula: C8H7NO5
kcf:
ATOM        14
            1   N1y N    -0.7345   -0.0483
            2   C1y C     0.0517    0.2034
            3   C1y C    -0.7379   -0.8759
            4   C5x C    -1.5586   -0.0483
            5   C2y C     0.5379   -0.4655
            6   C6a C     0.0448    1.0310
            7   O2x O     0.0483   -1.1345
            8   C1x C    -1.5586   -0.8759
            9   O5x O    -2.3897   -0.0414
            10  C2b C     1.3586   -0.4655
            11  O6a O    -0.5414    1.6172
            12  O6a O     0.6276    1.6172
            13  C4a C     2.0690   -0.0483
            14  O4a O     2.7828   -0.4621
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12   10  13 1
            13   13  14 2
            14    4   8 1
            15    5   7 1


entry: C06662
name: --- - Clavulanic acid - Clavulanate
formula: C8H9NO5
kcf:
ATOM        14
            1   C1x C    21.9830  -17.4916
            2   C5x C    21.9830  -18.8914
            3   N1y N    23.3828  -18.8914
            4   C1y C    23.3828  -17.4916
            5   C1y C    24.7125  -19.3113
            6   C2y C    25.5523  -18.1914
            7   O2x O    24.7125  -17.0716
            8   C6a C    25.2024  -20.6410
            9   O6a O    26.6021  -20.6410
            10  O6a O    24.3625  -21.7607
            11  O5x O    20.7932  -19.5912
            12  C2b C    26.9477  -18.1914
            13  C1b C    27.6609  -16.9559
            14  O1a O    29.0547  -16.9558
BOND        15
            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     5   8 1 #Down
            10    8   9 1
            11    8  10 2
            12    2  11 2
            13    6  12 2
            14   12  13 1
            15   13  14 1


entry: C06663
name: --- - Olivanic acid
formula: C9H10NO4SR
kcf:
ATOM        16
            1   N1y N    -0.2103   -0.2655
            2   C1y C    -0.2138    0.5586
            3   C2y C     0.5759   -0.5172
            4   C5x C    -1.0414   -0.2724
            5   C1y C    -1.0414    0.5586
            6   C1x C     0.5724    0.8103
            7   C2y C     1.0586    0.1483
            8   C6a C     0.9828   -1.2345
            9   O5x O    -1.6379   -0.8552
            10  C1c C    -1.7621    0.9759
            11  S2a S     1.8828    0.1483
            12  O6a O     1.8138   -1.2345
            13  O6a O     0.9793   -2.0621
            14  C1a C    -1.7655    1.8035
            15  O1a O    -2.4793    0.5621
            16  R   R     2.2931    0.8690
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13   10  14 1 #Up
            14   10  15 1
            15   11  16 1
            16    4   5 1
            17    6   7 1


entry: C06664
name: --- - Thienamycin
formula: C11H16N2O4S
kcf:
ATOM        18
            1   N1y N    -0.5793   -0.2793
            2   C1y C    -0.5793    0.5448
            3   C2y C     0.2069   -0.5310
            4   C5x C    -1.4103   -0.2862
            5   C1y C    -1.4103    0.5448
            6   C1x C     0.2034    0.7966
            7   C2y C     0.6897    0.1345
            8   C6a C     0.4655   -1.3172
            9   O5x O    -2.0035   -0.8690
            10  C1c C    -2.1310    0.9621
            11  S2a S     1.5172    0.1345
            12  O6a O     1.2724   -1.4862
            13  O6a O    -0.0862   -1.9310
            14  C1a C    -2.8448    0.5483
            15  O1a O    -2.1345    1.7897
            16  C1b C     2.2276    0.5483
            17  C1b C     2.9414    0.1414
            18  N1a N     3.6552    0.5517
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13   10  14 1
            14   10  15 1 #Up
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18    4   5 1
            19    6   7 1


entry: C06665
name: --- - Imipenem - Imipenem anhydrous
formula: C12H17N3O4S
kcf:
ATOM        20
            1   N1y N    21.1738  -17.5995
            2   C1y C    21.1680  -16.2045
            3   C2y C    22.5046  -18.0256
            4   C5x C    19.7671  -17.6053
            5   C1y C    19.7671  -16.2045
            6   C1x C    22.4989  -15.7725
            7   C2y C    23.3219  -16.8933
            8   C6a C    22.9366  -19.3507
            9   O5x O    18.7572  -18.5918
            10  C1c C    18.5471  -15.4981
            11  S2a S    24.7169  -16.8933
            12  O6a O    24.3085  -19.6366
            13  O6a O    22.0085  -20.3897
            14  C1a C    17.3331  -16.1986
            15  O1a O    18.5414  -14.0914
            16  C1b C    25.9252  -16.1986
            17  C1b C    27.1335  -16.8874
            18  N1b N    28.3361  -16.1869
            19  C2b C    29.7311  -16.1869
            20  N2a N    30.7234  -17.1792
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13   10  14 1
            14   10  15 1 #Up
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20    4   5 1
            21    6   7 1


entry: C06667
name: --- - Clavamycin A
formula: C16H22N4O9
kcf:
ATOM        29
            1   C1y C    -1.6724    1.6965
            2   N1y N    -1.6759    0.8690
            3   O2x O    -0.8862    1.9483
            4   C1x C    -2.5000    1.6965
            5   C1x C    -0.8897    0.6103
            6   C5x C    -2.5000    0.8724
            7   C1y C    -0.4034    1.2793
            8   O5x O    -3.0897    0.2931
            9   C1c C     0.4172    1.2793
            10  C1c C     1.1345    0.8655
            11  O1a O     0.4138    2.1034
            12  N1b N     1.1379    0.0414
            13  C6a C     1.8483    1.2793
            14  C5a C     1.8552   -0.3724
            15  O6a O     2.5586    0.8724
            16  O6a O     1.8448    2.1034
            17  C1c C     1.8586   -1.1966
            18  O5a O     2.5690    0.0448
            19  C1c C     1.1483   -1.6138
            20  N1a N     2.5724   -1.6069
            21  C1y C     0.4379   -1.2000
            22  O1a O     1.1448   -2.4379
            23  C1x C    -0.0448   -1.8690
            24  O2x O    -0.0483   -0.5379
            25  N1y N    -0.8310   -1.6172
            26  C1y C    -0.8310   -0.7931
            27  C5x C    -1.6621   -1.6207
            28  C1x C    -1.6621   -0.7931
            29  O5x O    -2.2517   -2.2000
BOND        32
            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     6   8 2
            8     7   9 1 #Up
            9     9  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   17  19 1
            19   17  20 1
            20   21  19 1 #Up
            21   19  22 1
            22   21  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 2
            29    4   6 1
            30    5   7 1
            31   25  26 1
            32   27  28 1


entry: C06668
name: --- - Valclavam
formula: C14H23N3O6
kcf:
ATOM        23
            1   C1y C    -2.6241   -0.0621
            2   N1y N    -2.6276   -0.8897
            3   O2x O    -1.8379    0.1897
            4   C1x C    -3.4483   -0.0621
            5   C1x C    -1.8414   -1.1483
            6   C5x C    -3.4483   -0.8897
            7   C1y C    -1.3517   -0.4793
            8   O5x O    -4.0414   -1.4690
            9   C1b C    -0.5310   -0.4793
            10  C1c C     0.1862   -0.8931
            11  C1c C     0.8966   -0.4793
            12  O1a O     0.1793   -1.7172
            13  N1b N     0.8931    0.3448
            14  C6a C     1.6103   -0.8897
            15  C5a C     1.6069    0.7621
            16  O6a O     2.3207   -0.4724
            17  O6a O     1.6069   -1.7138
            18  C1c C     1.6000    1.5862
            19  O5a O     2.3172    0.3483
            20  C1c C     2.3138    2.0035
            21  N1a N     0.8862    2.0000
            22  C1a C     2.3103    2.8276
            23  C1a C     3.0276    1.5897
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     6   8 2
            8     7   9 1 #Up
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   15  19 2
            19   18  20 1
            20   18  21 1 #Up
            21   20  22 1
            22   20  23 1
            23    4   6 1
            24    5   7 1


entry: C06669
name: --- - 1-Carbapen-2-em-3-carboxylic acid
formula: C7H7NO3
kcf:
ATOM        11
            1   N1y N    -0.2862    0.1448
            2   C1y C    -0.2862    0.9724
            3   C2y C     0.5000   -0.1103
            4   C5x C    -1.1103    0.1483
            5   C1x C    -1.1103    0.9724
            6   C1x C     0.5034    1.2241
            7   C2x C     0.9862    0.5552
            8   C6a C     0.7517   -0.8966
            9   O5x O    -1.7000   -0.4310
            10  O6a O     1.5586   -1.0724
            11  O6a O     0.1966   -1.5103
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     8  10 1
            10    8  11 2
            11    4   5 1
            12    6   7 1


entry: C06670
name: --- - 2,4-Dichlorobenzoate
formula: C7H4Cl2O2
kcf:
ATOM        11
            1   C8y C    -0.1310    0.3759
            2   C8y C     0.5862   -0.0379
            3   C8x C    -0.8517   -0.0379
            4   C6a C    -0.1276    1.2034
            5   C8x C     0.5862   -0.8655
            6   X   Cl    1.3000    0.3759
            7   C8x C    -0.8517   -0.8655
            8   O6a O    -0.8483    1.6207
            9   O6a O     0.5897    1.6207
            10  C8y C    -0.1310   -1.2828
            11  X   Cl   -0.1276   -2.1069
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 1
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11    7  10 1


entry: C06671
name: --- - 2,4-Dichlorobenzoyl-CoA
formula: C28H38Cl2N7O17P3S
kcf:
ATOM        58
            1   N4y N     0.1172    2.1655
            2   C1y C    -0.6172    1.9690
            3   C8y C     0.7138    1.6931
            4   C8x C     0.3897    2.8793
            5   C1y C    -0.8448    1.2621
            6   O2x O    -1.2345    2.4207
            7   C8y C     1.3552    2.1069
            8   N5x N     0.7586    0.9345
            9   N5x N     1.1517    2.8414
            10  C1y C    -1.6138    1.2621
            11  O1a O    -0.3931    0.6517
            12  C1y C    -1.8483    1.9793
            13  C8y C     2.0345    1.7690
            14  C8x C     1.4414    0.5897
            15  O2b O    -1.9931    0.7207
            16  C1b C    -2.5586    2.2034
            17  N5x N     2.0759    1.0069
            18  N1a N     2.6931    2.1517
            19  P1b P    -2.7966    0.7276
            20  O2b O    -3.5828    1.7138
            21  O1c O    -3.5345    0.7069
            22  O1c O    -2.8034   -0.0310
            23  O3b O    -2.8586    1.5483
            24  P1b P    -4.8483    1.1724
            25  O2c O    -4.8483   -0.3517
            26  O1c O    -4.8586    1.9138
            27  O3b O    -5.6069    1.1862
            28  P1b P    -4.8483   -1.9138
            29  O2b O    -4.0276   -1.9138
            30  O1c O    -4.8552   -2.7345
            31  O3b O    -5.6000   -1.9138
            32  C1b C    -3.3207   -1.5000
            33  C1d C    -2.6138   -1.9069
            34  C1c C    -1.9000   -1.4966
            35  C1a C    -2.6103   -2.7276
            36  C1a C    -2.6172   -1.0862
            37  C5a C    -1.2414   -1.8759
            38  O1a O    -1.9035   -0.6759
            39  N1b N    -0.5345   -1.4621
            40  O5a O    -1.2448   -2.6966
            41  C1b C     0.1759   -1.8690
            42  C1b C     0.8828   -1.4586
            43  C5a C     1.5931   -1.8655
            44  N1b N     2.3034   -1.4552
            45  O5a O     1.5862   -2.6862
            46  C1b C     3.0138   -1.8621
            47  C1b C     3.7207   -1.4483
            48  S2a S     4.4310   -1.8586
            49  C5a C     5.1517   -1.4448
            50  C8y C     5.1552   -0.6172
            51  O5a O     5.8655   -1.8655
            52  C8y C     5.8724   -0.2069
            53  C8x C     4.4345   -0.2000
            54  C8x C     5.8759    0.6207
            55  X   Cl    6.5828   -0.6241
            56  C8x C     4.4414    0.6310
            57  C8y C     5.1621    1.0414
            58  X   Cl    5.1690    1.8690
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 2
            56   54  57 2
            57   57  58 1
            58    7   9 1
            59   10  12 1
            60   14  17 1
            61   56  57 1


entry: C06672
name: --- - Vanillate - 4-Hydroxy-3-methoxybenzoate - 4-Hydroxy-3-methoxybenzoic acid
formula: C8H8O4
kcf:
ATOM        12
            1   C8y C     0.4759   -0.5517
            2   C8x C     0.4759    0.2759
            3   C8y C    -0.2379   -0.9621
            4   O2a O     1.1897   -0.9621
            5   C8y C    -0.2379    0.6862
            6   C8x C    -0.9552   -0.5517
            7   O1a O    -0.2379   -1.7862
            8   C1a C     1.1897   -1.7862
            9   C8x C    -0.9552    0.2759
            10  C6a C    -0.2379    1.5138
            11  O6a O     0.4793    1.9241
            12  O6a O    -0.9517    1.9241
BOND        12
            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     5   9 1
            9     5  10 1
            10   10  11 1
            11   10  12 2
            12    6   9 2


entry: C06673
name: --- - 4-Carboxy-4'-sulfoazobenzene
formula: C13H10N2O5S
kcf:
ATOM        21
            1   C8y C     0.8966    0.1103
            2   C8x C     1.6138   -0.3034
            3   C8x C     0.8931    0.9414
            4   N2b N     0.1759   -0.3069
            5   C8x C     2.3310    0.1103
            6   C8x C     1.6103    1.3552
            7   N2b N    -0.5414    0.1103
            8   C8y C     2.3310    0.9414
            9   C8y C    -1.2586   -0.3069
            10  S4a S     3.0448    1.3552
            11  C8x C    -1.2586   -1.1345
            12  C8x C    -1.9724    0.1103
            13  O1d O     3.6276    1.9379
            14  O3c O     3.7586    0.9448
            15  O3c O     3.0448    2.1793
            16  C8x C    -1.9724   -1.5483
            17  C8x C    -2.6931   -0.3069
            18  C8y C    -2.6931   -1.1345
            19  C6a C    -3.4069   -1.5483
            20  O6a O    -4.1241   -1.1379
            21  O6a O    -3.4069   -2.3724
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   10  14 2
            14   10  15 2
            15   11  16 2
            16   12  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    6   8 1
            22   17  18 2


entry: C06674
name: --- - 4-Sulfocatechol
formula: C6H6O5S
kcf:
ATOM        12
            1   S4a S    -1.0828   -0.4655
            2   C8y C    -0.3690   -0.0552
            3   O1d O    -1.6655   -1.0517
            4   O3c O    -1.7966   -0.0552
            5   O3c O    -1.0828   -1.2931
            6   C8x C     0.3483   -0.4655
            7   C8x C    -0.3690    0.7724
            8   C8y C     1.0586   -0.0552
            9   C8x C     0.3483    1.1828
            10  C8y C     1.0586    0.7724
            11  O1a O     1.7759   -0.4655
            12  O1a O     1.7759    1.1828
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     2   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12    9  10 2


entry: C06675
name: --- - 3-Sulfomuconate
formula: C6H6O7S
kcf:
ATOM        14
            1   C2c C    -0.5483   -0.1069
            2   C2b C    -0.5483    0.7172
            3   C2b C     0.1655   -0.5172
            4   S4a S    -1.2655   -0.5207
            5   C2b C     0.1655    1.1310
            6   C6a C     0.8793   -0.1069
            7   O1d O    -1.8483   -1.1035
            8   O3c O    -1.9793   -0.1069
            9   O3c O    -1.2621   -1.3448
            10  C6a C     0.8759    0.7172
            11  O6a O     1.5931   -0.5172
            12  O6a O     1.0931   -0.8966
            13  O6a O     1.5931    1.1310
            14  O6a O     1.0862    1.5172
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12   10  13 1
            13   10  14 2


entry: C06676
name: --- - 4-Sulfolactone
formula: C6H6O7S
kcf:
ATOM        14
            1   C2y C     0.2483   -0.5483
            2   C1y C    -0.0069    0.2276
            3   C2x C     1.0655   -0.5483
            4   S4a S    -0.3931   -1.1897
            5   O7x O     0.6586    0.7103
            6   C1b C    -0.7828    0.4793
            7   C7x C     1.3207    0.2276
            8   O1d O    -0.3966   -2.0931
            9   O3c O    -1.1759   -1.1931
            10  O3c O     0.3931   -1.1897
            11  C6a C    -0.9517    1.2759
            12  O7x O     2.0966    0.4793
            13  O6a O    -0.3483    1.8241
            14  O6a O    -1.7276    1.5310
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    6  11 1
            11    7  12 2
            12   11  13 1
            13   11  14 2
            14    5   7 1


entry: C06677
name: --- - Toluene-4-sulfonate - Tosylate
formula: C7H8O3S
kcf:
ATOM        11
            1   S4a S    26.2500  -18.8977
            2   C8y C    26.2500  -17.4715
            3   O1d O    26.2558  -20.2947
            4   C8x C    25.0635  -16.7585
            5   C8x C    27.4307  -16.7585
            6   C8x C    25.0635  -15.3325
            7   C8x C    27.4307  -15.3325
            8   C8y C    26.2500  -14.6194
            9   C1a C    26.2515  -13.2300
            10  O3c O    24.8500  -18.9006
            11  O3c O    27.6500  -18.8948
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   8 2
            9     8   9 1
            10    1  10 2
            11    1  11 2


entry: C06678
name: --- - 4-Sulfobenzyl alcohol - 4-(Hydroxymethyl)benzenesulfonate
formula: C7H8O4S
kcf:
ATOM        12
            1   C8y C    -0.0586   -0.4379
            2   C8x C    -0.7759   -0.0241
            3   C8x C     0.6517   -0.0241
            4   S4a S    -0.0586   -1.2621
            5   C8x C    -0.7759    0.8000
            6   C8x C     0.6517    0.8000
            7   O1d O    -0.0552   -2.2069
            8   O3c O    -0.7724   -1.6759
            9   O3c O     0.6552   -1.6724
            10  C8y C    -0.0586    1.2138
            11  C1b C    -0.0586    2.0379
            12  O1a O     0.6552    2.4483
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10   10  11 1
            11   11  12 1
            12    6  10 2


entry: C06679
name: --- - 4-Sulfobenzaldehyde - 4-Formylbenzenesulfonate
formula: C7H6O4S
kcf:
ATOM        12
            1   C8y C     0.0414   -0.4483
            2   C8x C    -0.6759   -0.0379
            3   C8x C     0.7552   -0.0379
            4   S4a S     0.0414   -1.2759
            5   C8x C    -0.6759    0.7897
            6   C8x C     0.7552    0.7897
            7   O1d O     0.2586   -2.0724
            8   O3c O    -0.6724   -1.6862
            9   O3c O     0.7586   -1.6862
            10  C8y C     0.0414    1.2000
            11  C4a C     0.0414    2.0241
            12  O4a O    -0.6724    2.4379
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10   10  11 1
            11   11  12 2
            12    6  10 2


entry: C06680
name: --- - 4-Hydroxyphthalate
formula: C8H6O5
kcf:
ATOM        13
            1   C8y C     0.0552   -0.4759
            2   C8y C     0.0552    0.3483
            3   C8x C    -0.6586   -0.8897
            4   C6a C     0.7690   -0.8897
            5   C8x C    -0.6586    0.7621
            6   C6a C     0.7690    0.7621
            7   C8x C    -1.3724   -0.4759
            8   O6a O     1.4828   -0.4759
            9   O6a O     0.7690   -1.7138
            10  C8y C    -1.3724    0.3483
            11  O6a O     1.4828    0.3483
            12  O6a O     0.7690    1.5862
            13  O1a O    -2.0897    0.7621
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12   10  13 1
            13    7  10 2


entry: C06681
name: --- - Mitomycin - Mitomycin C
formula: C15H18N4O5
kcf:
ATOM        24
            1   C1z C    26.7169  -18.4881
            2   N1y N    25.8929  -19.6745
            3   C1y C    28.0786  -18.9206
            4   C1y C    25.8929  -17.3543
            5   C2y C    24.5604  -19.2419
            6   C1x C    26.7462  -20.7323
            7   C1y C    28.1020  -20.3289
            8   N1x N    29.3175  -19.6336
            9   C2y C    24.5604  -17.8335
            10  C1b C    26.3079  -16.0277
            11  C5x C    23.3507  -19.9549
            12  C5x C    23.3507  -17.0972
            13  O7a O    25.3552  -14.9992
            14  C2y C    22.0241  -19.2770
            15  O5x O    23.3507  -21.3517
            16  C2y C    22.0767  -17.8453
            17  O5x O    23.3917  -15.7296
            18  C7a C    25.7527  -13.6025
            19  C1a C    20.8553  -19.9842
            20  N1a N    20.8553  -17.1556
            21  N1a N    27.1728  -13.2927
            22  O7a O    24.8409  -12.5563
            23  O2a O    27.4188  -17.2723
            24  C1a C    28.8473  -16.6409
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 2
            22    5   9 2
            23    6   7 1
            24    7   8 1
            25   14  16 2
            26    1  23 1 #Down
            27   23  24 1


entry: C06682
name: --- - DL-Cycloserine
formula: C3H6N2O2
kcf:
ATOM        7
            1   C1y C    25.1757  -19.5477
            2   C5x C    26.3087  -18.7242
            3   C1x C    25.6079  -20.8735
            4   N1a N    23.9551  -18.8411
            5   N1x N    27.4418  -19.5477
            6   O5x O    26.2913  -17.3226
            7   O2x O    27.0036  -20.8735
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   7 1


entry: C06683
name: --- - Ceftriaxone
formula: C18H18N8O7S3
kcf:
ATOM        36
            1   C1y C    24.9886  -14.7694
            2   N1y N    24.9886  -16.0993
            3   C2y C    26.2484  -16.7992
            4   C2y C    27.4383  -16.0993
            5   C1x C    27.4383  -14.7694
            6   S2x S    26.2484  -14.0694
            7   C1y C    23.5887  -14.7694
            8   C5x C    23.5887  -16.0993
            9   N1b N    22.3988  -14.0694
            10  C5a C    21.2089  -14.7694
            11  O5a O    21.2089  -16.0993
            12  O5x O    22.3988  -16.7992
            13  C2c C    20.0190  -14.0694
            14  C1b C    28.6282  -16.8692
            15  C8y C    18.7591  -14.7694
            16  C8x C    17.6392  -13.9295
            17  S2x S    16.5193  -14.7694
            18  C8y C    16.9393  -16.1692
            19  N5x N    18.3392  -16.1692
            20  N2b N    20.0190  -12.5997
            21  O2a O    18.7591  -11.8997
            22  C6a C    26.2484  -18.1991
            23  O6a O    27.4383  -18.9690
            24  O6a O    24.9886  -18.8990
            25  S2a S    29.8181  -16.1692
            26  C8y C    31.0080  -16.8692
            27  N1a N    16.0994  -17.2891
            28  C1a C    17.5692  -12.5997
            29  N5x N    31.0080  -18.2691
            30  C8y C    32.1979  -18.9690
            31  C8y C    33.4578  -18.2691
            32  N4x N    33.4578  -16.8692
            33  N4y N    32.1979  -16.1692
            34  O5x O    32.1979  -20.3689
            35  O5x O    34.6477  -18.9690
            36  C1a C    32.1979  -14.7694
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   20  21 1
            24    3  22 1
            25   22  23 1
            26   22  24 2
            27   14  25 1
            28   25  26 1
            29   18  27 1
            30   21  28 1
            31   26  29 2
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   26  33 1
            37   30  34 2
            38   31  35 2
            39   33  36 1


entry: C06684
name: --- - Valinomycin
formula: C54H90N6O18
kcf:
ATOM        78
            1   C1y C    -3.9517    0.6138
            2   C5x C    -3.7793    1.2931
            3   O7x O    -3.3931   -0.1069
            4   C1c C    -4.6345    0.7138
            5   N1x N    -2.9241    1.6207
            6   O5x O    -4.2621    1.8069
            7   C7x C    -3.9276   -0.7517
            8   C1a C    -4.8862    1.3655
            9   C1a C    -5.0759    0.1724
            10  C1y C    -3.1138    2.5035
            11  C1y C    -3.7345   -1.4345
            12  O7x O    -4.6034   -0.5483
            13  C7x C    -2.6207    3.0103
            14  C1c C    -3.6483    2.9345
            15  N1x N    -2.9966   -1.6862
            16  C1c C    -4.3793   -1.6862
            17  O7x O    -1.7690    3.0379
            18  O7x O    -2.9379    3.7621
            19  C1a C    -3.5414    3.6310
            20  C1a C    -4.3103    2.6862
            21  C5x C    -3.0276   -2.6138
            22  C1a C    -4.4862   -2.3690
            23  C1a C    -4.9345   -1.2448
            24  C1y C    -1.4414    3.7172
            25  C1y C    -2.5069   -3.1069
            26  O5x O    -3.6345   -2.8724
            27  C5x C    -0.7621    3.9138
            28  C1a C    -1.9552    4.3724
            29  O7x O    -1.6655   -2.9414
            30  C1a C    -2.7448   -3.8138
            31  N1x N    -0.1138    3.3207
            32  O5x O    -0.5448    4.5897
            33  C7x C    -1.2966   -3.7690
            34  C1y C     0.6034    3.9414
            35  C1y C    -0.6310   -3.9517
            36  O7x O    -1.6138   -4.3759
            37  C7x C     1.2828    3.7621
            38  C1c C     0.7103    4.6172
            39  N1x N     0.0034   -3.4138
            40  C1c C    -0.7345   -4.6276
            41  O7x O     1.6862    2.9345
            42  O7x O     1.8035    4.2655
            43  C1a C     0.1621    5.0586
            44  C1a C     1.3552    4.8724
            45  C5x C     0.7552   -3.9241
            46  C1a C    -0.1897   -5.0690
            47  C1a C    -1.3828   -4.8793
            48  C1y C     2.4931    3.0966
            49  C1y C     1.4138   -3.7241
            50  O5x O     0.6034   -4.6690
            51  C5x C     3.0000    2.6069
            52  C1c C     2.9310    3.6448
            53  O7x O     1.7724   -2.9172
            54  C1c C     1.6690   -4.3793
            55  N1x N     3.0621    1.6759
            56  O5x O     3.6966    2.8655
            57  C1a C     2.6966    4.2897
            58  C1a C     3.6207    3.5276
            59  C7x C     2.6000   -3.0172
            60  C1a C     1.2276   -4.9241
            61  C1a C     2.3655   -4.4828
            62  C1y C     3.7103    1.4276
            63  C1y C     3.0931   -2.5103
            64  O7x O     2.8517   -3.7862
            65  C7x C     3.9172    0.7448
            66  C1c C     4.3759    1.6759
            67  N1x N     3.1241   -1.5793
            68  C1c C     3.6345   -2.9414
            69  O7x O     3.4276   -0.1069
            70  O7x O     4.5931    0.6276
            71  C1a C     4.4793    2.3621
            72  C1a C     4.9034    1.2345
            73  C5x C     3.7690   -1.3000
            74  C1a C     4.2862   -2.6931
            75  C1a C     3.5345   -3.6379
            76  C1y C     3.9345   -0.6207
            77  O5x O     4.4172   -1.5207
            78  C1a C     4.5931   -0.3103
BOND        78
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9    10   5 1 #Down
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1 #Up
            15   11  16 1
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   14  20 1
            20   15  21 1
            21   16  22 1
            22   16  23 1
            23   17  24 1
            24   21  25 1
            25   21  26 2
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1
            29   25  30 1 #Up
            30   27  31 1
            31   27  32 2
            32   29  33 1
            33   34  31 1 #Up
            34   33  35 1
            35   33  36 2
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   37  41 1
            41   37  42 2
            42   38  43 1
            43   38  44 1
            44   39  45 1
            45   40  46 1
            46   40  47 1
            47   48  41 1 #Down
            48   45  49 1
            49   45  50 2
            50   48  51 1
            51   48  52 1
            52   49  53 1 #Down
            53   49  54 1
            54   51  55 1
            55   51  56 2
            56   52  57 1
            57   52  58 1
            58   53  59 1
            59   54  60 1
            60   54  61 1
            61   62  55 1 #Down
            62   59  63 1
            63   59  64 2
            64   62  65 1
            65   62  66 1
            66   63  67 1 #Up
            67   63  68 1
            68   65  69 1
            69   65  70 2
            70   66  71 1
            71   66  72 1
            72   67  73 1
            73   68  74 1
            74   68  75 1
            75   69  76 1
            76   73  77 2
            77   76  78 1 #Up
            78   73  76 1


entry: C06685
name: --- - Cycloheximide
formula: C15H23NO4
kcf:
ATOM        20
            1   C1y C    22.4512  -14.7698
            2   C1c C    22.4571  -16.1745
            3   C5x C    23.6635  -14.0587
            4   C1x C    21.2331  -14.0704
            5   C1b C    21.2507  -16.8738
            6   O1a O    23.6693  -16.8679
            7   C1y C    23.6576  -12.6601
            8   O5x O    24.8700  -14.7640
            9   C1y C    21.2273  -12.6717
            10  C1y C    20.0442  -16.1802
            11  C1x C    22.4395  -11.9664
            12  C1a C    24.8583  -11.9548
            13  C1a C    20.0092  -11.9664
            14  C1x C    18.8318  -16.8738
            15  C1x C    20.0442  -14.7757
            16  C5x C    17.6197  -16.1802
            17  C5x C    18.8318  -14.0704
            18  N1x N    17.6197  -14.7757
            19  O5x O    16.4015  -16.8679
            20  O5x O    18.8202  -12.6717
BOND        21
            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     4   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 1 #Down
            12    9  13 1 #Up
            13   10  14 1
            14   10  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 2
            20    9  11 1
            21   17  18 1


entry: C06686
name: --- - Griseofulvin
formula: C17H19ClO6
kcf:
ATOM        24
            1   C8x C    28.0700  -15.2600
            2   C8y C    28.0700  -16.6600
            3   C8y C    29.3300  -17.3600
            4   C8y C    30.5200  -16.6600
            5   C8y C    30.5200  -15.2600
            6   C8y C    29.3300  -14.5600
            7   O2x O    31.8500  -17.0800
            8   C1z C    32.6900  -15.9600
            9   C5x C    31.8500  -14.8400
            10  C1y C    33.3900  -17.2200
            11  C1x C    34.7900  -17.2200
            12  C5x C    35.4900  -15.9600
            13  C1x C    34.7900  -14.7700
            14  C1y C    33.3900  -14.7700
            15  O2a O    29.3300  -13.1600
            16  C1a C    28.0700  -12.4600
            17  O2a O    26.8800  -17.3600
            18  C1a C    25.6900  -16.6600
            19  X   Cl   29.3300  -18.7600
            20  O5x O    31.8500  -13.4400
            21  O2a O    33.3900  -13.3700
            22  C1a C    34.5800  -12.6700
            23  O5x O    36.8900  -15.9600
            24  C1a C    33.3900  -18.6200
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    8  14 1
            15    6  15 1
            16   15  16 1
            17    2  17 1
            18   17  18 1
            19    3  19 1
            20    9  20 2
            21   14  21 1
            22   21  22 1
            23   12  23 2
            24    8   9 1 #Up
            25    8   7 1 #Down
            26   10  24 1 #Up


entry: C06687
name: --- - Norfloxacin
formula: C16H18FN3O3
kcf:
ATOM        23
            1   C8y C    22.6983  -16.5436
            2   C8y C    22.6983  -15.1538
            3   N4y N    23.9247  -17.2386
            4   C8x C    21.4721  -17.2386
            5   C8y C    23.9247  -14.4530
            6   C8x C    21.4721  -14.4530
            7   C8x C    25.1509  -16.5436
            8   C1b C    23.9188  -18.6458
            9   C8y C    20.2516  -16.5436
            10  C8y C    25.1509  -15.1538
            11  O5x O    23.9188  -13.0399
            12  C8y C    20.2516  -15.1538
            13  C1a C    22.7042  -19.3349
            14  N1y N    19.0428  -17.2210
            15  C6a C    26.3654  -14.4414
            16  X   F    19.0428  -14.4707
            17  C1x C    17.8398  -16.5202
            18  C1x C    19.0428  -18.6050
            19  O6a O    27.5859  -15.1421
            20  O6a O    26.3597  -13.0283
            21  C1x C    16.6370  -17.2210
            22  C1x C    17.8457  -19.2998
            23  N1x N    16.6370  -18.6108
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23    7  10 2
            24    9  12 1
            25   22  23 1


entry: C06688
name: --- - Rifampicin - Rifampin
formula: C43H58N4O12
kcf:
ATOM        59
            1   C8y C     3.9415  -12.8572
            2   C8y C     3.2449  -11.6375
            3   C8y C     3.2413  -12.4500
            4   C8y C     4.6494  -12.4561
            5   C8y C     2.5412  -12.8542
            6   C5x C     2.5420  -13.6682
            7   C8y C     1.8324  -12.4590
            8   C1y C     1.1348  -11.2404
            9   C8y C     1.8344  -11.6526
            10  C8y C     2.5365  -11.2519
            11  C1y C     1.1414  -10.4316
            12  C1y C     1.8477  -10.0309
            13  C1y C     2.5574   -8.8292
            14  C1y C     1.8559   -9.2236
            15  C1y C     3.2549   -9.2378
            16  O1a O     3.2458  -10.0414
            17  C1y C     3.9536   -8.8460
            18  C2x C     4.6474   -9.2535
            19  C2y C     6.0247  -10.0712
            20  C2x C     6.0305   -9.2708
            21  C2x C     5.3439   -8.8640
            22  C5x C     5.3240  -10.4648
            23  C8y C     3.9299  -11.2361
            24  C8y C     4.6147  -11.6487
            25  N1x N     5.3096  -11.2610
            26  O5x O     3.1174  -14.2428
            27  C1y C     0.4306  -11.6459
            28  C2x C     0.4286  -12.4553
            29  C2x C    -0.2757  -12.8520
            30  O2x O    -0.2813  -13.6591
            31  C1z C     1.1176  -13.6688
            32  O2x O     1.1232  -12.8617
            33  C1a C     1.1125  -14.4792
            34  C1a C     6.7215  -10.4883
            35  O2a O    -0.2741  -11.2352
            36  C1a C    -0.9775  -11.6411
            37  C1a C     0.4292  -10.8333
            38  C1a C     2.5656   -8.0167
            39  C1a C     3.9627   -8.0335
            40  O7a O     0.4428  -10.0175
            41  O1a O     1.1548   -8.8067
            42  C7a C    -0.2667   -9.6125
            43  C1a C    -0.9682  -10.0175
            44  O7a O    -0.2676   -8.8000
            45  O1a O     3.9360  -10.4236
            46  O1a O     2.5292  -10.4375
            47  C1a C     1.1375   -9.6250
            48  O1a O     3.9380  -13.6697
            49  O5x O     4.6283  -10.0458
            50  C2b C     5.3591  -12.8466
            51  N2b N     6.0531  -12.4289
            52  N1y N     6.7670  -12.8194
            53  C1x C     6.7823  -13.6288
            54  C1x C     7.4920  -14.0234
            55  N1y N     8.1901  -13.6015
            56  C1x C     8.1744  -12.7892
            57  C1x C     7.4606  -12.3987
            58  C1a C     8.8998  -13.9962
            59  C1a C     1.8292  -10.8250
BOND        63
            1     5   3 1
            2    15  13 1
            3    13  14 1
            4    28  29 2
            5    29  30 1
            6    31  32 1
            7    30  31 1
            8    31   6 1
            9    14  12 1
            10   31  33 1 #Down
            11    5   7 2
            12   19  34 1
            13    6   5 1
            14   27  35 1 #Down
            15    2  10 1
            16   35  36 1
            17   15  16 1 #Down
            18    8  37 1 #Down
            19   14  41 1 #Down
            20   18  17 1
            21   13  38 1 #Down
            22   17  15 1
            23   17  39 1 #Up
            24   32   7 1
            25   11  40 1 #Up
            26    7   9 1
            27    8  27 1
            28   40  42 1
            29    2   3 2
            30   42  43 1
            31   22  19 1
            32   42  44 2
            33   19  20 2
            34   23  45 1
            35   20  21 1
            36   10  46 1
            37   21  18 2
            38   12  47 1 #Up
            39    3   1 1
            40    1  48 1
            41    1   4 2
            42   22  49 2
            43    4  24 1
            44    4  50 1
            45    9  10 2
            46   50  51 2
            47   23  24 2
            48   51  52 1
            49   24  25 1
            50   25  22 1
            51   12  11 1
            52    6  26 2
            53   11   8 1
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   57  52 1
            60   28  27 1
            61   55  58 1
            62   23   2 1
            63    9  59 1


entry: C06689
name: --- - Vancomycin
formula: C66H75Cl2N9O24
kcf:
ATOM        101
            1   C1y C    28.3883  -25.5444
            2   C1x C    28.3976  -24.2014
            3   O2x O    29.5412  -26.2129
            4   C1z C    29.5596  -23.5491
            5   C1y C    30.7033  -25.5605
            6   C1y C    30.7125  -24.2175
            7   C1a C    28.6312  -22.4623
            8   N1a N    30.5233  -22.4754
            9   C1a C    31.8637  -26.2290
            10  O1a O    31.8821  -23.5653
            11  C8y C    26.1642  -21.2697
            12  C8y C    27.3216  -20.6019
            13  C8y C    25.0064  -20.6092
            14  O2a O    26.1725  -22.6054
            15  C8x C    27.3143  -19.2588
            16  O2x O    28.4718  -21.2624
            17  C8x C    24.9991  -19.2736
            18  O2x O    23.8416  -21.2624
            19  C1y C    25.0117  -24.3714
            20  C8y C    26.1493  -18.5911
            21  C8y C    29.6368  -20.5945
            22  C8y C    22.6765  -20.6019
            23  C1y C    25.0117  -25.7144
            24  O2x O    23.8469  -23.7037
            25  C1y C    26.1821  -16.4749
            26  C8y C    29.6368  -19.2588
            27  C8x C    30.7944  -21.2549
            28  C8y C    21.5191  -21.2624
            29  C8x C    22.6691  -19.2588
            30  C1y C    23.8616  -26.3972
            31  C1y C    22.6819  -24.3863
            32  C5x C    27.2622  -15.7996
            33  N1x N    24.9621  -15.8069
            34  C8x C    30.7944  -18.5835
            35  X   Cl   28.4718  -18.5762
            36  C8x C    31.9445  -20.5945
            37  C8x C    20.3613  -20.6092
            38  X   Cl   21.5115  -22.5981
            39  C8x C    21.5042  -18.5911
            40  C1y C    22.6891  -25.7368
            41  O1a O    23.8542  -27.7254
            42  N1x N    28.4273  -16.4749
            43  O5x O    27.2549  -14.4639
            44  C5x C    23.8043  -16.4822
            45  C8y C    31.9445  -19.2588
            46  C8y C    20.3541  -19.2736
            47  O1a O    21.5241  -26.3897
            48  C1y C    29.5774  -15.7996
            49  C1y C    22.6469  -15.8145
            50  O5x O    23.7971  -17.8179
            51  C1y C    33.0947  -18.5762
            52  C1y C    19.1890  -18.5911
            53  C8y C    29.5848  -14.4639
            54  C5x C    30.7350  -16.4673
            55  N1x N    21.4893  -16.4898
            56  C1y C    33.0872  -16.4749
            57  O1a O    34.2522  -19.2515
            58  C1y C    19.1816  -16.4971
            59  O1a O    18.0240  -19.2588
            60  C8x C    30.7425  -13.7960
            61  C8x C    28.4200  -13.7960
            62  N1x N    31.8924  -15.7921
            63  C5x C    20.3392  -15.8218
            64  C5x C    34.2449  -15.7996
            65  N1b N    18.0166  -15.8293
            66  C8y C    30.7425  -12.4530
            67  C8x C    28.4200  -12.4603
            68  O5x O    20.4016  -14.4861
            69  N1x N    34.2374  -14.4639
            70  O5x O    35.4024  -16.4749
            71  C5a C    16.8590  -16.4898
            72  C8y C    31.9073  -11.7999
            73  C8y C    29.5774  -11.7850
            74  C1y C    33.0723  -13.7960
            75  C1c C    15.7014  -15.8218
            76  O5a O    16.8516  -17.8252
            77  C8y C    33.0650  -12.4603
            78  C8y C    31.9000  -10.4569
            79  C6a C    35.3134  -12.5124
            80  C1b C    15.6941  -14.4861
            81  N1b N    14.5364  -16.4822
            82  C8x C    34.2225  -11.7850
            83  C8x C    33.0502   -9.7816
            84  O1a O    30.7350   -9.7816
            85  C8y C    34.2152  -10.4420
            86  O1a O    35.3652   -9.7595
            87  O5x O    30.7384  -17.8345
            88  O1a O    29.6421  -10.3894
            89  O6a O    36.5042  -13.2054
            90  O6a O    35.2479  -11.1478
            91  C1a C    14.5335  -17.8344
            92  C1c C    14.5080  -13.8109
            93  C1a C    13.2901  -14.5237
            94  C1a C    14.4994  -12.4576
            95  C1b C    22.6432  -13.6297
            96  C5a C    23.8178  -12.9471
            97  N1a N    24.9910  -13.6202
            98  O5a O    23.8141  -11.5616
            99  C1b C    21.4879  -23.7063
            100 O1a O    20.3248  -24.3871
            101 O2a O    26.6300  -26.4003
BOND        110
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Up
            7     4   8 1 #Down
            8     5   9 1 #Down
            9     6  10 1 #Down
            10    5   6 1
            11   11  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   19  14 1 #Up
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 2
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   24  31 1
            31   25  32 1
            32   25  33 1 #Up
            33   26  34 2
            34   26  35 1
            35   27  36 1
            36   28  37 2
            37   28  38 1
            38   29  39 1
            39   30  40 1
            40   30  41 1 #Up
            41   32  42 1
            42   32  43 2
            43   33  44 1
            44   34  45 1
            45   37  46 1
            46   40  47 1 #Down
            47   42  48 1
            48   44  49 1
            49   44  50 2
            50   45  51 1
            51   46  52 1
            52   48  53 1
            53   48  54 1 #Down
            54   49  55 1
            55   51  56 1
            56   51  57 1 #Down
            57   52  58 1
            58   52  59 1 #Up
            59   53  60 1
            60   53  61 2
            61   54  62 1
            62   55  63 1
            63   56  64 1
            64   58  65 1 #Up
            65   60  66 2
            66   61  67 1
            67   63  68 2
            68   64  69 1
            69   64  70 2
            70   65  71 1
            71   66  72 1
            72   66  73 1
            73   69  74 1
            74   71  75 1
            75   71  76 2
            76   72  77 2
            77   72  78 1
            78   74  79 1 #Up
            79   75  80 1
            80   75  81 1 #Down
            81   77  82 1
            82   78  83 2
            83   78  84 1
            84   82  85 2
            85   85  86 1
            86   17  20 2
            87   31  40 1
            88   36  45 2
            89   39  46 2
            90   56  62 1 #Down
            91   58  63 1 #Down
            92   67  73 2
            93   74  77 1
            94   83  85 1
            95   54  87 2
            96   73  88 1
            97   79  89 1
            98   79  90 2
            99   81  91 1
            100  80  92 1
            101  92  93 1
            102  92  94 1
            103  49  95 1 #Up
            104  95  96 1
            105  96  97 1
            106  96  98 2
            107  31  99 1 #Up
            108  99 100 1
            109  23 101 1 #Down
            110   1 101 1 #Up


entry: C06690
name: --- - Candicidin D - FR-008-III
formula: C59H84N2O18
kcf:
ATOM        79
            1   C1y C    36.4516  -18.9115
            2   O2x O    35.7307  -18.4990
            3   C1y C    35.0110  -18.9134
            4   C1y C    35.0121  -19.7444
            5   C1y C    35.7329  -20.1611
            6   C1y C    36.4527  -19.7425
            7   O2a O    37.1682  -18.5031
            8   O1a O    34.2891  -20.1531
            9   N1a N    35.7340  -20.9903
            10  O1a O    37.1677  -20.1583
            11  C1a C    34.2918  -18.5018
            12  C8y C    24.2958  -18.5167
            13  C8x C    23.5792  -18.9250
            14  C8x C    23.5745  -19.7498
            15  C8y C    24.2864  -20.1663
            16  C8x C    25.0031  -19.7580
            17  C8x C    25.0078  -18.9332
            18  C1y C    37.8786  -16.4391
            19  C1y C    38.5966  -16.0221
            20  O2x O    37.1579  -16.0255
            21  C1x C    37.8786  -17.2626
            22  C1y C    38.5966  -15.1986
            23  C6a C    39.3138  -16.4357
            24  C1z C    37.1579  -15.1986
            25  C1y C    37.1648  -17.6762
            26  C1x C    37.8786  -14.7850
            27  O1a O    39.3103  -14.7816
            28  C1x C    36.4475  -14.7885
            29  O1a O    37.1544  -14.3715
            30  C2x C    36.4544  -17.2695
            31  C1y C    35.7337  -15.2020
            32  C2x C    35.7406  -17.6796
            33  C1x C    35.0158  -14.7919
            34  O1a O    35.7337  -16.0290
            35  C2x C    35.0268  -17.2772
            36  C1y C    34.3020  -15.2055
            37  C2x C    34.3089  -17.6906
            38  C1x C    33.5883  -14.7954
            39  C2x C    33.5951  -17.2806
            40  C1y C    32.8779  -15.2130
            41  C2x C    32.8848  -17.6941
            42  C1x C    32.1599  -14.8030
            43  C2x C    32.1710  -17.2841
            44  C5x C    31.4461  -15.2165
            45  C2x C    31.4530  -17.6975
            46  C1x C    30.7323  -14.8065
            47  O5x O    31.4461  -16.0435
            48  C2x C    30.7392  -17.2875
            49  C1x C    30.0185  -15.2199
            50  C2x C    30.0254  -17.7010
            51  C1x C    29.3040  -14.8099
            52  C2x C    29.3151  -17.2909
            53  C5x C    28.5902  -15.2234
            54  C2x C    28.5936  -17.7044
            55  C1x C    27.8764  -14.8134
            56  O5x O    28.5902  -16.0504
            57  C2x C    27.8799  -17.2944
            58  C7x C    27.1626  -15.2268
            59  C2x C    27.1661  -17.7079
            60  O7x O    27.1626  -16.0539
            61  O7x O    26.4447  -14.8134
            62  C1y C    26.4447  -17.2944
            63  C1y C    26.4447  -16.4674
            64  C1a C    25.7358  -17.7079
            65  O1a O    32.8830  -16.0380
            66  O1a O    34.2958  -16.0292
            67  C1c C    25.7292  -16.0542
            68  C1b C    25.0167  -16.4625
            69  C1c C    24.3042  -16.0500
            70  C1c C    23.5917  -16.4583
            71  O1a O    22.8792  -16.0458
            72  C1a C    25.7250  -15.2292
            73  C1a C    24.3000  -15.2250
            74  C1b C    23.5875  -17.2833
            75  O6a O    40.0250  -16.0167
            76  O6a O    39.5250  -17.2292
            77  C5a C    24.3000  -17.6958
            78  O5a O    25.0150  -17.2842
            79  N1a N    24.2817  -20.9913
BOND        82
            1     7   1 1
            2     1   2 1
            3    18  19 1
            4    18  20 1
            5    18  21 1
            6    19  22 1
            7    19  23 1
            8    20  24 1
            9    21  25 1
            10   22  26 1
            11   22  27 1
            12   24  28 1
            13   24  29 1
            14   25   7 1
            15   25  30 1
            16   28  31 1
            17   30  32 2
            18   31  33 1
            19   31  34 1
            20   32  35 1
            21   33  36 1
            22   35  37 2
            23   36  38 1
            24   37  39 1
            25   38  40 1
            26   39  41 2
            27   40  42 1
            28   41  43 1
            29   42  44 1
            30   43  45 2
            31   44  46 1
            32   44  47 2
            33   45  48 1
            34   46  49 1
            35   48  50 2
            36   49  51 1
            37   50  52 1
            38   51  53 1
            39   52  54 2
            40   53  55 1
            41   53  56 2
            42   54  57 1
            43   55  58 1
            44   57  59 2
            45   58  60 1
            46   58  61 2
            47   59  62 1
            48   60  63 1
            49   62  64 1
            50   24  26 1
            51   62  63 1
            52    4   8 1 #Down
            53   40  65 1
            54   12  13 2
            55   36  66 1
            56   13  14 1
            57   63  67 1
            58   14  15 2
            59   67  68 1
            60   15  16 1
            61   68  69 1
            62   16  17 2
            63   69  70 1
            64   17  12 1
            65   70  71 1
            66    2   3 1
            67   67  72 1
            68    5   9 1 #Up
            69   69  73 1
            70    3   4 1
            71   70  74 1
            72    6  10 1 #Up
            73   23  75 2
            74    4   5 1
            75   23  76 1
            76    3  11 1 #Up
            77   74  77 1
            78   77  12 1
            79    5   6 1
            80   77  78 2
            81    6   1 1
            82   15  79 1


entry: C06691
name: --- - Actinorhodine - Actinorhodin
formula: C32H26O14
kcf:
ATOM        46
            1   C8y C     3.5948  -45.2961
            2   C8y C     3.8991  -45.8283
            3   C8y C     3.9018  -44.7708
            4   C5x C     2.9835  -45.2927
            5   C8y C     4.5105  -45.8318
            6   C5x C     3.5914  -46.3570
            7   C8y C     4.5098  -44.7742
            8   O1a O     3.5914  -44.2352
            9   C2y C     2.6758  -45.8214
            10  O5x O     2.6723  -44.7570
            11  C8y C     4.8113  -45.3030
            12  O1a O     4.8113  -46.3570
            13  C2x C     2.9801  -46.3536
            14  O5x O     3.8957  -46.8823
            15  C1y C     4.8210  -44.2483
            16  C2y C     2.0609  -45.8214
            17  C1x C     5.4193  -45.3023
            18  O2x O     5.4254  -44.2552
            19  C1a C     4.5105  -43.7126
            20  C5x C     1.7504  -45.2892
            21  C2x C     1.7539  -46.3605
            22  C1y C     5.7263  -44.7805
            23  C8y C     1.1363  -45.2927
            24  O5x O     2.0582  -44.7578
            25  C5x C     1.1391  -46.3605
            26  C1b C     6.3376  -44.7805
            27  C8y C     0.8320  -45.8283
            28  C8y C     0.8286  -44.7605
            29  O5x O     0.8320  -46.8885
            30  C6a C     6.6419  -44.2448
            31  C8y C     0.2103  -45.8283
            32  C8y C     0.2103  -44.7639
            33  O1a O     1.1294  -44.2255
            34  O6a O     7.2533  -44.2448
            35  O6a O     6.3349  -43.7195
            36  C8y C    -0.0932  -45.2961
            37  O1a O    -0.0967  -46.3570
            38  C1y C    -0.0898  -44.2318
            39  C1x C    -0.7081  -45.2961
            40  O2x O    -0.7046  -44.2318
            41  C1a C     0.2076  -43.6961
            42  C1y C    -1.0158  -44.7639
            43  C1b C    -1.6299  -44.7570
            44  C6a C    -1.9411  -44.2255
            45  O6a O    -2.5525  -44.2255
            46  O6a O    -1.6333  -43.6969
BOND        51
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    9  16 1
            16   11  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1 #Down
            26   23  27 1
            27   23  28 2
            28   25  29 2
            29   26  30 1
            30   27  31 2
            31   28  32 1
            32   28  33 1
            33   30  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1
            37   32  38 1
            38   36  39 1
            39   38  40 1
            40   38  41 1 #Down
            41   39  42 1
            42   42  43 1 #Up
            43   43  44 1
            44   44  45 1
            45   44  46 2
            46    7  11 2
            47    9  13 2
            48   18  22 1
            49   25  27 1
            50   32  36 2
            51   40  42 1


entry: C06692
name: --- - Polyoxin B
formula: C17H25N5O13
kcf:
ATOM        35
            1   C1y C     2.0690   -0.2552
            2   N4y N     2.8552   -0.0034
            3   O2x O     1.3931    0.2552
            4   C1y C     1.8241   -1.0207
            5   C8x C     3.0448    0.7931
            6   C8y C     3.4552   -0.5655
            7   C1y C     0.7276   -0.2414
            8   C1y C     0.9862   -1.0207
            9   O1a O     2.2310   -1.7345
            10  C8y C     3.8310    1.0379
            11  N4x N     4.2483   -0.3276
            12  O5x O     3.2724   -1.3759
            13  C1c C    -0.0759   -0.0207
            14  O1a O     0.7310   -1.8276
            15  C8y C     4.4276    0.4690
            16  C1b C     4.0207    1.8414
            17  N1b N    -0.7897   -0.4345
            18  C6a C    -0.0793    0.8034
            19  O5x O     5.2172    0.7069
            20  O1a O     4.8138    2.0621
            21  C5a C    -1.5000   -0.0207
            22  O6a O     0.5034    1.3897
            23  O6a O    -0.6690    1.3897
            24  C1c C    -2.2138   -0.4345
            25  O5a O    -1.5069    0.8034
            26  C1c C    -2.9276   -0.0207
            27  N1a N    -2.2172   -1.2586
            28  C1c C    -3.6379   -0.4345
            29  O1a O    -2.9310    0.8034
            30  C1b C    -4.3517   -0.0207
            31  O1a O    -3.6414   -1.2586
            32  O7a O    -5.0621   -0.4345
            33  C7a C    -5.7759   -0.0207
            34  N1a N    -6.4931   -0.4310
            35  O7a O    -5.7793    0.8034
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     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   13  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   18  23 2
            23   21  24 1
            24   21  25 2
            25   24  26 1
            26   24  27 1
            27   26  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 1
            31   30  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35    7   8 1
            36   11  15 1


entry: C06693
name: --- - Monensin
formula: C36H62O11
kcf:
ATOM        47
            1   C1z C    20.4952  -15.9886
            2   O2x O    21.8322  -16.9986
            3   O2x O    19.8178  -17.1539
            4   C1x C    21.1664  -14.8115
            5   C1x C    19.8237  -14.8244
            6   C1z C    23.1880  -15.9827
            7   C1y C    18.4750  -17.1481
            8   C1x C    22.5095  -14.8115
            9   C1y C    18.4867  -14.8244
            10  C1y C    24.5308  -15.9827
            11  C1c C    17.7906  -18.3122
            12  C1y C    17.8094  -15.9827
            13  O1a O    17.8035  -13.6415
            14  O2x O    25.9216  -16.9986
            15  C1x C    25.2023  -14.8056
            16  C1c C    16.4419  -18.3122
            17  C1a C    18.4562  -19.4777
            18  C1a C    16.4536  -15.9710
            19  C1z C    27.2224  -15.9710
            20  C1x C    26.5451  -14.8056
            21  C1c C    15.7646  -19.4777
            22  O2a O    15.7646  -17.1353
            23  C1y C    28.5724  -15.9710
            24  C1b C    27.8823  -14.7998
            25  C6a C    14.4160  -19.4777
            26  C1a C    16.4303  -20.6421
            27  C1a C    14.4160  -17.1353
            28  O2x O    29.9444  -16.9273
            29  O6a O    13.7258  -20.6421
            30  O6a O    13.4525  -18.5142
            31  C1y C    31.2583  -15.9653
            32  C1x C    30.5808  -14.7998
            33  C1y C    32.6010  -15.9653
            34  O2x O    33.2666  -17.1294
            35  C1y C    33.2852  -14.7998
            36  C1z C    34.6167  -17.1353
            37  C1x C    34.6224  -14.8056
            38  C1a C    32.5953  -13.6298
            39  C1y C    35.2938  -15.9769
            40  C1b C    35.9944  -17.1294
            41  O1a O    34.6036  -18.5142
            42  C1a C    36.6426  -15.9710
            43  O1a O    36.6904  -18.3239
            44  C1a C    29.2145  -13.4469
            45  C1a C    23.1797  -17.5358
            46  C1y C    29.2781  -14.7853
            47  C1a C    27.1716  -13.5984
BOND        51
            1    10  14 1
            2    10  15 1
            3    11  16 1
            4    11  17 1 #Up
            5    12  18 1 #Down
            6    19  14 1
            7    15  20 1
            8    16  21 1
            9    16  22 1 #Down
            10   19  23 1
            11   19  24 1 #Down
            12   21  25 1
            13   21  26 1 #Down
            14   22  27 1
            15   23  28 1
            16   23  46 1
            17   25  29 1
            18   25  30 2
            19   28  31 1
            20   46  32 1
            21   31  33 1
            22   33  34 1
            23   33  35 1
            24   34  36 1
            25   35  37 1
            26   35  38 1 #Up
            27   36  39 1
            28   36  40 1 #Down
            29   36  41 1 #Up
            30   39  42 1 #Up
            31   40  43 1
            32    6   8 1
            33    9  12 1
            34   19  20 1
            35   31  32 1
            36   37  39 1
            37    1   2 1 #Up
            38    1   3 1
            39    1   4 1 #Down
            40    1   5 1
            41    6   2 1
            42   46  44 1 #Up
            43    7   3 1
            44    4   8 1
            45    5   9 1
            46    6  45 1 #Down
            47    6  10 1
            48    7  11 1
            49    7  12 1
            50    9  13 1 #Up
            51   24  47 1


entry: C06694
name: --- - Fusidic acid
formula: C31H48O6
kcf:
ATOM        37
            1   C1x C    25.2000  -17.0100
            2   C1y C    25.2000  -18.4100
            3   C1y C    26.3900  -19.1100
            4   C1y C    27.6500  -18.4100
            5   C1z C    27.6500  -17.0100
            6   C1x C    26.3900  -16.3100
            7   C1x C    28.8400  -19.1100
            8   C1x C    30.0300  -18.4100
            9   C1z C    30.0300  -17.0100
            10  C1y C    28.8400  -16.3100
            11  C1z C    31.2900  -16.3100
            12  C1y C    31.2900  -14.9100
            13  C1x C    30.0300  -14.2100
            14  C1y C    28.8400  -14.9100
            15  C1x C    32.6200  -16.7300
            16  C1y C    33.3900  -15.6100
            17  C2y C    32.6200  -14.4900
            18  O1a O    24.0100  -19.1100
            19  C1a C    26.3900  -20.5100
            20  C1a C    30.0300  -15.8900
            21  O1a O    27.6500  -14.2100
            22  C1a C    27.6500  -15.6100
            23  C1a C    31.2900  -17.7100
            24  O7a O    34.7900  -15.6100
            25  C2c C    32.6200  -12.8800
            26  C1b C    33.8100  -12.1800
            27  C6a C    31.4300  -12.1800
            28  O6a O    30.2400  -12.8800
            29  O6a O    31.4300  -10.7800
            30  C1b C    35.0000  -12.8800
            31  C2b C    36.1900  -12.1800
            32  C2c C    37.3800  -12.8800
            33  C1a C    38.5700  -12.1800
            34  C1a C    37.3800  -14.2800
            35  C7a C    35.4900  -16.8000
            36  C1a C    36.8900  -16.8000
            37  O7a O    34.7900  -17.9900
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Down
            22    3  19 1 #Down
            23    9  20 1 #Down
            24   14  21 1 #Down
            25    5  22 1 #Up
            26   11  23 1 #Up
            27   16  24 1 #Up
            28   17  25 2
            29   25  26 1
            30   25  27 1
            31   27  28 1
            32   27  29 2
            33   26  30 1
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   32  34 1
            38   24  35 1
            39   35  36 1
            40   35  37 2


entry: C06695
name: --- - 2-Oxazolidinone
formula: C3H5NO2
kcf:
ATOM        6
            1   C7x C     0.4241    0.1448
            2   N1x N     0.1690   -0.6414
            3   O7x O    -0.2448    0.6310
            4   O7x O     1.2172    0.3621
            5   C1x C    -0.6552   -0.6414
            6   C1x C    -0.9138    0.1448
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   6 1


entry: C06697
name: --- - Arsenite
formula: AsO3
kcf:
ATOM        4
            1   Z   As   13.9672   -7.9552
            2   O0  O    13.3159   -7.5789 #-
            3   O0  O    14.8579   -7.5667 #-
            4   O0  O    13.9672   -8.7083 #-
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C06701
name: --- - Phosphonate - Phosphorous acid - Phosphonic acid
formula: PH3O3
kcf:
ATOM        4
            1   P1b P     0.0000    0.0000
            2   O1c O    -0.7138   -0.4138
            3   O1c O     0.7138   -0.4138
            4   O3b O     0.0000    0.8241
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2


entry: C06711
name: --- - Fluoren-9-ol - 9-Fluorenol - 9-Hydroxyfluorene - Diphenylene carbinol
formula: C13H10O
kcf:
ATOM        14
            1   C8y C    -0.5172   -0.2345
            2   C8y C     0.2690   -0.4966
            3   C8y C    -0.5103    0.5897
            4   C8x C    -1.2241   -0.6552
            5   C8y C     0.7621    0.1690
            6   C8x C     0.6034   -1.2517
            7   C1y C     0.2759    0.8414
            8   C8x C    -1.2241    1.0035
            9   C8x C    -1.9448   -0.2379
            10  C8x C     1.5793    0.0759
            11  C8x C     1.4241   -1.3414
            12  O1a O     0.5414    1.6276
            13  C8x C    -1.9448    0.5897
            14  C8x C     1.9103   -0.6793
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14    5   7 1
            15    9  13 2
            16   11  14 1


entry: C06712
name: --- - Fluoren-9-one - 9-Fluorenone
formula: C13H8O
kcf:
ATOM        14
            1   C8y C    -0.4172   -0.3862
            2   C8y C     0.4103   -0.3862
            3   C8y C    -0.6690    0.4034
            4   C8x C    -0.9655   -1.0035
            5   C8y C     0.6724    0.4000
            6   C8x C     0.9621   -1.0069
            7   C5x C     0.0034    0.8897
            8   C8x C    -1.4828    0.5724
            9   C8x C    -1.7724   -0.8310
            10  C8x C     1.4828    0.5655
            11  C8x C     1.7724   -0.8345
            12  O5x O     0.0034    1.7172
            13  C8x C    -2.0310   -0.0414
            14  C8x C     2.0310   -0.0552
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    8  13 2
            13   10  14 2
            14    5   7 1
            15    9  13 1
            16   11  14 1


entry: C06714
name: --- - 3-Hydroxypimeloyl-CoA - 3-Hydroxypimelyl-CoA
formula: C28H46N7O20P3S
kcf:
ATOM        59
            1   N4y N    -0.3345    1.6138
            2   C1y C    -0.9414    1.4172
            3   C8y C     0.7621    1.6138
            4   C8x C    -0.3345    2.2517
            5   O2x O    -1.4586    1.7931
            6   C1y C    -1.1414    0.8103
            7   C8y C     0.7655    2.2517
            8   N5x N     1.3138    1.2931
            9   N5x N     0.2172    2.5724
            10  C1y C    -1.9759    1.4172
            11  C1y C    -1.7793    0.8103
            12  O1a O    -0.7655    0.3000
            13  C8y C     1.3207    2.5690
            14  C8x C     1.8655    1.6103
            15  C1b C    -2.5828    1.6172
            16  O2b O    -2.1069    0.3276
            17  N5x N     1.8690    2.2483
            18  N1a N     1.3207    3.2034
            19  O2b O    -3.5000    1.1379
            20  P1b P    -2.9483    0.3276
            21  P1b P    -4.1345    1.1379
            22  O1c O    -3.6138    0.3276
            23  O1c O    -2.9483    1.0690
            24  O3b O    -2.9483   -0.3138
            25  O2c O    -4.1310   -0.0379
            26  O1c O    -4.1379    1.7759
            27  O3b O    -4.7724    1.1414
            28  P1b P    -4.1414   -1.2931
            29  O2b O    -3.5034   -1.2931
            30  O1c O    -4.1448   -1.9310
            31  O3b O    -4.7793   -1.2931
            32  C1b C    -2.9552   -0.9724
            33  C1d C    -2.4035   -1.2931
            34  C1c C    -1.8552   -0.9724
            35  C1a C    -2.4035   -1.9310
            36  C1a C    -2.4069   -0.6586
            37  C5a C    -1.3035   -1.2931
            38  O1a O    -1.8552   -0.3379
            39  N1b N    -0.7552   -0.9724
            40  O5a O    -1.3035   -1.9310
            41  C1b C    -0.2034   -1.2931
            42  C1b C     0.3448   -0.9724
            43  C5a C     0.8966   -1.2931
            44  N1b N     1.4448   -0.9724
            45  O5a O     0.8966   -1.9310
            46  C1b C     1.9966   -1.2931
            47  C1b C     2.5448   -0.9724
            48  S2a S     3.0966   -1.2931
            49  C5a C     3.6448   -0.9724
            50  C1b C     4.1966   -1.2931
            51  O5a O     3.6448   -0.3379
            52  C1c C     4.7448   -0.9724
            53  C1b C     5.2966   -1.2931
            54  O1a O     4.7448   -0.3379
            55  C1b C     5.8448   -0.9724
            56  C1b C     6.3965   -1.2931
            57  C6a C     6.9448   -0.9724
            58  O6a O     6.9448   -0.3379
            59  O6a O     7.4965   -1.2931
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    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 1
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   57  59 2
            59    7   9 1
            60   10  11 1
            61   14  17 1


entry: C06715
name: --- - 3-Oxopimeloyl-CoA - 3-Ketopimelyl-CoA
formula: C28H44N7O20P3S
kcf:
ATOM        59
            1   N4y N    -0.3345    1.6138
            2   C1y C    -0.9414    1.4172
            3   C8y C     0.7621    1.6138
            4   C8x C    -0.3345    2.2552
            5   O2x O    -1.4586    1.7966
            6   C1y C    -1.1414    0.8138
            7   C8y C     0.7655    2.2552
            8   N5x N     1.3138    1.2931
            9   N5x N     0.2172    2.5724
            10  C1y C    -1.9759    1.4172
            11  C1y C    -1.7793    0.8138
            12  O1a O    -0.7655    0.3000
            13  C8y C     1.3207    2.5690
            14  C8x C     1.8655    1.6103
            15  C1b C    -2.5828    1.6172
            16  O2b O    -2.1069    0.3276
            17  N5x N     1.8690    2.2483
            18  N1a N     1.3207    3.2034
            19  O2b O    -3.5000    1.1414
            20  P1b P    -2.9483    0.3276
            21  P1b P    -4.1345    1.1414
            22  O1c O    -3.6172    0.3276
            23  O1c O    -2.9483    1.0724
            24  O3b O    -2.9483   -0.3138
            25  O2c O    -4.1241   -0.1414
            26  O1c O    -4.1379    1.7793
            27  O3b O    -4.7724    1.1448
            28  P1b P    -4.1414   -1.2897
            29  O2b O    -3.5034   -1.2897
            30  O1c O    -4.1448   -1.9276
            31  O3b O    -4.7793   -1.2897
            32  C1b C    -2.9552   -0.9724
            33  C1d C    -2.4035   -1.2897
            34  C1c C    -1.8552   -0.9724
            35  C1a C    -2.4035   -1.9276
            36  C1a C    -2.4069   -0.6552
            37  C5a C    -1.3035   -1.2897
            38  O1a O    -1.8552   -0.3379
            39  N1b N    -0.7552   -0.9724
            40  O5a O    -1.3035   -1.9276
            41  C1b C    -0.2034   -1.2897
            42  C1b C     0.3448   -0.9724
            43  C5a C     0.8966   -1.2897
            44  N1b N     1.4448   -0.9724
            45  O5a O     0.8966   -1.9276
            46  C1b C     1.9966   -1.2897
            47  C1b C     2.5448   -0.9724
            48  S2a S     3.0966   -1.2897
            49  C5a C     3.6448   -0.9724
            50  C1b C     4.1966   -1.2897
            51  O5a O     3.6448   -0.3379
            52  C5a C     4.7448   -0.9724
            53  C1b C     5.2966   -1.2897
            54  O5a O     4.7448   -0.3379
            55  C1b C     5.8448   -0.9724
            56  C1b C     6.3965   -1.2897
            57  C6a C     6.9448   -0.9724
            58  O6a O     6.9448   -0.3379
            59  O6a O     7.4965   -1.2897
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    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   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   57  59 2
            59    7   9 1
            60   10  11 1
            61   14  17 1


entry: C06717
name: --- - Mycothiol
formula: C17H30N2O12S
kcf:
ATOM        32
            1   C1y C     3.6583   -6.4625
            2   C1y C     4.3750   -6.8792
            3   C1y C     5.0927   -6.4642
            4   C1y C     5.0936   -5.6367
            5   C1y C     4.3770   -5.2242
            6   C1y C     3.6593   -5.6350
            7   C1y C     0.7917   -7.2958
            8   C1y C     0.7917   -8.1250
            9   C1y C     1.5120   -8.5417
            10  C1y C     2.2282   -8.1250
            11  C1y C     2.2282   -7.2958
            12  O2x O     1.5120   -6.8833
            13  O2a O     2.9430   -6.8839
            14  N1b N     2.9430   -8.5411
            15  O1a O     0.0732   -8.5420
            16  C1b C     0.0732   -6.8830
            17  O1a O     1.5131   -9.3708
            18  O1a O    -0.6500   -7.2875
            19  O1a O     4.3780   -4.3951
            20  O1a O     5.8108   -6.8817
            21  O1a O     4.3740   -7.7083
            22  O1a O     2.9412   -5.2217
            23  O1a O     5.8128   -5.2251
            24  C5a C     2.9375   -9.3667
            25  C1c C     3.6542   -9.7792
            26  N1b N     4.3733   -9.3675
            27  C1b C     3.6532  -10.6083
            28  C5a C     5.0914   -9.7809
            29  C1a C     5.8106   -9.3692
            30  O5a O     5.0905  -10.6100
            31  O5a O     2.2214   -9.7764
            32  S1a S     2.9340  -11.0241
BOND        33
            1     7  16 1 #Up
            2     3   4 1
            3     9  17 1 #Up
            4     4   5 1
            5    16  18 1
            6     1  13 1 #Up
            7     5   6 1
            8     5  19 1 #Up
            9     7   8 1
            10    3  20 1 #Up
            11    8   9 1
            12    2  21 1 #Up
            13    9  10 1
            14    6  22 1 #Down
            15   10  11 1
            16    4  23 1 #Down
            17   11  12 1
            18   14  24 1
            19   12   7 1
            20   24  25 1
            21    6   1 1
            22   25  26 1
            23   11  13 1 #Down
            24   25  27 1 #Up
            25   26  28 1
            26   10  14 1 #Down
            27   28  29 1
            28    1   2 1
            29   28  30 2
            30    8  15 1 #Down
            31   24  31 2
            32    2   3 1
            33   27  32 1


entry: C06718
name: --- - S-Formylmycothiol
formula: C18H30N2O13S
kcf:
ATOM        34
            1   C1y C    30.6118  -18.1304
            2   C1y C    31.8229  -18.8345
            3   C1y C    33.0357  -18.1332
            4   C1y C    33.0372  -16.7349
            5   C1y C    31.8263  -16.0379
            6   C1y C    30.6135  -16.7320
            7   C1y C    25.7678  -19.5385
            8   C1y C    25.7678  -20.9397
            9   C1y C    26.9850  -21.6438
            10  C1y C    28.1952  -20.9397
            11  C1y C    28.1952  -19.5385
            12  O2x O    26.9850  -18.8414
            13  O2a O    29.4031  -18.8424
            14  N1b N    29.4031  -21.6428
            15  O1a O    24.5537  -21.6443
            16  C1b C    24.5537  -18.8409
            17  O1a O    26.9868  -23.0448
            18  O1a O    23.3316  -19.5245
            19  O1a O    31.8280  -14.6369
            20  O1a O    34.2491  -18.8387
            21  O1a O    31.8212  -20.2355
            22  O1a O    29.4001  -16.0337
            23  O1a O    34.2525  -16.0394
            24  C5a C    29.3938  -23.0379
            25  C1c C    30.6049  -23.7349
            26  N1b N    31.8200  -23.0392
            27  C1b C    30.6032  -25.1360
            28  C5a C    33.0335  -23.7378
            29  C1a C    34.2488  -23.0421
            30  O5a O    33.0319  -25.1388
            31  O5a O    28.1837  -23.7302
            32  S2a S    29.3879  -25.8386
            33  C4a C    29.3888  -27.2300
            34  O4a O    28.1852  -27.9259
BOND        35
            1     7  16 1 #Up
            2     3   4 1
            3     9  17 1 #Up
            4     4   5 1
            5    16  18 1
            6     1  13 1 #Up
            7     5   6 1
            8     5  19 1 #Up
            9     7   8 1
            10    3  20 1 #Up
            11    8   9 1
            12    2  21 1 #Up
            13    9  10 1
            14    6  22 1 #Down
            15   10  11 1
            16    4  23 1 #Down
            17   11  12 1
            18   14  24 1
            19   12   7 1
            20   24  25 1
            21    6   1 1
            22   25  26 1
            23   11  13 1 #Down
            24   25  27 1 #Up
            25   26  28 1
            26   10  14 1 #Down
            27   28  29 1
            28    1   2 1
            29   28  30 2
            30    8  15 1 #Down
            31   24  31 2
            32    2   3 1
            33   27  32 1
            34   32  33 1
            35   33  34 2


entry: C06719
name: --- - Dihydrophloroglucinol
formula: C6H8O3
kcf:
ATOM        9
            1   C1y C     0.0000    0.8310
            2   C1x C     0.7172    0.4138
            3   C1x C    -0.7207    0.4138
            4   O1a O     0.0034    1.6586
            5   C5x C     0.7172   -0.4172
            6   C2y C    -0.7207   -0.4172
            7   C2x C     0.0000   -0.8276
            8   O5x O     1.4379   -0.8276
            9   O1a O    -1.4379   -0.8276
BOND        9
            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     5   8 2
            8     6   9 1
            9     6   7 2


entry: C06720
formula: C8H10O4
name:
--- 
- 1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate
- 1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate

kcf:
ATOM        12
            1   C1z C    -0.2448    0.1310
            2   C1y C     0.5828    0.1448
            3   C2x C    -0.6448   -0.5724
            4   C6a C    -0.9828    0.5793
            5   O1a O    -0.2448    0.9828
            6   C2y C     1.0035   -0.5517
            7   O1a O     0.9862    0.8483
            8   C2x C    -0.2276   -1.2690
            9   O6a O    -1.6483    0.2034
            10  O6a O    -1.0000    1.3000
            11  C2x C     0.5931   -1.2586
            12  C1a C     1.8276   -0.5414
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    6  11 2
            11    6  12 1
            12    8  11 1


entry: C06721
name: --- - cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene
formula: C12H10O2S
kcf:
ATOM        15
            1   C8y C    -0.2172    0.0172
            2   C8y C     0.5517   -0.2586
            3   C8y C    -0.2069    0.8621
            4   C1y C    -0.9172   -0.3931
            5   C8y C     1.0379    0.4103
            6   C8x C     0.8690   -1.0414
            7   S2x S     0.5690    1.1069
            8   C2x C    -0.9103    1.2966
            9   C1y C    -1.6138    0.0448
            10  O1a O    -0.9138   -1.2414
            11  C8x C     1.8448    0.3000
            12  C8x C     1.6759   -1.1517
            13  C2x C    -1.6103    0.8897
            14  O1a O    -2.3241   -0.3690
            15  C8x C     2.1621   -0.4759
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    6  12 2
            12    8  13 2
            13    9  14 1 #Down
            14   11  15 2
            15    5   7 1
            16    9  13 1
            17   12  15 1


entry: C06722
name: --- - 1,2-Dihydroxydibenzothiophene
formula: C12H8O2S
kcf:
ATOM        15
            1   C8y C    -0.2103    0.0448
            2   C8y C     0.5241   -0.3276
            3   C8y C    -0.0793    0.8621
            4   C8y C    -0.9862   -0.2517
            5   C8y C     1.1138    0.2483
            6   C8x C     0.7310   -1.1241
            7   S2x S     0.7379    0.9862
            8   C8x C    -0.7241    1.3862
            9   C8y C    -1.6310    0.2690
            10  O1a O    -1.1172   -1.0690
            11  C8x C     1.9035    0.0310
            12  C8x C     1.5276   -1.3483
            13  C8x C    -1.5000    1.0897
            14  O1a O    -2.4035   -0.0276
            15  C8x C     2.1138   -0.7690
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    8  13 2
            13    9  14 1
            14   11  15 2
            15    5   7 1
            16    9  13 1
            17   12  15 1


entry: C06723
name: --- - 6-Carboxyhex-2-enoyl-CoA - 2,3-Didehydro-pimeloyl-CoA
formula: C28H44N7O19P3S
kcf:
ATOM        58
            1   N4y N    -0.2034    1.8724
            2   C1y C    -0.7759    1.7207
            3   C8y C     0.2621    1.5035
            4   C8x C     0.0103    2.4241
            5   O2x O    -1.2552    2.0690
            6   C1y C    -0.9517    1.1655
            7   C8y C     0.7621    1.8241
            8   N5x N     0.2931    0.9103
            9   N5x N     0.6034    2.3966
            10  C1y C    -1.7379    1.7276
            11  C1y C    -1.5517    1.1655
            12  O1a O    -0.6000    0.6931
            13  C8y C     1.2931    1.5621
            14  C8x C     0.8276    0.6414
            15  C1b C    -2.2897    1.9000
            16  O2b O    -1.8483    0.7448
            17  N5x N     1.3241    0.9690
            18  N1a N     1.8035    1.8586
            19  O2b O    -3.0862    1.5207
            20  P1b P    -2.4724    0.7483
            21  P1b P    -4.0724    1.1000
            22  O1c O    -3.0517    0.7345
            23  O1c O    -2.4793    0.1586
            24  O3b O    -2.5207    1.3897
            25  O2c O    -4.0759   -0.0931
            26  O1c O    -4.0828    1.6759
            27  O3b O    -4.6655    1.1069
            28  P1b P    -4.0759   -1.3069
            29  O2b O    -3.4345   -1.3069
            30  O1c O    -4.0793   -1.9483
            31  O3b O    -4.6586   -1.3069
            32  C1b C    -2.8828   -0.9862
            33  C1d C    -2.3310   -1.3035
            34  C1c C    -1.7759   -0.9828
            35  C1a C    -2.3310   -1.9448
            36  C1a C    -2.3345   -0.6655
            37  C5a C    -1.2621   -1.2793
            38  O1a O    -1.7793   -0.3414
            39  N1b N    -0.7103   -0.9552
            40  O5a O    -1.2655   -1.9172
            41  C1b C    -0.1586   -1.2759
            42  C1b C     0.3931   -0.9517
            43  C5a C     0.9448   -1.2724
            44  N1b N     1.5000   -0.9483
            45  O5a O     0.9414   -1.9138
            46  C1b C     2.0552   -1.2690
            47  C1b C     2.6069   -0.9448
            48  S2a S     3.1586   -1.2655
            49  C5a C     3.7103   -0.9414
            50  C2b C     4.2621   -1.2621
            51  O5a O     3.7069   -0.3034
            52  C2b C     4.8172   -0.9379
            53  C1b C     5.3759   -1.2621
            54  C1b C     5.9345   -0.9379
            55  C1b C     6.4931   -1.2621
            56  C6a C     7.0517   -0.9379
            57  O6a O     7.6103   -1.2621
            58  O6a O     7.0517   -0.2931
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    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 2
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   56  58 2
            58    7   9 1
            59   10  11 1
            60   14  17 1


entry: C06725
name: --- - 5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline
formula: C10H9NO3
kcf:
ATOM        14
            1   C8y C    -0.1034   -0.2345
            2   C8y C    -0.1034    0.5931
            3   C8y C    -0.8172   -0.6517
            4   C8x C     0.6138   -0.6448
            5   N4x N     0.6138    1.0069
            6   C8x C    -0.8241    1.0035
            7   C8y C    -1.5379   -0.2448
            8   O1a O    -0.8103   -1.4828
            9   C8y C     1.3310   -0.2345
            10  C8y C     1.3310    0.5931
            11  C8x C    -1.5379    0.5862
            12  O1a O    -2.2552   -0.6586
            13  C1a C     2.0517   -0.6448
            14  O5x O     2.0483    1.0103
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 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 2
            14    7  11 1
            15    9  10 1


entry: C06726
name: --- - 5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline
formula: C10H11NO3
kcf:
ATOM        14
            1   C8y C    -0.1069   -0.2345
            2   C8y C    -0.1034    0.5931
            3   C1y C    -0.8172   -0.6483
            4   C8x C     0.6103   -0.6517
            5   N4x N     0.6172    1.0069
            6   C2x C    -0.8172    1.0103
            7   C1y C    -1.5379   -0.2345
            8   O1a O    -0.8172   -1.4759
            9   C8y C     1.3310   -0.2414
            10  C8y C     1.3345    0.5862
            11  C2x C    -1.5379    0.5931
            12  O1a O    -2.2586   -0.6483
            13  C1a C     2.0483   -0.6586
            14  O5x O     2.0552    1.0000
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 2
            14    7  11 1
            15    9  10 1


entry: C06727
formula: C8H12O2
name:
--- 
- cis-1,2-Dihydro-3-ethylcatechol
- cis-2,3-Dihydroxy-2,3-dihydroethylbenzene
- cis-3-Ethyl-cyclohexa-3,5-diene-1,2-diol

kcf:
ATOM        10
            1   C2y C     4.7112  -11.8781
            2   C1y C     5.4250  -12.2954
            3   C2x C     3.9940  -12.2885
            4   C1b C     4.7147  -11.0505
            5   C1y C     5.4250  -13.1230
            6   O1a O     6.1457  -11.8850
            7   C2x C     3.9871  -13.1195
            8   C1a C     4.0043  -10.6230
            9   C2x C     4.7043  -13.5333
            10  O1a O     6.1388  -13.5402
BOND        10
            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     5   9 1
            9     5  10 1 #Up
            10    7   9 2


entry: C06728
name: --- - 3-Ethylcatechol - 2,3-Dihydroxyethylbenzene - 3-Ethyl-benzene-1,2-diol
formula: C8H10O2
kcf:
ATOM        10
            1   C8y C    -0.2172    0.4517
            2   C8y C     0.5000    0.0448
            3   C8x C    -0.9310    0.0310
            4   C1b C    -0.2276    1.2793
            5   C8y C     0.5103   -0.7828
            6   O1a O     1.2138    0.4655
            7   C8x C    -0.9276   -0.7966
            8   C1a C    -0.9448    1.6965
            9   C8x C    -0.2034   -1.2034
            10  O1a O     1.2310   -1.1897
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     4   8 1
            8     5   9 1
            9     5  10 1
            10    7   9 2


entry: C06729
formula: C8H10O4
name:
--- 
- cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate
- 4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid

kcf:
ATOM        12
            1   C1z C    -0.3552    0.0069
            2   C1y C     0.3621    0.4103
            3   C2x C    -0.3655   -0.8241
            4   C6a C    -1.0690    0.4241
            5   O1a O    -0.3586    0.8310
            6   C2x C     1.0759   -0.0103
            7   O1a O     0.3690    1.2345
            8   C2x C     0.3448   -1.2483
            9   O6a O    -1.7931    0.0207
            10  O6a O    -1.0621    1.2552
            11  C2y C     1.0690   -0.8379
            12  C1a C     1.7828   -1.2655
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    6  11 2
            11   11  12 1
            12    8  11 1


entry: C06730
formula: C7H8O2
name:
--- 
- 4-Methylcatechol
- 3,4-Dihydroxytoluene
- 1,2-Dihydroxy-4-methylbenzene
- 4-Methyl-1,2-benzenediol

kcf:
ATOM        9
            1   C8y C     0.5517    0.3276
            2   C8y C     0.5621   -0.4966
            3   C8x C    -0.1690    0.7310
            4   O1a O     1.2586    0.7517
            5   C8x C    -0.1483   -0.9172
            6   O1a O     1.2828   -0.9000
            7   C8y C    -0.8759    0.3069
            8   C8x C    -0.8655   -0.5172
            9   C1a C    -1.5966    0.7103
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: C06731
name: --- - 1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate
formula: C8H10O4
kcf:
ATOM        12
            1   C1z C    -0.0483    0.0897
            2   C2y C    -0.7655   -0.3241
            3   C1y C     0.6655   -0.3241
            4   C6a C    -0.0483    0.9138
            5   O1a O     0.5310    0.6759
            6   C2x C    -0.7655   -1.1483
            7   C1a C    -1.4793    0.0897
            8   C2x C     0.6655   -1.1483
            9   O1a O     1.3793    0.0897
            10  O6a O    -0.7621    1.3276
            11  O6a O     0.6690    1.3241
            12  C2x C    -0.0483   -1.5621
BOND        12
            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
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    8  12 2


entry: C06732
name: --- - alpha,beta-Didehydrotryptophan
formula: C11H10N2O2
kcf:
ATOM        15
            1   C8y C     1.1897    0.2172
            2   C8y C    -0.1862    0.2000
            3   C8y C     1.2000   -0.5724
            4   C8x C     1.8655    0.6172
            5   C2b C    -0.8690    0.6000
            6   C8x C    -0.1759   -0.5931
            7   N4x N     0.5138   -0.9793
            8   C8x C     1.8862   -0.9586
            9   C8x C     2.5517    0.2345
            10  C2c C    -1.5586    0.2000
            11  C8x C     2.5621   -0.5552
            12  C6a C    -2.2448    0.6000
            13  N1a N    -1.5586   -0.5931
            14  O6a O    -2.9310    0.2000
            15  O6a O    -2.2448    1.3897
BOND        16
            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    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15    6   7 1
            16    9  11 1


entry: C06733
name: --- - 8'-apo-beta-Carotenol
formula: C30H42O
kcf:
ATOM        31
            1   C2y C    -0.6621  -10.7039
            2   C2y C    -0.6621  -11.5371
            3   C1z C    -1.3799  -10.2970
            4   C2b C     0.0482  -10.2970
            5   C1x C    -1.3799  -11.9516
            6   C1a C     0.0482  -11.9516
            7   C1x C    -2.0947  -10.7039
            8   C1a C    -0.9799   -9.5716
            9   C1a C    -1.5996   -9.4887
            10  C2b C     0.7625  -10.7039
            11  C1x C    -2.0947  -11.5336
            12  C2c C     1.4762  -10.2970
            13  C2b C     2.1898  -10.7039
            14  C1a C     1.4762   -9.4714
            15  C2b C     2.9083  -10.2970
            16  C2b C     3.6220  -10.7039
            17  C2c C     4.3398  -10.2970
            18  C2b C     5.0534  -10.7039
            19  C1a C     4.3398   -9.4714
            20  C2b C     5.7637  -10.2970
            21  C2b C     6.4815  -10.7039
            22  C2b C     7.1951  -10.2970
            23  C2c C     7.9171  -10.7039
            24  C2b C     8.6307  -10.2970
            25  C1a C     7.9171  -11.5336
            26  C2b C     9.3410  -10.7039
            27  C2b C    10.0587  -10.2970
            28  C2c C    10.7766  -10.7039
            29  C1b C    11.4867  -10.2970
            30  C1a C    10.7766  -11.5336
            31  O1a O    12.2004  -10.7039
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31    7  11 1


entry: C06734
name: --- - 14'-apo-beta-Carotenal
formula: C22H30O
kcf:
ATOM        23
            1   C2y C     0.8546   -4.2497
            2   C2y C     0.8546   -5.0829
            3   C1z C     0.1368   -3.8428
            4   C2b C     1.5649   -3.8428
            5   C1x C     0.1368   -5.4974
            6   C1a C     1.5649   -5.4974
            7   C1x C    -0.5780   -4.2497
            8   C1a C     0.5368   -3.1174
            9   C1a C    -0.0829   -3.0345
            10  C2b C     2.2792   -4.2497
            11  C1x C    -0.5780   -5.0794
            12  C2c C     2.9929   -3.8428
            13  C2b C     3.7065   -4.2497
            14  C1a C     2.9929   -3.0172
            15  C2b C     4.4250   -3.8428
            16  C2b C     5.1387   -4.2497
            17  C2c C     5.8565   -3.8428
            18  C2b C     6.5701   -4.2497
            19  C1a C     5.8565   -3.0172
            20  C2b C     7.2804   -3.8428
            21  C2b C     7.9982   -4.2497
            22  C4a C     8.7118   -3.8428
            23  O4a O     9.4240   -4.2592
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21   21  22 1
            22    7  11 1
            23   22  23 2


entry: C06735
name: --- - Aminoacetaldehyde
formula: C2H5NO
kcf:
ATOM        4
            1   C1b C    19.2956  -13.3554
            2   C4a C    20.5073  -14.0578
            3   N1a N    18.0840  -14.0578
            4   O4a O    20.5073  -15.4567
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 2


entry: C06736
name: --- - (E)-11-Tetradecenoyl-CoA - (11E)-Tetradecenoyl-CoA
formula: C35H60N7O17P3S
kcf:
ATOM        63
            1   N4y N    -0.7897    1.5414
            2   C1y C    -1.2379    1.4241
            3   C8y C    -0.4241    1.2552
            4   C8x C    -0.6207    1.9793
            5   C1y C    -1.3759    0.9897
            6   O2x O    -1.6138    1.7000
            7   C8y C    -0.0310    1.5069
            8   N5x N    -0.3966    0.7897
            9   N5x N    -0.1552    1.9552
            10  C1y C    -1.8483    0.9897
            11  O1a O    -1.1000    0.6172
            12  C1y C    -1.9931    1.4310
            13  C8y C     0.3862    1.3000
            14  C8x C     0.0207    0.5759
            15  O2b O    -2.0793    0.6586
            16  C1b C    -2.4276    1.5655
            17  N5x N     0.4103    0.8345
            18  N1a N     0.7897    1.5310
            19  P1b P    -2.5690    0.6621
            20  O2b O    -3.0517    1.2690
            21  O1c O    -3.0241    0.6517
            22  O1c O    -2.5724    0.1966
            23  O3b O    -2.6069    1.1655
            24  P1b P    -3.8276    0.9345
            25  O2c O    -3.8276    0.0000
            26  O1c O    -3.8345    1.3897
            27  O3b O    -4.2897    0.9414
            28  P1b P    -3.8276   -0.9552
            29  O2b O    -3.3241   -0.9552
            30  O1c O    -3.8310   -1.4552
            31  O3b O    -4.2862   -0.9552
            32  C1b C    -2.8931   -0.7000
            33  C1d C    -2.4586   -0.9517
            34  C1c C    -2.0241   -0.6966
            35  C1a C    -2.4586   -1.4552
            36  C1a C    -2.4621   -0.4483
            37  C5a C    -1.6172   -0.9310
            38  O1a O    -2.0276   -0.1966
            39  N1b N    -1.1862   -0.6759
            40  O5a O    -1.6207   -1.4345
            41  C1b C    -0.7517   -0.9276
            42  C1b C    -0.3207   -0.6759
            43  C5a C     0.1138   -0.9241
            44  N1b N     0.5483   -0.6724
            45  O5a O     0.1103   -1.4276
            46  C1b C     0.9862   -0.9241
            47  C1b C     1.4172   -0.6690
            48  S2a S     1.8517   -0.9207
            49  C5a C     2.2862   -0.6655
            50  C1b C     2.7241   -0.9138
            51  O5a O     2.2828   -0.1655
            52  C1b C     3.1586   -0.6586
            53  C1b C     3.6000   -0.9069
            54  C1b C     4.0345   -0.6517
            55  C1b C     4.4759   -0.9000
            56  C1b C     4.9138   -0.6448
            57  C1b C     5.3517   -0.8931
            58  C1b C     5.7897   -0.6345
            59  C1b C     6.2310   -0.8828
            60  C2b C     6.6655   -0.6276
            61  C2b C     7.1069   -0.8759
            62  C1b C     7.5448   -0.6172
            63  C1a C     7.9862   -0.8690
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 2
            61   61  62 1
            62   62  63 1
            63    7   9 1
            64   10  12 1
            65   14  17 1


entry: C06737
name: --- - (Z)-11-Tetradecenoyl-CoA - (11Z)-Tetradecenoyl-CoA
formula: C35H60N7O17P3S
kcf:
ATOM        63
            1   N4y N    -0.7862    1.5310
            2   C1y C    -1.2345    1.4103
            3   C8y C    -0.4241    1.2448
            4   C8x C    -0.6207    1.9621
            5   C1y C    -1.3724    0.9793
            6   O2x O    -1.6069    1.6862
            7   C8y C    -0.0310    1.4966
            8   N5x N    -0.3966    0.7828
            9   N5x N    -0.1552    1.9414
            10  C1y C    -1.8414    0.9793
            11  O1a O    -1.0966    0.6103
            12  C1y C    -1.9828    1.4172
            13  C8y C     0.3793    1.2897
            14  C8x C     0.0172    0.5690
            15  O2b O    -2.0724    0.6517
            16  C1b C    -2.4172    1.5552
            17  N5x N     0.4069    0.8276
            18  N1a N     0.7793    1.5207
            19  P1b P    -2.5586    0.6552
            20  O2b O    -3.0379    1.2586
            21  O1c O    -3.0103    0.6448
            22  O1c O    -2.5621    0.1931
            23  O3b O    -2.5966    1.1552
            24  P1b P    -3.8103    0.9276
            25  O2c O    -3.8103   -0.0034
            26  O1c O    -3.8172    1.3793
            27  O3b O    -4.2724    0.9345
            28  P1b P    -3.8103   -0.9517
            29  O2b O    -3.3103   -0.9517
            30  O1c O    -3.8138   -1.4517
            31  O3b O    -4.2655   -0.9517
            32  C1b C    -2.8793   -0.7000
            33  C1d C    -2.4483   -0.9483
            34  C1c C    -2.0172   -0.6966
            35  C1a C    -2.4483   -1.4483
            36  C1a C    -2.4517   -0.4483
            37  C5a C    -1.6138   -0.9276
            38  O1a O    -2.0172   -0.1966
            39  N1b N    -1.1828   -0.6759
            40  O5a O    -1.6172   -1.4276
            41  C1b C    -0.7517   -0.9276
            42  C1b C    -0.3207   -0.6759
            43  C5a C     0.1103   -0.9241
            44  N1b N     0.5448   -0.6724
            45  O5a O     0.1069   -1.4241
            46  C1b C     0.9759   -0.9207
            47  C1b C     1.4069   -0.6690
            48  S2a S     1.8379   -0.9207
            49  C5a C     2.2690   -0.6655
            50  C1b C     2.7069   -0.9138
            51  O5a O     2.2655   -0.1655
            52  C1b C     3.1379   -0.6586
            53  C1b C     3.5759   -0.9069
            54  C1b C     4.0103   -0.6517
            55  C1b C     4.4483   -0.9000
            56  C1b C     4.8828   -0.6448
            57  C1b C     5.3207   -0.8897
            58  C1b C     5.7552   -0.6345
            59  C1b C     6.1931   -0.8828
            60  C2b C     6.6276   -0.6276
            61  C2b C     7.1310   -0.6276
            62  C1b C     7.5690   -0.8793
            63  C1a C     8.0035   -0.6276
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 2
            61   61  62 1
            62   62  63 1
            63    7   9 1
            64   10  12 1
            65   14  17 1


entry: C06738
name: --- - cis-p-Coumarate
formula: C9H8O3
kcf:
ATOM        12
            1   C8y C     0.0000   -0.5517
            2   C8x C    -0.7138   -0.9621
            3   C8x C     0.0000    0.2759
            4   C2b C     0.7138   -0.9621
            5   C8x C    -1.4276   -0.5517
            6   C8x C    -0.7138    0.6862
            7   C2b C     1.4276   -0.5483
            8   C8y C    -1.4276    0.2759
            9   C6a C     1.4276    0.2759
            10  O1a O    -2.1414    0.6862
            11  O6a O     0.7138    0.6862
            12  O6a O     2.1414    0.6897
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 2
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12    6   8 1


entry: C06742
name: --- - 2-(2-Hydroxyphenyl)benzenesulfinate - 2'-Hydroxybiphenyl-2-sulfinate
formula: C12H10O3S
kcf:
ATOM        16
            1   C8y C     0.2207    0.3897
            2   C8y C    -0.4931   -0.0241
            3   C8y C     0.9414   -0.0207
            4   C8x C     0.2172    1.2172
            5   C8y C    -1.2103    0.3828
            6   C8x C    -0.4897   -0.8552
            7   C8x C     1.6586    0.3931
            8   S4a S     0.9414   -0.8517
            9   C8x C     0.9345    1.6379
            10  C8x C    -1.9276   -0.0310
            11  O1a O    -1.2103    1.2138
            12  C8x C    -1.2034   -1.2724
            13  C8x C     1.6552    1.2207
            14  O1d O     1.6621   -1.2655
            15  O3c O     0.2241   -1.2690
            16  C8x C    -1.9241   -0.8586
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1
            14    8  15 2
            15   10  16 2
            16    9  13 1
            17   12  16 1


entry: C06743
name: --- - Poly(ADPribose)
formula: (C15H21N5O13P2)n
kcf:
ATOM        37
            1   C1y C     2.5000    0.3310
            2   N4y N     3.4517    0.5586
            3   C1y C     2.2621   -0.3552
            4   O2x O     1.8759    0.7931
            5   C8y C     4.0310    0.1552
            6   C8x C     3.7138    1.3172
            7   C1y C     1.5103   -0.3552
            8   O1a O     2.7000   -0.9690
            9   C1y C     1.2759    0.3621
            10  C8y C     4.7000    0.6517
            11  N5x N     4.1000   -0.6172
            12  N5x N     4.4966    1.3138
            13  O1a O     1.2690   -1.0690
            14  Z   *     3.0759   -2.2276
            15  C1b C     0.5586    0.5966
            16  C8y C     5.3828    0.3483
            17  C8x C     4.8241   -0.9379
            18  O2b O    -0.0069    0.0897
            19  N5x N     5.4724   -0.4586
            20  N1a N     5.9862    0.7966
            21  P1b P    -0.7655    0.0897
            22  O2c O    -1.5207    0.0897
            23  O1c O    -0.7690   -0.6690
            24  O3b O    -0.7690    0.8483
            25  P1b P    -2.2793    0.0931
            26  O2b O    -3.0345    0.0931
            27  O1c O    -2.2828   -0.6621
            28  O3b O    -2.2828    0.8517
            29  C1b C    -3.4966    0.7034
            30  C1y C    -4.2103    0.4724
            31  C1y C    -4.4586   -0.2483
            32  O2x O    -4.8207    0.9172
            33  C1y C    -5.2241   -0.2483
            34  O1a O    -4.0069   -0.8621
            35  C1x C    -5.4517    0.4586
            36  O1a O    -5.6690   -0.8621
            37  Z   *    -6.2897    0.6621
BOND        40
            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     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 2
            17   15  18 1
            18   16  19 2
            19   16  20 1
            20   18  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   30  29 1 #Down
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   33  36 1 #Up
            36   35  37 1
            37    7   9 1
            38   10  12 1
            39   17  19 1
            40   33  35 1


entry: C06746
name: --- - N-Acetylphenylethylamine - N-(2-Phenylethyl)-acetamide
formula: C10H13NO
kcf:
ATOM        12
            1   C8y C    -0.7759    0.1690
            2   C1b C    -0.0621    0.5828
            3   C8x C    -1.4931    0.5793
            4   C8x C    -0.7724   -0.6552
            5   C1b C     0.6552    0.1724
            6   C8x C    -2.2034    0.1621
            7   C8x C    -1.4828   -1.0690
            8   N1b N     1.3690    0.5897
            9   C8x C    -2.2000   -0.6621
            10  C5a C     2.0828    0.1793
            11  C1a C     2.7966    0.5931
            12  O5a O     2.0862   -0.6448
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   10  12 2
            12    7   9 2


entry: C06747
name: --- - Phenylmethanesulfonyl fluoride - Benzenemethanesulfonyl fluoride - PMSF
formula: C7H7FO2S
kcf:
ATOM        11
            1   C8y C     0.2483   -0.2414
            2   C1b C    -0.4655   -0.6552
            3   C8x C     0.2483    0.5828
            4   C8x C     0.9655   -0.6552
            5   S4a S    -1.1793   -0.2414
            6   C8x C     0.9655    0.9966
            7   C8x C     1.6759   -0.2414
            8   O3c O    -1.7690   -0.8241
            9   O3c O    -0.5966    0.3448
            10  X   F    -1.7690    0.3448
            11  C8x C     1.6759    0.5828
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 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7  11 1


entry: C06748
name: --- - Isopropylamine - 2-Aminopropane - Monoisopropylamine - 2-Propanamine
formula: C3H9N
kcf:
ATOM        4
            1   C1c C     0.0000    0.0000
            2   C1a C    -0.7138    0.4138
            3   C1a C     0.0000   -0.8241
            4   N1a N     0.7138    0.4138
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C06749
name: --- - 6-Hydroxycyclohex-1-enecarbonyl-CoA - 6-Hydroxycyclohex-1-ene-1-carboxyl-CoA
formula: C28H44N7O18P3S
kcf:
ATOM        57
            1   N4y N     0.0103    2.0069
            2   C1y C    -0.7172    1.7690
            3   C8y C     1.3276    2.0069
            4   C8x C     0.0103    2.7724
            5   C1y C    -0.9552    1.0483
            6   O2x O    -1.3345    2.2241
            7   C8y C     1.3310    2.7724
            8   N5x N     1.9897    1.6241
            9   N5x N     0.6724    3.1552
            10  C1y C    -1.7207    1.0483
            11  O1a O    -0.5034    0.4310
            12  C1y C    -1.9517    1.7690
            13  C8y C     1.9931    3.1517
            14  C8x C     2.6483    2.0000
            15  O2b O    -2.1103    0.4655
            16  C1b C    -2.6828    2.0103
            17  N5x N     2.6517    2.7690
            18  N1a N     1.9966    3.9103
            19  P1b P    -3.1207    0.4655
            20  O2b O    -3.7793    1.4379
            21  O1c O    -3.9207    0.4655
            22  O1c O    -3.1207    1.3552
            23  O3b O    -3.1207   -0.3034
            24  P1b P    -4.5448    1.4379
            25  O2c O    -4.5310   -0.0966
            26  O1c O    -4.5483    2.2034
            27  O3b O    -5.3069    1.4448
            28  P1b P    -4.5517   -1.4759
            29  O2b O    -3.7828   -1.4759
            30  O1c O    -4.5552   -2.2414
            31  O3b O    -5.3172   -1.4759
            32  C1b C    -3.1276   -1.0931
            33  C1d C    -2.4655   -1.4759
            34  C1c C    -1.8103   -1.0931
            35  C1a C    -2.4655   -2.2414
            36  C1a C    -2.4724   -0.7172
            37  C5a C    -1.1483   -1.4759
            38  O1a O    -1.8103   -0.3310
            39  N1b N    -0.4897   -1.0931
            40  O5a O    -1.1483   -2.2414
            41  C1b C     0.1690   -1.4759
            42  C1b C     0.8276   -1.0931
            43  C5a C     1.4862   -1.4759
            44  N1b N     2.1448   -1.0931
            45  O5a O     1.4862   -2.2414
            46  C1b C     2.8034   -1.4759
            47  C1b C     3.4621   -1.0931
            48  S2a S     4.1138   -1.4724
            49  C5a C     4.8379   -1.0759
            50  C2y C     5.5414   -1.4897
            51  O5a O     4.8483   -0.2586
            52  C1y C     5.5345   -2.3103
            53  C2x C     6.2552   -1.0897
            54  C1x C     6.2379   -2.7241
            55  O1a O     4.8207   -2.7103
            56  C1x C     6.9586   -1.5069
            57  C1x C     6.9517   -2.3241
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   56  57 1


entry: C06751
name: --- - Prenyl-L-cysteine - S-Prenyl-L-cysteine
formula: C8H15NO2S
comment: generic compound
kcf:
ATOM        12
            1   C1b C    24.4677  -16.4960
            2   S2a S    25.6848  -17.1981
            3   C1c C    23.2567  -17.1981
            4   C1b C    26.8960  -16.4960
            5   C6a C    22.0455  -16.4960
            6   N1a N    23.2567  -18.5965
            7   C2b C    28.1071  -17.1981
            8   O6a O    20.8344  -17.1981
            9   O6a O    22.0455  -15.0975
            10  C2c C    29.3183  -16.4960
            11  C1a C    30.5295  -17.1981
            12  C1a C    29.3183  -15.0975
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 2
            10   10  11 1
            11   10  12 1


entry: C06752
name: --- - 1,2-Dichloroethane - Ethylene dichloride - Glycol dichloride - Dutch liquid
formula: C2H4Cl2
kcf:
ATOM        4
            1   C1b C    -0.3552   -0.2069
            2   C1b C     0.3552    0.2069
            3   X   Cl   -1.0724    0.2069
            4   X   Cl    1.0724   -0.2069
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1


entry: C06753
name: --- - 2-Chloroethanol - Ethylene chlorohydrin - Glycol chlorohydrin
formula: C2H5ClO
kcf:
ATOM        4
            1   C1b C     0.3621    0.2069
            2   C1b C    -0.3621   -0.2069
            3   O1a O     1.0759   -0.2034
            4   X   Cl   -1.0759    0.2034
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1


entry: C06754
name: --- - Chloroacetaldehyde - 2-Chloroethanal
formula: C2H3ClO
kcf:
ATOM        4
            1   C4a C     0.5379   -0.1034
            2   C1b C    -0.1793   -0.5172
            3   O4a O     0.5379    0.7276
            4   X   Cl   -0.8966   -0.1069
BOND        3
            1     1   2 1
            2     1   3 2
            3     2   4 1


entry: C06755
name: --- - Chloroacetic acid - Chloroethanoic acid
formula: C2H3ClO2
kcf:
ATOM        5
            1   C6a C     0.2862    0.0000
            2   C1b C    -0.4276   -0.4172
            3   O6a O     1.0000   -0.4103
            4   O6a O     0.2862    0.8310
            5   X   Cl   -1.1448   -0.0034
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C06756
name: --- - p-Xylene - 1,4-Dimethylbenzene - p-Methyltoluene
formula: C8H10
kcf:
ATOM        8
            1   C8y C     0.6931   -0.4448
            2   C8x C    -0.0379   -0.8276
            3   C8x C     0.7345    0.3793
            4   C1a C     1.3862   -0.8897
            5   C8x C    -0.7345   -0.3793
            6   C8x C     0.0379    0.8241
            7   C8y C    -0.6931    0.4448
            8   C1a C    -1.3862    0.8931
BOND        8
            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     7   8 1
            8     6   7 2


entry: C06757
name: --- - 4-Methylbenzyl alcohol - alpha-Hydroxy-p-xylene - 4-Tolylcarbinol
formula: C8H10O
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   C1b C    -1.2690    0.6448
            5   C8x C     0.1586   -1.0103
            6   C8x C     0.8724    0.2241
            7   O1a O    -1.2655    1.4724
            8   C8y C     0.8724   -0.5966
            9   C1a C     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 1
            7     5   8 1
            8     8   9 1
            9     6   8 2


entry: C06758
name: --- - p-Tolualdehyde - p-Methylbenzaldehyde - 4-Toluylaldehyde - p-Formyltoluene
formula: C8H8O
kcf:
ATOM        9
            1   C8y C    -0.5552    0.2310
            2   C8x C    -0.5552   -0.6000
            3   C8x C     0.1552    0.6414
            4   C4a C    -1.2759    0.6448
            5   C8x C     0.1586   -1.0138
            6   C8x C     0.8759    0.2310
            7   O4a O    -1.2759    1.4690
            8   C8y C     0.8759   -0.5966
            9   C1a C     1.5966   -1.0103
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: C06760
formula: C7H8O4
name:
--- 
- 2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde
- (2E,4Z)-2-Hydroxy-5-methyl-6-oxohexa-2,4-dienoate

kcf:
ATOM        11
            1   C2b C    -0.1241   -0.4517
            2   C2b C    -0.1345    0.3759
            3   C2c C     0.5966   -0.8586
            4   C2c C    -0.8552    0.7793
            5   C6a C     1.3069   -0.4379
            6   O1a O     0.6034   -1.6897
            7   C4a C    -1.5690    0.3621
            8   C1a C    -0.8621    1.6069
            9   O6a O     2.0276   -0.8448
            10  O6a O     1.3000    0.3897
            11  O4a O    -2.2897    0.7690
BOND        10
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 2


entry: C06761
name: --- - (4E)-2-Oxohexenoic acid - 2-Oxohex-trans-4-enoate
formula: C6H8O3
kcf:
ATOM        9
            1   C5a C    -0.4793   -0.1828
            2   C6a C    -1.1931    0.2241
            3   C1b C     0.2379    0.2276
            4   O5a O    -0.4759   -1.0138
            5   O6a O    -1.9103   -0.1897
            6   O6a O    -1.1966    1.0552
            7   C2b C     0.9552   -0.1793
            8   C2b C     1.6724    0.2345
            9   C1a C     2.3897   -0.1759
BOND        8
            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     7   8 2
            8     8   9 1


entry: C06762
name: --- - 4-Hydroxy-2-oxohexanoic acid - 4-Hydroxy-2-oxohexanoate
formula: C6H10O4
kcf:
ATOM        10
            1   C1b C     0.1414    0.3310
            2   C5a C    -0.5724   -0.0828
            3   C1c C     0.8586   -0.0828
            4   C6a C    -1.2862    0.3310
            5   O5a O    -0.5724   -0.9069
            6   C1b C     1.5724    0.3310
            7   O1a O     0.8586   -0.9069
            8   O6a O    -2.0000   -0.0828
            9   O6a O    -1.2862    1.1552
            10  C1a C     2.2862   -0.0828
BOND        9
            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     4   8 1
            8     4   9 2
            9     6  10 1


entry: C06763
name: --- - Nojirimycin - 5-Amino-5-deoxy-D-glucopyranose
formula: C6H13NO5
kcf:
ATOM        12
            1   C1y C    -0.5207    0.5069
            2   C1y C    -0.5207   -0.3138
            3   N1x N     0.1966    0.9207
            4   C1b C    -1.2310    0.9207
            5   C1y C     0.1966   -0.7207
            6   O1a O    -1.2310   -0.7172
            7   C1y C     0.9034    0.5069
            8   O1a O    -1.9724    0.3828
            9   C1y C     0.9034   -0.3138
            10  O1a O     0.1897   -1.5414
            11  O1a O     1.4793    1.0897
            12  O1a O     1.6103   -0.7207
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 1 #Either
            11    9  12 1 #Down
            12    7   9 1


entry: C06764
name: --- - Tetranactin
formula: C44H72O12
kcf:
ATOM        56
            1   C1y C     3.3517   -1.4276
            2   O2x O     2.7690   -0.8448
            3   C1y C     4.1724   -1.4276
            4   C1x C     3.1379   -2.2241
            5   C1y C     2.1069   -1.4310
            6   C7x C     4.5759   -0.7138
            7   C1a C     4.7517   -2.0103
            8   C1x C     2.3172   -2.2241
            9   C1x C     1.3966   -1.0241
            10  O7x O     4.1655   -0.0034
            11  O7x O     5.3965   -0.7138
            12  C1y C     0.6897   -1.4345
            13  C1y C     4.5690    0.7103
            14  O7x O    -0.0207   -1.0276
            15  C1b C     0.6862   -2.2552
            16  C1x C     4.1552    1.4241
            17  C1b C     5.3897    0.7103
            18  C7x C    -0.7276   -1.4379
            19  C1a C     1.3931   -2.6690
            20  C1y C     3.3345    1.4276
            21  C1a C     5.9724    1.2931
            22  C1y C    -1.4345   -1.0310
            23  O7x O    -0.7310   -2.2621
            24  O2x O     2.6655    0.8552
            25  C1x C     3.1172    2.2241
            26  C1y C    -2.1448   -1.4448
            27  C1a C    -1.4414   -0.2103
            28  C1y C     2.0793    1.4345
            29  C1x C     2.2966    2.2276
            30  O2x O    -2.7310   -0.8621
            31  C1x C    -2.3586   -2.2379
            32  C1y C     1.3690    1.0310
            33  C1y C    -3.3897   -1.4517
            34  C1x C    -3.1793   -2.2379
            35  C7x C     0.6552    1.4379
            36  C1a C     1.3655    0.2103
            37  C1x C    -4.2069   -1.4483
            38  O7x O    -0.0586    1.0345
            39  O7x O     0.6517    2.2621
            40  C1y C    -4.6103   -0.7379
            41  C1y C    -0.7690    1.4448
            42  O7x O    -4.2000   -0.0310
            43  C1b C    -5.4310   -0.7379
            44  C1x C    -1.5000    1.0552
            45  C1b C    -0.7897    2.2828
            46  C7x C    -4.6034    0.6759
            47  C1a C    -6.0207   -1.3172
            48  C1y C    -2.2103    1.4655
            49  C1a C    -0.0034    2.8828
            50  C1y C    -4.1897    1.3862
            51  O7x O    -5.4241    0.6759
            52  O2x O    -2.7897    0.8069
            53  C1x C    -2.3862    2.2172
            54  C1y C    -3.3690    1.3862
            55  C1a C    -4.6034    2.0966
            56  C1x C    -3.2069    2.2241
BOND        60
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   18  23 2
            23   20  24 1
            24   20  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 1
            31   28  32 1
            32   30  33 1
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Down
            36   33  37 1
            37   35  38 1
            38   35  39 2
            39   37  40 1
            40   38  41 1
            41   40  42 1
            42   40  43 1 #Up
            43   41  44 1
            44   41  45 1 #Down
            45   42  46 1
            46   43  47 1
            47   44  48 1
            48   45  49 1
            49   46  50 1
            50   46  51 2
            51   48  52 1
            52   48  53 1
            53   50  54 1
            54   50  55 1 #Down
            55   53  56 1
            56    5   8 1
            57   28  29 1
            58   33  34 1
            59   52  54 1
            60   54  56 1


entry: C06765
name: --- - Flavomycin - Bambermycin - Moenomycin A
formula: C69H107N4O35P
kcf:
ATOM        109
            1   C1y C    -0.1897    0.9897
            2   C1y C    -0.1897    1.3448
            3   C1y C    -0.4966    0.8103
            4   O2a O     0.4379    0.3517
            5   O2x O    -0.5000    1.5241
            6   O2b O     0.1172    1.5276
            7   C1z C    -0.8069    0.9862
            8   O7a O    -0.5000    0.4517
            9   C1y C    -0.1897   -0.6345
            10  C1y C    -0.8103    1.3414
            11  P1b P     0.4724    1.5276
            12  C1a C    -1.1517    1.0793
            13  O1a O    -1.1103    0.7690
            14  C7a C    -0.8103    0.2793
            15  C1y C    -0.1897   -0.9931
            16  O2x O    -0.5000   -0.4586
            17  C6a C    -1.1207    1.5241
            18  O2b O     0.8310    1.5276
            19  O1c O     0.4724    1.1690
            20  O3b O     0.4724    1.8828
            21  N1a N    -1.1207    0.4552
            22  O7a O    -0.8103   -0.0793
            23  C1y C    -0.4966   -1.1724
            24  N1b N     0.1207   -1.1690
            25  C1y C    -0.8103   -0.6379
            26  O6a O    -1.4310    1.3448
            27  O6a O    -1.1207    1.8793
            28  C1b C     1.1379    1.7035
            29  C1y C    -0.8103   -0.9966
            30  O1a O    -0.4966   -1.5310
            31  C5a C     0.4276   -0.9931
            32  C1b C    -1.2724   -0.4966
            33  C1c C     1.4448    1.5276
            34  O2a O    -1.1172   -1.1724
            35  C1a C     0.7345   -1.1690
            36  O5a O     0.4276   -0.6345
            37  O2a O    -1.7690    0.2241
            38  O2a O     1.7552    1.7035
            39  C6a C     1.4448    1.1690
            40  C1y C    -1.4207   -1.3552
            41  C1y C    -2.0793    0.0448
            42  C1b C     2.0621    1.5276
            43  O6a O     1.1897    0.9172
            44  O6a O     1.6965    0.9172
            45  C1y C    -1.4207   -1.7138
            46  O2x O    -1.7310   -1.1793
            47  O2x O    -2.3897    0.2241
            48  C1y C    -2.0793   -0.3103
            49  C2b C     2.3690    1.7035
            50  C1y C    -1.7276   -1.8931
            51  N1b N    -1.1103   -1.8931
            52  C1y C    -2.0414   -1.3586
            53  C1y C    -2.7000    0.0448
            54  C1y C    -2.3862   -0.4897
            55  O1a O    -1.7690   -0.4897
            56  C2c C     2.6759    1.5276
            57  C1y C    -2.0379   -1.7172
            58  O1a O    -1.7276   -2.2483
            59  C5a C    -0.8034   -1.7103
            60  C1a C    -2.3517   -1.1793
            61  C1y C    -2.6966   -0.3103
            62  C1b C    -3.0069    0.2241
            63  O1a O    -2.3897   -0.8448
            64  C1b C     2.9862    1.7035
            65  C1a C     2.6759    1.1690
            66  O2a O    -2.3448   -1.8966
            67  C1a C    -0.4966   -1.8897
            68  O5a O    -0.8069   -1.3552
            69  O1a O    -3.0069   -0.4862
            70  O1a O    -3.3172    0.0483
            71  C1b C     3.2931    1.5276
            72  C1y C    -2.6517   -2.0759
            73  C2b C     3.6034    1.7035
            74  O2x O    -2.9621   -1.9000
            75  C1y C    -2.6517   -2.4345
            76  C2b C     3.9103    1.5276
            77  C1y C    -3.2690   -2.0759
            78  C1y C    -2.9621   -2.6138
            79  O1a O    -2.3448   -2.6138
            80  C1d C     4.2172    1.7035
            81  C5a C    -3.5241   -1.8241
            82  C1y C    -3.2690   -2.4345
            83  O1a O    -2.9655   -2.9690
            84  C1b C     4.5276    1.5276
            85  C1a C     3.9621    1.9586
            86  C1a C     4.4931    1.9655
            87  N1b N    -3.8793   -1.8207
            88  O5a O    -3.3483   -1.5138
            89  O1a O    -3.5793   -2.6103
            90  C1b C     4.8345    1.7035
            91  C2y C    -4.0586   -1.5103
            92  C2c C     5.1414    1.5276
            93  C5x C    -4.4138   -1.5310
            94  C2y C    -3.9690   -1.1655
            95  C1b C     5.4483    1.7035
            96  C2a C     5.1414    1.1690
            97  C1x C    -4.5448   -1.2000
            98  O5x O    -4.6690   -1.7828
            99  C1x C    -4.2690   -0.9724
            100 O1a O    -3.6621   -0.9862
            101 C2b C     5.7586    1.5276
            102 C2c C     6.0655    1.7035
            103 C1b C     6.3724    1.5276
            104 C1a C     6.0655    2.0621
            105 C1b C     6.6828    1.7035
            106 C2b C     6.9897    1.5310
            107 C2c C     7.3000    1.7069
            108 C1a C     7.6069    1.5310
            109 C1a C     7.2965    2.0655
BOND        114
            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     9   4 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   10  17 1 #Up
            17   11  18 1
            18   11  19 1
            19   11  20 2
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   15  24 1 #Down
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   18  28 1
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1
            31   25  32 1 #Up
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   33  38 1 #Up
            38   33  39 1
            39   40  34 1 #Up
            40   41  37 1 #Up
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   40  45 1
            45   40  46 1
            46   41  47 1
            47   41  48 1
            48   42  49 1
            49   45  50 1
            50   45  51 1 #Down
            51   46  52 1
            52   47  53 1
            53   48  54 1
            54   48  55 1 #Down
            55   49  56 2
            56   50  57 1
            57   50  58 1 #Up
            58   51  59 1
            59   52  60 1 #Up
            60   53  61 1
            61   53  62 1 #Up
            62   54  63 1 #Up
            63   56  64 1
            64   56  65 1
            65   57  66 1 #Down
            66   59  67 1
            67   59  68 2
            68   61  69 1 #Down
            69   62  70 1
            70   64  71 1
            71   72  66 1 #Up
            72   71  73 1
            73   72  74 1
            74   72  75 1
            75   73  76 2
            76   74  77 1
            77   75  78 1
            78   75  79 1 #Down
            79   76  80 1
            80   77  81 1 #Up
            81   77  82 1
            82   78  83 1 #Up
            83   80  84 1
            84   80  85 1
            85   80  86 1
            86   81  87 1
            87   81  88 2
            88   82  89 1 #Up
            89   84  90 1
            90   87  91 1
            91   90  92 1
            92   91  93 1
            93   91  94 2
            94   92  95 1
            95   92  96 2
            96   93  97 1
            97   93  98 2
            98   94  99 1
            99   94 100 1
            100  95 101 1
            101 101 102 2
            102 102 103 1
            103 102 104 1
            104 103 105 1
            105 105 106 1
            106 106 107 2
            107 107 108 1
            108 107 109 1
            109   7  10 1
            110  25  29 1
            111  52  57 1
            112  54  61 1
            113  78  82 1
            114  97  99 1


entry: C06767
name: --- - Hemine
formula: C34H34ClFeN4O4
kcf:
ATOM        44
            1   Z   Fe    0.1069    0.4793
            2   N4y N     0.8517   -0.1724
            3   N4y N    -0.6345   -0.1517
            4   N4y N     0.8241    1.3379
            5   N4y N    -0.5862    1.3345
            6   X   Cl    0.1034    1.3035
            7   C8y C     0.8448   -1.0241
            8   C8y C     1.7276   -0.1552
            9   C8y C    -0.6345   -1.0172
            10  C8y C    -1.3966   -0.1517
            11  C8y C     1.6931    1.3483
            12  C8y C     0.8276    2.1552
            13  C8y C    -0.5862    2.1552
            14  C8y C    -1.3621    1.3379
            15  C8x C     0.1034   -1.4517
            16  C8y C     1.5241   -1.3172
            17  C8x C     2.1448    0.6103
            18  C8y C     2.0138   -0.8000
            19  C8y C    -1.2966   -1.3207
            20  C8x C    -1.7828    0.6483
            21  C8y C    -1.8207   -0.6414
            22  C8y C     1.9793    1.7621
            23  C8x C     0.1138    2.5586
            24  C8y C     1.5621    2.4483
            25  C8y C    -1.1724    2.4483
            26  C8y C    -1.6862    1.9586
            27  C1b C     1.6897   -2.1138
            28  C1a C     2.7621   -0.6828
            29  C1b C    -1.4931   -2.1069
            30  C1a C    -2.9517   -0.6517
            31  C2b C     2.7931    1.7379
            32  C1a C     1.8138    3.2172
            33  C2b C    -1.2862    3.2517
            34  C1a C    -2.7552    2.1759
            35  C1b C     1.0724   -2.6621
            36  C1b C    -2.2724   -2.3345
            37  C2a C     3.2207    2.4310
            38  C2a C    -2.0414    3.5483
            39  C6a C     1.2414   -3.4690
            40  C6a C    -2.4690   -3.1207
            41  O6a O     2.0241   -3.7310
            42  O6a O     0.6241   -4.0207
            43  O6a O    -3.5379   -3.4724
            44  O6a O    -1.8828   -3.6828
BOND        51
            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 1
            8     3   9 2
            9     3  10 1
            10    4  11 2
            11    4  12 1
            12    5  13 1
            13    5  14 1
            14    7  15 2
            15    7  16 1
            16    8  17 2
            17    8  18 1
            18    9  19 1
            19   10  20 2
            20   10  21 1
            21   11  22 1
            22   12  23 2
            23   12  24 1
            24   13  25 2
            25   14  26 2
            26   16  27 1
            27   18  28 1
            28   19  29 1
            29   21  30 1
            30   22  31 1
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   27  35 1
            35   29  36 1
            36   31  37 2
            37   33  38 2
            38   35  39 1
            39   36  40 1
            40   39  41 1
            41   39  42 2
            42   40  43 1
            43   40  44 2
            44    9  15 1
            45   11  17 1
            46   13  23 1
            47   14  20 1
            48   16  18 2
            49   19  21 2
            50   22  24 2
            51   25  26 1


entry: C06769
name: --- - Vibriobactin
formula: C35H39N5O11
kcf:
ATOM        51
            1   C2y C     8.7392  -18.9161
            2   C8y C     8.7475  -19.7379
            3   N2x N     8.0633  -18.4349
            4   O2x O     9.3994  -18.4229
            5   C8y C     9.4679  -20.1424
            6   C8x C     8.0413  -20.1563
            7   C1y C     8.3137  -17.6492
            8   C1y C     9.1368  -17.6356
            9   C8y C     9.4787  -20.9675
            10  O1a O    10.1807  -19.7201
            11  C8x C     8.0454  -20.9854
            12  C5a C     7.8211  -16.9841
            13  C8x C     8.7686  -21.3878
            14  O1a O    10.1990  -21.3720
            15  N1c N     8.1505  -16.2273
            16  O5a O     7.0489  -17.0096
            17  C1b C     7.4341  -15.8279
            18  C1b C     8.8607  -15.8089
            19  C1b C     6.7277  -16.2478
            20  C1b C     9.5802  -16.2097
            21  C1b C     6.0082  -15.8470
            22  C1b C    10.2907  -15.7898
            23  N1b N     5.2976  -16.2668
            24  N1b N    11.0026  -16.1906
            25  C5a C     4.5781  -15.8660
            26  C5a C    11.7132  -15.7708
            27  C1y C     4.5691  -15.0420
            28  O5a O     3.8752  -16.2859
            29  C8y C    11.7041  -14.9467
            30  O5a O    12.4361  -16.1749
            31  N2x N     3.8984  -14.5634
            32  C1y C     5.2367  -14.5452
            33  C8y C    12.4181  -14.5268
            34  C8x C    10.9846  -14.5425
            35  C2y C     4.1432  -13.7717
            36  O2x O     4.9706  -13.7627
            37  C1a C     6.0249  -14.7900
            38  C8y C    12.4056  -13.6951
            39  O1a O    13.1377  -14.9310
            40  C8x C    10.9756  -13.7184
            41  C8y C     3.6500  -13.1117
            42  C8x C    11.6861  -13.2951
            43  O1a O    13.1196  -13.2794
            44  C8y C     3.9765  -12.3543
            45  C8x C     2.8303  -13.2083
            46  C8y C     3.4833  -11.6901
            47  O1a O     4.7996  -12.2569
            48  C8x C     2.3371  -12.5483
            49  C8x C     2.6636  -11.7875
            50  O1a O     3.8056  -10.9328
            51  C1a C     9.6136  -16.9624
BOND        55
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 1
            14   12  15 1
            15   12  16 2
            16   15  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   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   26  30 2
            30   27  31 1
            31   27  32 1
            32   29  33 2
            33   29  34 1
            34   31  35 2
            35   32  36 1
            36   32  37 1 #Up
            37   33  38 1
            38   33  39 1
            39   34  40 2
            40   35  41 1
            41   38  42 2
            42   38  43 1
            43   41  44 2
            44   41  45 1
            45   44  46 1
            46   44  47 1
            47   45  48 2
            48   46  49 2
            49   46  50 1
            50   35  36 1
            51   40  42 1
            52   48  49 1
            53    7   8 1
            54    8  51 1 #Up
            55   11  13 2


entry: C06770
name: --- - Actinomycin D - Dactinomycin
formula: C62H86N12O16
kcf:
ATOM        90
            1   C8y C    23.1218  -11.0949
            2   C8y C    23.1341   -9.8211
            3   N5x N    22.0149  -11.7319
            4   C8y C    24.2101  -11.7382
            5   O2x O    22.0273   -9.1717
            6   C8y C    24.2412   -9.1965
            7   C8y C    20.9079  -11.0888
            8   C8y C    25.3233  -11.1073
            9   C5a C    24.2040  -13.0181
            10  C8y C    20.9203   -9.8024
            11  C8y C    25.3419   -9.8396
            12  C1a C    24.2473   -7.9287
            13  C8y C    19.8195  -11.7258
            14  N1a N    26.4240  -11.7627
            15  N1b N    25.3048  -13.6674
            16  O5a O    23.0909  -13.6427
            17  C8y C    19.8195   -9.1656
            18  O5x O    26.4425   -9.2088
            19  C8x C    18.7126  -11.0888
            20  C5a C    19.8195  -13.0057
            21  C1y C    25.2924  -14.9414
            22  C8x C    18.7126   -9.8024
            23  C1a C    19.8195   -7.8916
            24  N1b N    18.7126  -13.6427
            25  O5a O    20.9203  -13.6366
            26  C5x C    24.1793  -15.5722
            27  C1y C    26.3932  -15.5906
            28  C1y C    18.7126  -14.9228
            29  N1x N    24.2040  -20.6554
            30  O5x O    23.0846  -14.9228
            31  O7x O    27.5063  -14.9599
            32  C1a C    26.3869  -16.8646
            33  C5x C    19.8195  -15.5535
            34  C1y C    17.6058  -15.5598
            35  C1y C    25.8799  -21.3541
            36  C7x C    28.6008  -15.6093
            37  N1x N    19.8134  -20.5935
            38  O5x O    20.9265  -14.9167
            39  O7x O    16.5111  -14.9291
            40  C1a C    17.6058  -16.8399
            41  C5x C    27.8216  -20.6367
            42  C1c C    25.8799  -22.5909
            43  C1y C    29.7139  -14.9847
            44  O7x O    28.5884  -16.8894
            45  C1y C    18.5086  -21.2985
            46  C7x C    15.3980  -15.5659
            47  N1y N    29.7324  -21.4839
            48  O5x O    27.8216  -19.3567
            49  C1a C    24.7668  -23.2279
            50  C1a C    26.9805  -23.2279
            51  N1y N    30.8147  -15.6278
            52  C1c C    29.7263  -13.7046
            53  C5x C    16.2515  -20.6554
            54  C1c C    18.5086  -22.5786
            55  C1y C    14.2912  -14.9352
            56  O7x O    15.3980  -16.8460
            57  C1y C    30.7713  -20.7418
            58  C1x C    30.1158  -22.7021
            59  C5x C    30.8023  -16.9017
            60  C1a C    31.9278  -14.9970
            61  C1a C    30.8455  -13.0799
            62  C1a C    28.6316  -13.0552
            63  N1y N    14.2293  -21.4283
            64  O5x O    16.2515  -19.3629
            65  C1a C    17.4017  -23.2156
            66  C1a C    19.6154  -23.2156
            67  N1y N    13.1904  -15.5722
            68  C1c C    14.2849  -13.6551
            69  C1x C    31.7978  -21.5026
            70  C5x C    30.7836  -19.4556
            71  C1x C    31.3898  -22.7145
            72  C1x C    31.9031  -17.5509
            73  O5x O    29.6953  -17.5325
            74  C1y C    13.1965  -20.6862
            75  C1x C    13.8398  -22.6465
            76  C5x C    13.1965  -16.8522
            77  C1a C    12.0834  -14.9414
            78  C1a C    15.3980  -13.0181
            79  C1a C    13.1841  -13.0181
            80  N1y N    31.8968  -18.8373
            81  O5x O    29.6892  -18.8126
            82  C1x C    12.1576  -21.4283
            83  C5x C    13.1965  -19.4061
            84  C1x C    12.5597  -22.6465
            85  C1x C    12.0834  -17.4892
            86  O5x O    14.2912  -17.4830
            87  C1a C    33.0038  -19.4865
            88  N1y N    12.0896  -18.7692
            89  O5x O    14.2912  -18.7631
            90  C1a C    10.9889  -19.4124
BOND        96
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   10  17 2
            17   11  18 2
            18   13  19 1
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 2
            30   27  31 1
            31   27  32 1
            32   28  33 1
            33   28  34 1
            34   29  35 1
            35   31  36 1
            36   33  37 1
            37   33  38 2
            38   34  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 1
            42   36  43 1
            43   36  44 2
            44   37  45 1
            45   39  46 1
            46   41  47 1
            47   41  48 2
            48   42  49 1
            49   42  50 1
            50   43  51 1
            51   43  52 1
            52   45  53 1
            53   45  54 1
            54   46  55 1
            55   46  56 2
            56   47  57 1
            57   47  58 1
            58   51  59 1
            59   51  60 1
            60   52  61 1
            61   52  62 1
            62   53  63 1
            63   53  64 2
            64   54  65 1
            65   54  66 1
            66   55  67 1
            67   55  68 1
            68   57  69 1
            69   57  70 1
            70   58  71 1
            71   59  72 1
            72   59  73 2
            73   63  74 1
            74   63  75 1
            75   67  76 1
            76   67  77 1
            77   68  78 1
            78   68  79 1
            79   70  80 1
            80   70  81 2
            81   74  82 1
            82   74  83 1
            83   75  84 1
            84   76  85 1
            85   76  86 2
            86   80  87 1
            87   83  88 1
            88   83  89 2
            89   88  90 1
            90    7  10 1
            91    8  11 1
            92   19  22 2
            93   69  71 1
            94   72  80 1
            95   82  84 1
            96   85  88 1


entry: C06771
name: --- - Triethanolamine - Trolamine
formula: C6H15NO3
kcf:
ATOM        10
            1   N1c N    21.7525  -18.5217
            2   C1b C    20.5370  -19.2230
            3   C1b C    22.9683  -19.2113
            4   C1b C    22.1149  -17.1658
            5   C1b C    19.3272  -18.5276
            6   C1b C    24.1838  -18.5159
            7   C1b C    21.1273  -16.1782
            8   O1a O    18.1117  -19.2289
            9   O1a O    25.3995  -19.2055
            10  O1a O    21.4837  -14.8223
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1


entry: C06772
name: --- - Diethanolamine
formula: C4H11NO2
kcf:
ATOM        7
            1   N1b N    21.7700  -16.6825
            2   C1b C    20.5542  -17.3782
            3   C1b C    22.9858  -17.3782
            4   C1b C    19.3382  -16.6825
            5   C1b C    24.2018  -16.6825
            6   O1a O    18.1224  -17.3782
            7   O1a O    25.4118  -17.3782
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1


entry: C06773
name: --- - 11-O-Demethylpradinone II
formula: C24H16O11
kcf:
ATOM        35
            1   C8y C     0.6793   -0.0552
            2   C8y C     1.3966    0.3448
            3   C8y C     0.6621   -0.8828
            4   C8y C    -0.0345    0.3621
            5   C8y C     2.1034   -0.0793
            6   C8y C     1.4138    1.1690
            7   C8y C    -0.0483   -1.2931
            8   C1y C     1.3724   -1.3103
            9   C8y C    -0.7552   -0.0448
            10  O1a O    -0.0414    1.1931
            11  C1y C     2.0966   -0.9034
            12  C8x C     2.8276    0.3172
            13  C8y C     2.1345    1.5690
            14  O1a O     0.6931    1.5862
            15  C8y C    -0.7621   -0.8690
            16  O1a O    -0.0552   -2.1207
            17  O1a O     1.3690   -2.1379
            18  C5x C    -1.4724    0.3724
            19  O1a O     2.8103   -1.3172
            20  C8y C     2.8414    1.1448
            21  C6a C     2.1310    2.4000
            22  C5x C    -1.4793   -1.2862
            23  C8y C    -2.1931   -0.0379
            24  O5x O    -1.4793    1.2034
            25  C1a C     3.5552    1.5655
            26  O6a O     2.8448    2.8172
            27  O6a O     1.4103    2.8138
            28  C8y C    -2.1966   -0.8655
            29  O5x O    -1.4862   -2.1138
            30  C8x C    -2.9069    0.3759
            31  C8y C    -2.9069   -1.2828
            32  C8y C    -3.6276   -0.0379
            33  C8x C    -3.6276   -0.8655
            34  O1a O    -2.9172   -2.1138
            35  O1a O    -4.3483    0.3759
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   11  19 1 #Down
            19   12  20 2
            20   13  21 1
            21   15  22 1
            22   18  23 1
            23   18  24 2
            24   20  25 1
            25   21  26 1
            26   21  27 2
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   28  31 1
            31   30  32 2
            32   31  33 2
            33   31  34 1
            34   32  35 1
            35    8  11 1
            36    9  15 2
            37   13  20 1
            38   23  28 2
            39   32  33 1


entry: C06774
name: --- - 11-O-Demethyl-7-methoxypradinone II
formula: C25H18O11
kcf:
ATOM        36
            1   C8y C     0.6621    0.0138
            2   C8y C     0.6448   -0.8138
            3   C8y C     1.3793    0.4138
            4   C8y C    -0.0517    0.4310
            5   C8y C    -0.0690   -1.2207
            6   C1y C     1.3552   -1.2379
            7   C8y C     2.0862   -0.0069
            8   C8y C     1.3931    1.2379
            9   C8y C    -0.7724    0.0276
            10  O1a O    -0.0586    1.2621
            11  C8y C    -0.7793   -0.8000
            12  O2a O    -0.0724   -2.0517
            13  C1y C     2.0793   -0.8345
            14  O1a O     1.3483   -2.0655
            15  C8x C     2.8069    0.3897
            16  C8y C     2.1172    1.6414
            17  O1a O     0.6724    1.6586
            18  C5x C    -1.4897    0.4414
            19  C5x C    -1.4966   -1.2172
            20  C1a C     0.6414   -2.4621
            21  O1a O     2.7897   -1.2448
            22  C8y C     2.8241    1.2138
            23  C6a C     2.1103    2.4690
            24  C8y C    -2.2103    0.0345
            25  O5x O    -1.4966    1.2759
            26  C8y C    -2.2138   -0.7966
            27  O5x O    -1.5035   -2.0414
            28  C1a C     3.5379    1.6379
            29  O6a O     2.8276    2.8862
            30  O6a O     1.3897    2.8828
            31  C8x C    -2.9276    0.4448
            32  C8y C    -2.9276   -1.2138
            33  C8y C    -3.6483    0.0345
            34  C8x C    -3.6483   -0.7966
            35  O1a O    -2.9345   -2.0414
            36  O1a O    -4.3690    0.4448
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    8  16 2
            16    8  17 1
            17    9  18 1
            18   11  19 1
            19   12  20 1
            20   13  21 1 #Down
            21   15  22 2
            22   16  23 1
            23   18  24 1
            24   18  25 2
            25   19  26 1
            26   19  27 2
            27   22  28 1
            28   23  29 1
            29   23  30 2
            30   24  31 1
            31   26  32 1
            32   31  33 2
            33   32  34 2
            34   32  35 1
            35   33  36 1
            36    7  13 1
            37    9  11 2
            38   16  22 1
            39   24  26 2
            40   33  34 1


entry: C06775
name: --- - 11-O-Demethylpradinone I
formula: C24H16O10
kcf:
ATOM        34
            1   C8y C     0.6759   -0.1172
            2   C8y C     1.3966    0.2828
            3   C8y C     0.6621   -0.9448
            4   C8y C    -0.0345    0.3000
            5   C8y C     2.1034   -0.1414
            6   C8y C     1.4103    1.1069
            7   C8x C    -0.0517   -1.3552
            8   C1y C     1.3724   -1.3724
            9   C8y C    -0.7552   -0.1069
            10  O1a O    -0.0414    1.1310
            11  C1y C     2.0931   -0.9655
            12  C8x C     2.8241    0.2552
            13  C8y C     2.1310    1.5069
            14  O1a O     0.6897    1.5241
            15  C8y C    -0.7621   -0.9310
            16  O1a O     1.3655   -2.2000
            17  C5x C    -1.4724    0.3103
            18  O1a O     2.8069   -1.3793
            19  C8y C     2.8414    1.0793
            20  C6a C     2.1276    2.3379
            21  C5x C    -1.4793   -1.3483
            22  C8y C    -2.1931   -0.1000
            23  O5x O    -1.4793    1.1414
            24  C1a C     3.5517    1.5035
            25  O6a O     2.8448    2.7552
            26  O6a O     1.4069    2.7517
            27  C8y C    -2.1966   -0.9276
            28  O5x O    -1.4897   -2.1759
            29  C8x C    -2.9103    0.3138
            30  C8y C    -2.9103   -1.3448
            31  C8y C    -3.6310   -0.1000
            32  C8x C    -3.6310   -0.9276
            33  O1a O    -2.9172   -2.1759
            34  O1a O    -4.3517    0.3138
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   12  19 2
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 2
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   21  28 2
            28   22  29 1
            29   27  30 1
            30   29  31 2
            31   30  32 2
            32   30  33 1
            33   31  34 1
            34    8  11 1
            35    9  15 2
            36   13  19 1
            37   22  27 2
            38   31  32 1


entry: C06776
name: --- - 11-O-Demethylpradimicinone I
formula: C27H21NO11
kcf:
ATOM        39
            1   C8y C     0.2586   -0.6310
            2   C8y C     0.9759   -0.2310
            3   C8y C     0.2414   -1.4586
            4   C8y C    -0.4552   -0.2138
            5   C8y C     1.6828   -0.6517
            6   C8y C     0.9931    0.5931
            7   C8x C    -0.4690   -1.8655
            8   C1y C     0.9517   -1.8828
            9   C8y C    -1.1759   -0.6172
            10  O1a O    -0.4621    0.6172
            11  C1y C     1.6759   -1.4793
            12  C8x C     2.4069   -0.2552
            13  C8y C     1.7138    0.9966
            14  O1a O     0.2724    1.0138
            15  C8y C    -1.1828   -1.4448
            16  O1a O     0.9483   -2.7103
            17  C5x C    -1.8931   -0.2034
            18  O1a O     2.3897   -1.8897
            19  C8y C     2.4207    0.5690
            20  C5a C     1.7103    1.8241
            21  C5x C    -1.9000   -1.8621
            22  C8y C    -2.6138   -0.6103
            23  O5x O    -1.9000    0.6310
            24  C1a C     3.1345    0.9931
            25  N1b N     2.4276    2.2414
            26  O5a O     0.9897    2.2379
            27  C8y C    -2.6172   -1.4414
            28  O5x O    -1.9069   -2.6862
            29  C8x C    -3.3276   -0.2000
            30  C1c C     2.4207    3.0690
            31  C8y C    -3.3276   -1.8586
            32  C8y C    -4.0483   -0.6103
            33  C6a C     3.1345    3.4828
            34  C1a C     1.7069    3.4793
            35  C8x C    -4.0483   -1.4414
            36  O1a O    -3.3379   -2.6862
            37  O1a O    -4.7690   -0.2000
            38  O6a O     3.8483    3.0724
            39  O6a O     3.1310    4.3103
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   12  19 2
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 2
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   21  28 2
            28   22  29 1
            29   25  30 1
            30   27  31 1
            31   29  32 2
            32   30  33 1
            33   30  34 1
            34   31  35 2
            35   31  36 1
            36   32  37 1
            37   33  38 1
            38   33  39 2
            39    8  11 1
            40    9  15 2
            41   13  19 1
            42   22  27 2
            43   32  35 1


entry: C06777
name: --- - Pradimicinone I
formula: C28H23NO11
kcf:
ATOM        40
            1   C8y C     0.3966   -0.6172
            2   C8y C     1.1138   -0.2138
            3   C8y C     0.3793   -1.4414
            4   C8y C    -0.3172   -0.1966
            5   C8y C     1.8207   -0.6379
            6   C8y C     1.1276    0.6103
            7   C8x C    -0.3310   -1.8517
            8   C1y C     1.0897   -1.8690
            9   C8y C    -1.0379   -0.6034
            10  O1a O    -0.3241    0.6310
            11  C1y C     1.8138   -1.4621
            12  C8x C     2.5414   -0.2414
            13  C8y C     1.8517    1.0103
            14  O1a O     0.4103    1.0276
            15  C8y C    -1.0448   -1.4310
            16  O1a O     1.0828   -2.6966
            17  C5x C    -1.7552   -0.1862
            18  O1a O     2.5241   -1.8759
            19  C8y C     2.5586    0.5828
            20  C5a C     1.8483    1.8414
            21  C5x C    -1.7621   -1.8448
            22  C8y C    -2.4759   -0.5966
            23  O5x O    -1.7621    0.6448
            24  C1a C     3.2724    1.0069
            25  N1b N     2.5621    2.2586
            26  O5a O     1.1241    2.2552
            27  C8y C    -2.4793   -1.4241
            28  O5x O    -1.7690   -2.6724
            29  C8x C    -3.1897   -0.1828
            30  C1c C     2.5586    3.0828
            31  C8y C    -3.1897   -1.8414
            32  C8y C    -3.9103   -0.5966
            33  C6a C     3.2724    3.5000
            34  C1a C     1.8414    3.4966
            35  C8x C    -3.9103   -1.4241
            36  O1a O    -3.2000   -2.6724
            37  O2a O    -4.6310   -0.1828
            38  O6a O     3.9828    3.0862
            39  O6a O     3.2690    4.3241
            40  C1a C    -5.3483   -0.5931
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   12  19 2
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 2
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   21  28 2
            28   22  29 1
            29   25  30 1
            30   27  31 1
            31   29  32 2
            32   30  33 1
            33   30  34 1
            34   31  35 2
            35   31  36 1
            36   32  37 1
            37   33  38 1
            38   33  39 2
            39   37  40 1
            40    8  11 1
            41    9  15 2
            42   13  19 1
            43   22  27 2
            44   32  35 1


entry: C06778
name: --- - 11-O-Demethylpradimicinone II
formula: C27H21NO12
kcf:
ATOM        40
            1   C8y C     0.2690   -0.5621
            2   C8y C     0.9897   -0.1621
            3   C8y C     0.2552   -1.3897
            4   C8y C    -0.4414   -0.1448
            5   C8y C     1.6965   -0.5862
            6   C8y C     1.0035    0.6621
            7   C8y C    -0.4586   -1.8000
            8   C1y C     0.9655   -1.8172
            9   C8y C    -1.1621   -0.5517
            10  O1a O    -0.4483    0.6862
            11  C1y C     1.6862   -1.4103
            12  C8x C     2.4172   -0.1897
            13  C8y C     1.7241    1.0621
            14  O1a O     0.2828    1.0793
            15  C8y C    -1.1690   -1.3759
            16  O1a O    -0.4621   -2.6241
            17  O1a O     0.9586   -2.6448
            18  C5x C    -1.8793   -0.1345
            19  O1a O     2.4000   -1.8241
            20  C8y C     2.4310    0.6345
            21  C5a C     1.7207    1.8931
            22  C5x C    -1.8862   -1.7931
            23  C8y C    -2.6000   -0.5448
            24  O5x O    -1.8862    0.6966
            25  C1a C     3.1448    1.0586
            26  N1b N     2.4379    2.3103
            27  O5a O     1.0000    2.3069
            28  C8y C    -2.6034   -1.3724
            29  O5x O    -1.8966   -2.6207
            30  C8x C    -3.3172   -0.1310
            31  C1c C     2.4345    3.1345
            32  C8y C    -3.3172   -1.7897
            33  C8y C    -4.0379   -0.5448
            34  C6a C     3.1448    3.5517
            35  C1a C     1.7172    3.5483
            36  C8x C    -4.0379   -1.3724
            37  O1a O    -3.3241   -2.6207
            38  O1a O    -4.7586   -0.1310
            39  O6a O     3.8586    3.1379
            40  O6a O     3.1414    4.3759
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   11  19 1 #Down
            19   12  20 2
            20   13  21 1
            21   15  22 1
            22   18  23 1
            23   18  24 2
            24   20  25 1
            25   21  26 1
            26   21  27 2
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   26  31 1
            31   28  32 1
            32   30  33 2
            33   31  34 1
            34   31  35 1
            35   32  36 2
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 2
            40    8  11 1
            41    9  15 2
            42   13  20 1
            43   23  28 2
            44   33  36 1


entry: C06779
name: --- - 11-O-Demethyl-7-methoxypradimicinone II
formula: C28H23NO12
kcf:
ATOM        41
            1   C8y C     0.2655   -0.4897
            2   C8y C     0.9828   -0.0897
            3   C8y C     0.2483   -1.3172
            4   C8y C    -0.4483   -0.0724
            5   C8y C     1.6897   -0.5103
            6   C8y C     0.9966    0.7345
            7   C8y C    -0.4621   -1.7241
            8   C1y C     0.9586   -1.7414
            9   C8y C    -1.1690   -0.4759
            10  O1a O    -0.4552    0.7586
            11  C1y C     1.6828   -1.3379
            12  C8x C     2.4103   -0.1138
            13  C8y C     1.7207    1.1379
            14  O1a O     0.2793    1.1552
            15  C8y C    -1.1759   -1.3035
            16  O2a O    -0.4690   -2.5483
            17  O1a O     0.9517   -2.5690
            18  C5x C    -1.8862   -0.0621
            19  O1a O     2.3931   -1.7483
            20  C8y C     2.4276    0.7103
            21  C5a C     1.7138    1.9655
            22  C5x C    -1.8931   -1.7207
            23  C1a C     0.2448   -2.9621
            24  C8y C    -2.6069   -0.4690
            25  O5x O    -1.8931    0.7724
            26  C1a C     3.1414    1.1345
            27  N1b N     2.4310    2.3828
            28  O5a O     0.9931    2.3793
            29  C8y C    -2.6103   -1.3000
            30  O5x O    -1.9000   -2.5448
            31  C8x C    -3.3241   -0.0586
            32  C1c C     2.4276    3.2103
            33  C8y C    -3.3241   -1.7172
            34  C8y C    -4.0414   -0.4690
            35  C6a C     3.1414    3.6241
            36  C1a C     1.7103    3.6207
            37  C8x C    -4.0414   -1.3000
            38  O1a O    -3.3310   -2.5448
            39  O1a O    -4.7655   -0.0586
            40  O6a O     3.8517    3.2138
            41  O6a O     3.1345    4.4517
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   11  19 1 #Down
            19   12  20 2
            20   13  21 1
            21   15  22 1
            22   16  23 1
            23   18  24 1
            24   18  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 1
            31   27  32 1
            32   29  33 1
            33   31  34 2
            34   32  35 1
            35   32  36 1
            36   33  37 2
            37   33  38 1
            38   34  39 1
            39   35  40 1
            40   35  41 2
            41    8  11 1
            42    9  15 2
            43   13  20 1
            44   24  29 2
            45   34  37 1


entry: C06780
name: --- - Pradimicinone II
formula: C28H23NO12
kcf:
ATOM        41
            1   C8y C     0.4034   -0.5517
            2   C8y C     1.1207   -0.1483
            3   C8y C     0.3862   -1.3759
            4   C8y C    -0.3103   -0.1310
            5   C8y C     1.8276   -0.5724
            6   C8y C     1.1379    0.6759
            7   C8y C    -0.3241   -1.7862
            8   C1y C     1.1000   -1.8035
            9   C8y C    -1.0310   -0.5379
            10  O1a O    -0.3172    0.6966
            11  C1y C     1.8207   -1.3966
            12  C8x C     2.5517   -0.1759
            13  C8y C     1.8586    1.0759
            14  O1a O     0.4172    1.0931
            15  C8y C    -1.0379   -1.3655
            16  O1a O    -0.3276   -2.6103
            17  O1a O     1.0931   -2.6310
            18  C5x C    -1.7483   -0.1207
            19  O1a O     2.5345   -1.8103
            20  C8y C     2.5655    0.6483
            21  C5a C     1.8552    1.9069
            22  C5x C    -1.7552   -1.7793
            23  C8y C    -2.4655   -0.5310
            24  O5x O    -1.7552    0.7103
            25  C1a C     3.2793    1.0724
            26  N1b N     2.5724    2.3241
            27  O5a O     1.1345    2.3172
            28  C8y C    -2.4690   -1.3621
            29  O5x O    -1.7621   -2.6069
            30  C8x C    -3.1828   -0.1172
            31  C1c C     2.5690    3.1483
            32  C8y C    -3.1828   -1.7759
            33  C8y C    -3.9034   -0.5310
            34  C6a C     3.2793    3.5655
            35  C1a C     1.8517    3.5586
            36  C8x C    -3.9034   -1.3621
            37  O1a O    -3.1897   -2.6069
            38  O2a O    -4.6241   -0.1172
            39  O6a O     3.9931    3.1517
            40  O6a O     3.2759    4.3897
            41  C1a C    -5.3414   -0.5276
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   11  19 1 #Down
            19   12  20 2
            20   13  21 1
            21   15  22 1
            22   18  23 1
            23   18  24 2
            24   20  25 1
            25   21  26 1
            26   21  27 2
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   26  31 1
            31   28  32 1
            32   30  33 2
            33   31  34 1
            34   31  35 1
            35   32  36 2
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 2
            40   38  41 1
            41    8  11 1
            42    9  15 2
            43   13  20 1
            44   23  28 2
            45   33  36 1


entry: C06781
name: --- - 7-Methoxypradimicinone II
formula: C29H25NO12
kcf:
ATOM        42
            1   C8y C     0.3931   -0.4793
            2   C8y C     1.1138   -0.0759
            3   C8y C     0.3793   -1.3035
            4   C8y C    -0.3172   -0.0621
            5   C8y C     1.8207   -0.5000
            6   C8y C     1.1276    0.7483
            7   C8y C    -0.3345   -1.7138
            8   C1y C     1.0897   -1.7310
            9   C8y C    -1.0379   -0.4655
            10  O1a O    -0.3241    0.7690
            11  C1y C     1.8103   -1.3241
            12  C8x C     2.5414   -0.1034
            13  C8y C     1.8517    1.1483
            14  O1a O     0.4069    1.1655
            15  C8y C    -1.0448   -1.2931
            16  O2a O    -0.3379   -2.5379
            17  O1a O     1.0828   -2.5586
            18  C5x C    -1.7552   -0.0483
            19  O1a O     2.5241   -1.7379
            20  C8y C     2.5586    0.7207
            21  C5a C     1.8448    1.9793
            22  C5x C    -1.7621   -1.7069
            23  C1a C     0.3759   -2.9517
            24  C8y C    -2.4759   -0.4586
            25  O5x O    -1.7621    0.7828
            26  C1a C     3.2724    1.1448
            27  N1b N     2.5621    2.3931
            28  O5a O     1.1241    2.3897
            29  C8y C    -2.4793   -1.2897
            30  O5x O    -1.7724   -2.5345
            31  C8x C    -3.1931   -0.0483
            32  C1c C     2.5586    3.2207
            33  C8y C    -3.1931   -1.7069
            34  C8y C    -3.9138   -0.4586
            35  C6a C     3.2724    3.6379
            36  C1a C     1.8414    3.6310
            37  C8x C    -3.9138   -1.2897
            38  O1a O    -3.2000   -2.5345
            39  O2a O    -4.6345   -0.0483
            40  O6a O     3.9828    3.2241
            41  O6a O     3.2655    4.4621
            42  C1a C    -5.3517   -0.4552
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   11  19 1 #Down
            19   12  20 2
            20   13  21 1
            21   15  22 1
            22   16  23 1
            23   18  24 1
            24   18  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 1
            31   27  32 1
            32   29  33 1
            33   31  34 2
            34   32  35 1
            35   32  36 1
            36   33  37 2
            37   33  38 1
            38   34  39 1
            39   35  40 1
            40   35  41 2
            41   39  42 1
            42    8  11 1
            43    9  15 2
            44   13  20 1
            45   24  29 2
            46   34  37 1


entry: C06782
name: --- - 7-Hydroxylpradimicin A
formula: C40H44N2O19
kcf:
ATOM        61
            1   C8y C    -0.0172    1.0724
            2   C8y C    -0.6724    0.7103
            3   C8y C     0.6241    0.6897
            4   C8y C    -0.0034    1.8241
            5   C8y C    -0.6862   -0.0414
            6   C8y C    -1.3207    1.0897
            7   C1y C     0.6172   -0.0621
            8   C8x C     1.2793    1.0483
            9   C8y C     0.6517    2.1862
            10  O1a O    -0.6586    2.2034
            11  C8y C    -1.3310   -0.4138
            12  C1y C    -0.0414   -0.4276
            13  C8y C    -1.9724    0.7207
            14  O1a O    -1.3241    1.8414
            15  O2a O     1.2655   -0.4345
            16  C8y C     1.2931    1.8000
            17  C5a C     0.6483    2.9414
            18  C8y C    -1.9793   -0.0310
            19  O1a O    -1.3379   -1.1621
            20  O1a O    -0.0448   -1.1828
            21  C5x C    -2.6241    1.0966
            22  C1y C     1.9103   -0.8103
            23  C1a C     1.9414    2.1828
            24  N1b N     1.3000    3.3207
            25  O5a O    -0.0069    3.3172
            26  C5x C    -2.6310   -0.4069
            27  C8y C    -3.2793    0.7276
            28  O5x O    -2.6310    1.8552
            29  C1y C     1.9069   -1.5621
            30  O2x O     2.5621   -0.4379
            31  C1c C     1.2931    4.0690
            32  C8y C    -3.2828   -0.0276
            33  O5x O    -2.6379   -1.1586
            34  C8x C    -3.9310    1.1000
            35  C1y C     2.5552   -1.9379
            36  O1a O     1.2552   -1.9310
            37  C1y C     3.2103   -0.8172
            38  C6a C     1.9414    4.4483
            39  C1a C     0.6448    4.4448
            40  C8y C    -3.9310   -0.4069
            41  C8y C    -4.5862    0.7276
            42  C1y C     3.2069   -1.5655
            43  O2a O     2.5483   -2.6862
            44  C1a C     3.8552   -0.4345
            45  O6a O     2.5897    4.0724
            46  O6a O     1.9379    5.1966
            47  C8x C    -4.5862   -0.0276
            48  O1a O    -3.9379   -1.1586
            49  O2a O    -5.2414    1.1000
            50  N1b N     3.8517   -1.9379
            51  C1y C     1.8966   -3.0552
            52  C1a C    -5.8897    0.7310
            53  C1a C     4.4966   -1.5621
            54  C1y C     1.8966   -3.8069
            55  O2x O     1.2448   -2.6828
            56  C1y C     1.2483   -4.1828
            57  O1a O     2.5448   -4.1793
            58  C1x C     0.5966   -3.0586
            59  C1y C     0.5966   -3.8103
            60  O1a O     1.2414   -4.9310
            61  O1a O    -0.0586   -4.1759
BOND        67
            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     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Down
            15    8  16 2
            16    9  17 1
            17   11  18 1
            18   11  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   22  15 1 #Down
            22   16  23 1
            23   17  24 1
            24   17  25 2
            25   18  26 1
            26   21  27 1
            27   21  28 2
            28   22  29 1
            29   22  30 1
            30   24  31 1
            31   26  32 1
            32   26  33 2
            33   27  34 1
            34   29  35 1
            35   29  36 1 #Up
            36   30  37 1
            37   31  38 1
            38   31  39 1
            39   32  40 1
            40   34  41 2
            41   35  42 1
            42   35  43 1 #Down
            43   37  44 1 #Down
            44   38  45 1
            45   38  46 2
            46   40  47 2
            47   40  48 1
            48   41  49 1
            49   42  50 1 #Down
            50   51  43 1 #Up
            51   49  52 1
            52   50  53 1
            53   51  54 1
            54   51  55 1
            55   54  56 1
            56   54  57 1 #Down
            57   55  58 1
            58   56  59 1
            59   56  60 1 #Up
            60   59  61 1 #Down
            61    7  12 1
            62    9  16 1
            63   13  18 2
            64   27  32 2
            65   37  42 1
            66   41  47 1
            67   58  59 1


entry: C06783
name: --- - Pradimicin B
formula: C35H36N2O14
kcf:
ATOM        51
            1   C8y C     0.1931    0.4241
            2   C8y C    -0.5241    0.0241
            3   C8y C     0.9000    0.0034
            4   C8y C     0.2069    1.2483
            5   C8y C    -0.5414   -0.8034
            6   C8y C    -1.2379    0.4414
            7   C1y C     0.8897   -0.8241
            8   C8x C     1.6207    0.4000
            9   C8y C     0.9310    1.6517
            10  O1a O    -0.5138    1.6690
            11  C8x C    -1.2552   -1.2138
            12  C1y C     0.1690   -1.2276
            13  C8y C    -1.9586    0.0379
            14  O1a O    -1.2448    1.2724
            15  O2a O     1.6035   -1.2345
            16  C8y C     1.6379    1.2241
            17  C5a C     0.9241    2.4793
            18  C8y C    -1.9655   -0.7897
            19  O1a O     0.1621   -2.0586
            20  C5x C    -2.6759    0.4517
            21  C1y C     2.3172   -1.6483
            22  C1a C     2.3517    1.6483
            23  N1b N     1.6414    2.8966
            24  O5a O     0.2034    2.8931
            25  C5x C    -2.6828   -1.2069
            26  C8y C    -3.3966    0.0414
            27  O5x O    -2.6828    1.2862
            28  C1y C     2.3138   -2.4724
            29  O2x O     3.0345   -1.2414
            30  C1c C     1.6379    3.7207
            31  C8y C    -3.4000   -0.7862
            32  O5x O    -2.6897   -2.0310
            33  C8x C    -4.1138    0.4552
            34  C1y C     3.0241   -2.8897
            35  O1a O     1.5966   -2.8828
            36  C1y C     3.7448   -1.6552
            37  C6a C     2.3517    4.1379
            38  C1a C     0.9207    4.1345
            39  C8y C    -4.1138   -1.2034
            40  C8y C    -4.8345    0.0414
            41  C1y C     3.7414   -2.4793
            42  O1a O     3.0172   -3.7103
            43  C1a C     4.4552   -1.2345
            44  O6a O     3.0621    3.7276
            45  O6a O     2.3448    4.9655
            46  C8x C    -4.8345   -0.7862
            47  O1a O    -4.1207   -2.0310
            48  O2a O    -5.5552    0.4552
            49  N1b N     4.4517   -2.8897
            50  C1a C    -6.2690    0.0483
            51  C1a C     5.1621   -2.4724
BOND        56
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Down
            15    8  16 2
            16    9  17 1
            17   11  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   21  15 1 #Down
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 1
            29   23  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   31  39 1
            39   33  40 2
            40   34  41 1
            41   34  42 1 #Down
            42   36  43 1 #Down
            43   37  44 1
            44   37  45 2
            45   39  46 2
            46   39  47 1
            47   40  48 1
            48   41  49 1 #Down
            49   48  50 1
            50   49  51 1
            51    7  12 1
            52    9  16 1
            53   13  18 2
            54   26  31 2
            55   36  41 1
            56   40  46 1


entry: C06784
name: --- - Pradimicin A
formula: C40H44N2O18
kcf:
ATOM        60
            1   C8y C    -0.6931    0.6897
            2   C8y C    -0.0414    1.0552
            3   C8y C    -0.7069   -0.0621
            4   C8y C    -1.3414    1.0690
            5   C8y C     0.6000    0.6690
            6   C8y C    -0.0276    1.8035
            7   C8x C    -1.3552   -0.4345
            8   C1y C    -0.0621   -0.4483
            9   C8y C    -1.9966    0.7000
            10  O1a O    -1.3483    1.8241
            11  C1y C     0.5931   -0.0793
            12  C8x C     1.2586    1.0310
            13  C8y C     0.6276    2.1690
            14  O1a O    -0.6828    2.1828
            15  C8y C    -2.0035   -0.0517
            16  O1a O    -0.0690   -1.2000
            17  C5x C    -2.6483    1.0793
            18  O2a O     1.2414   -0.4552
            19  C8y C     1.2724    1.7793
            20  C5a C     0.6241    2.9207
            21  C5x C    -2.6552   -0.4276
            22  C8y C    -3.3034    0.7069
            23  O5x O    -2.6552    1.8345
            24  C1y C     1.8897   -0.8310
            25  C1a C     1.9207    2.1655
            26  N1b N     1.2759    3.3000
            27  O5a O    -0.0310    3.2966
            28  C8y C    -3.3069   -0.0483
            29  O5x O    -2.6621   -1.1793
            30  C8x C    -3.9517    1.0828
            31  C1y C     1.8862   -1.5793
            32  O2x O     2.5414   -0.4586
            33  C1c C     1.2724    4.0483
            34  C8y C    -3.9517   -0.4241
            35  C8y C    -4.6069    0.7069
            36  C1y C     2.5345   -1.9586
            37  O1a O     1.2345   -1.9517
            38  C1y C     3.1862   -0.8379
            39  C6a C     1.9207    4.4276
            40  C1a C     0.6207    4.4241
            41  C8x C    -4.6069   -0.0483
            42  O1a O    -3.9586   -1.1793
            43  O2a O    -5.2621    1.0828
            44  C1y C     3.1828   -1.5862
            45  O2a O     2.5241   -2.7034
            46  C1a C     3.8310   -0.4552
            47  O6a O     2.5655    4.0552
            48  O6a O     1.9172    5.1793
            49  C1a C    -5.9138    0.7103
            50  N1b N     3.8276   -1.9586
            51  C1y C     1.8759   -3.0759
            52  C1a C     4.4759   -1.5793
            53  C1y C     1.8759   -3.8276
            54  O2x O     1.2241   -2.7000
            55  C1y C     1.2241   -4.2034
            56  O1a O     2.5207   -4.2000
            57  C1x C     0.5724   -3.0759
            58  C1y C     0.5724   -3.8276
            59  O1a O     1.2207   -4.9483
            60  O1a O    -0.0793   -4.1966
BOND        66
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   12  19 2
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 2
            23   24  18 1 #Down
            24   19  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 2
            29   22  30 1
            30   24  31 1
            31   24  32 1
            32   26  33 1
            33   28  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1 #Up
            37   32  38 1
            38   33  39 1
            39   33  40 1
            40   34  41 2
            41   34  42 1
            42   35  43 1
            43   36  44 1
            44   36  45 1 #Down
            45   38  46 1 #Down
            46   39  47 1
            47   39  48 2
            48   43  49 1
            49   44  50 1 #Down
            50   51  45 1 #Up
            51   50  52 1
            52   51  53 1
            53   51  54 1
            54   53  55 1
            55   53  56 1 #Down
            56   54  57 1
            57   55  58 1
            58   55  59 1 #Up
            59   58  60 1 #Down
            60    8  11 1
            61    9  15 2
            62   13  19 1
            63   22  28 2
            64   35  41 1
            65   38  44 1
            66   57  58 1


entry: C06785
name: --- - Dexylosylpradimicin C
formula: C34H34N2O14
kcf:
ATOM        50
            1   C8y C    -0.4241   -0.0241
            2   C8y C     0.2966    0.3759
            3   C8y C    -0.4379   -0.8517
            4   C8y C    -1.1345    0.3931
            5   C8y C     1.0035   -0.0483
            6   C8y C     0.3103    1.2000
            7   C8x C    -1.1517   -1.2621
            8   C1y C     0.2724   -1.2793
            9   C8y C    -1.8552   -0.0138
            10  O1a O    -1.1414    1.2241
            11  C1y C     0.9931   -0.8724
            12  C8x C     1.7241    0.3483
            13  C8y C     1.0345    1.6000
            14  O1a O    -0.4103    1.6172
            15  C8y C    -1.8621   -0.8379
            16  O1a O     0.2655   -2.1069
            17  C5x C    -2.5724    0.4034
            18  O2a O     1.7069   -1.2862
            19  C8y C     1.7414    1.1724
            20  C5a C     1.0276    2.4310
            21  C5x C    -2.5793   -1.2552
            22  C8y C    -3.2931   -0.0069
            23  O5x O    -2.5793    1.2345
            24  C1y C     2.4207   -1.6965
            25  C1a C     2.4552    1.5966
            26  N1b N     1.7448    2.8483
            27  O5a O     0.3069    2.8448
            28  C8y C    -3.2966   -0.8345
            29  O5x O    -2.5897   -2.0828
            30  C8x C    -4.0103    0.4069
            31  C1y C     2.4172   -2.5241
            32  O2x O     3.1379   -1.2897
            33  C1c C     1.7414    3.6724
            34  C8y C    -4.0103   -1.2517
            35  C8y C    -4.7310   -0.0069
            36  C1y C     3.1276   -2.9379
            37  O1a O     1.7000   -2.9310
            38  C1y C     3.8483   -1.7069
            39  C6a C     2.4552    4.0897
            40  C1a C     1.0241    4.0862
            41  C8x C    -4.7310   -0.8345
            42  O1a O    -4.0172   -2.0828
            43  O2a O    -5.4517    0.4069
            44  C1y C     3.8448   -2.5310
            45  O1a O     3.1207   -3.7621
            46  C1a C     4.5586   -1.2862
            47  O6a O     3.1655    3.6759
            48  O6a O     2.4483    4.9138
            49  C1a C    -6.1690   -0.0034
            50  N1a N     4.5552   -2.9414
BOND        55
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   12  19 2
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 2
            23   24  18 1 #Down
            24   19  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 2
            29   22  30 1
            30   24  31 1
            31   24  32 1
            32   26  33 1
            33   28  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1 #Up
            37   32  38 1
            38   33  39 1
            39   33  40 1
            40   34  41 2
            41   34  42 1
            42   35  43 1
            43   36  44 1
            44   36  45 1 #Down
            45   38  46 1 #Down
            46   39  47 1
            47   39  48 2
            48   43  49 1
            49   44  50 1 #Down
            50    8  11 1
            51    9  15 2
            52   13  19 1
            53   22  28 2
            54   35  41 1
            55   38  44 1


entry: C06786
name: --- - Pradimicin C
formula: C39H42N2O18
kcf:
ATOM        59
            1   C8y C     0.0345    1.0276
            2   C8y C    -0.6172    0.6621
            3   C8y C     0.6759    0.6414
            4   C8y C     0.0483    1.7759
            5   C8y C    -0.6310   -0.0897
            6   C8y C    -1.2655    1.0414
            7   C1y C     0.6690   -0.1069
            8   C8x C     1.3345    1.0035
            9   C8y C     0.7034    2.1414
            10  O1a O    -0.6069    2.1552
            11  C8x C    -1.2793   -0.4621
            12  C1y C     0.0138   -0.4759
            13  C8y C    -1.9207    0.6759
            14  O1a O    -1.2724    1.7966
            15  O2a O     1.3172   -0.4828
            16  C8y C     1.3483    1.7517
            17  C5a C     0.7000    2.8966
            18  C8y C    -1.9276   -0.0759
            19  O1a O     0.0069   -1.2276
            20  C5x C    -2.5724    1.0517
            21  C1y C     1.9655   -0.8586
            22  C1a C     1.9966    2.1379
            23  N1b N     1.3517    3.2724
            24  O5a O     0.0448    3.2690
            25  C5x C    -2.5793   -0.4552
            26  C8y C    -3.2276    0.6793
            27  O5x O    -2.5793    1.8069
            28  C1y C     1.9621   -1.6069
            29  O2x O     2.6172   -0.4862
            30  C1c C     1.3483    4.0241
            31  C8y C    -3.2310   -0.0724
            32  O5x O    -2.5862   -1.2069
            33  C8x C    -3.8759    1.0552
            34  C1y C     2.6103   -1.9862
            35  O1a O     1.3103   -1.9793
            36  C1y C     3.2621   -0.8621
            37  C6a C     1.9966    4.4034
            38  C1a C     0.6966    4.3966
            39  C8y C    -3.8759   -0.4517
            40  C8y C    -4.5310    0.6793
            41  O2a O     2.6000   -2.7310
            42  C1y C     3.2586   -1.6138
            43  C1a C     3.9069   -0.4828
            44  O6a O     2.6414    4.0276
            45  O6a O     1.9931    5.1517
            46  C8x C    -4.5310   -0.0724
            47  O1a O    -3.8828   -1.2069
            48  O2a O    -5.1862    1.0552
            49  C1y C     1.9517   -3.1034
            50  N1a N     3.9034   -1.9862
            51  C1a C    -5.8379    0.6828
            52  C1y C     1.9517   -3.8552
            53  O2x O     1.3000   -2.7276
            54  C1y C     1.3000   -4.2310
            55  O1a O     2.5966   -4.2276
            56  C1x C     0.6483   -3.1034
            57  C1y C     0.6483   -3.8552
            58  O1a O     1.2966   -4.9759
            59  O1a O    -0.0034   -4.2241
BOND        65
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Down
            15    8  16 2
            16    9  17 1
            17   11  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   21  15 1 #Down
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 1
            29   23  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   31  39 1
            39   33  40 2
            40   34  41 1 #Down
            41   34  42 1
            42   36  43 1 #Down
            43   37  44 1
            44   37  45 2
            45   39  46 2
            46   39  47 1
            47   40  48 1
            48   49  41 1 #Up
            49   42  50 1 #Down
            50   48  51 1
            51   49  52 1
            52   49  53 1
            53   52  54 1
            54   52  55 1 #Down
            55   53  56 1
            56   54  57 1
            57   54  58 1 #Up
            58   57  59 1 #Down
            59    7  12 1
            60    9  16 1
            61   13  18 2
            62   26  31 2
            63   36  42 1
            64   40  46 1
            65   56  57 1


entry: C06787
name: --- - Dexylosylbenanomicin A
formula: C34H33NO15
kcf:
ATOM        50
            1   C8y C    -0.4241   -0.0241
            2   C8y C     0.2966    0.3759
            3   C8y C    -0.4379   -0.8517
            4   C8y C    -1.1345    0.3931
            5   C8y C     1.0035   -0.0483
            6   C8y C     0.3103    1.2000
            7   C8x C    -1.1517   -1.2621
            8   C1y C     0.2724   -1.2793
            9   C8y C    -1.8552   -0.0138
            10  O1a O    -1.1414    1.2241
            11  C1y C     0.9931   -0.8724
            12  C8x C     1.7241    0.3483
            13  C8y C     1.0345    1.6000
            14  O1a O    -0.4103    1.6172
            15  C8y C    -1.8621   -0.8379
            16  O1a O     0.2655   -2.1069
            17  C5x C    -2.5724    0.4034
            18  O2a O     1.7069   -1.2862
            19  C8y C     1.7414    1.1724
            20  C5a C     1.0276    2.4310
            21  C5x C    -2.5793   -1.2552
            22  C8y C    -3.2931   -0.0069
            23  O5x O    -2.5793    1.2345
            24  C1y C     2.4207   -1.6965
            25  C1a C     2.4552    1.5966
            26  N1b N     1.7448    2.8483
            27  O5a O     0.3069    2.8448
            28  C8y C    -3.2966   -0.8345
            29  O5x O    -2.5897   -2.0828
            30  C8x C    -4.0103    0.4069
            31  C1y C     2.4172   -2.5241
            32  O2x O     3.1379   -1.2897
            33  C1c C     1.7414    3.6724
            34  C8y C    -4.0103   -1.2517
            35  C8y C    -4.7310   -0.0069
            36  C1y C     3.1276   -2.9379
            37  O1a O     1.7000   -2.9310
            38  C1y C     3.8483   -1.7069
            39  C6a C     2.4552    4.0897
            40  C1a C     1.0241    4.0862
            41  C8x C    -4.7310   -0.8345
            42  O1a O    -4.0172   -2.0828
            43  O2a O    -5.4517    0.4069
            44  C1y C     3.8448   -2.5310
            45  O1a O     3.1207   -3.7621
            46  C1a C     4.5586   -1.2862
            47  O6a O     3.1655    3.6759
            48  O6a O     2.4483    4.9138
            49  C1a C    -6.1690   -0.0034
            50  O1a O     4.5552   -2.9414
BOND        55
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   12  19 2
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 2
            23   24  18 1 #Down
            24   19  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 2
            29   22  30 1
            30   24  31 1
            31   24  32 1
            32   26  33 1
            33   28  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1 #Up
            37   32  38 1
            38   33  39 1
            39   33  40 1
            40   34  41 2
            41   34  42 1
            42   35  43 1
            43   36  44 1
            44   36  45 1 #Down
            45   38  46 1 #Down
            46   39  47 1
            47   39  48 2
            48   43  49 1
            49   44  50 1 #Down
            50    8  11 1
            51    9  15 2
            52   13  19 1
            53   22  28 2
            54   35  41 1
            55   38  44 1


entry: C06788
name: --- - Benanomicin A
formula: C39H41NO19
kcf:
ATOM        59
            1   C8y C     0.0345    1.0276
            2   C8y C    -0.6172    0.6621
            3   C8y C     0.6759    0.6414
            4   C8y C     0.0483    1.7759
            5   C8y C    -0.6310   -0.0897
            6   C8y C    -1.2655    1.0414
            7   C1y C     0.6690   -0.1069
            8   C8x C     1.3345    1.0035
            9   C8y C     0.7034    2.1414
            10  O1a O    -0.6069    2.1552
            11  C8x C    -1.2793   -0.4621
            12  C1y C     0.0138   -0.4759
            13  C8y C    -1.9207    0.6759
            14  O1a O    -1.2724    1.7966
            15  O2a O     1.3172   -0.4828
            16  C8y C     1.3483    1.7517
            17  C5a C     0.7000    2.8966
            18  C8y C    -1.9276   -0.0759
            19  O1a O     0.0069   -1.2276
            20  C5x C    -2.5724    1.0517
            21  C1y C     1.9655   -0.8586
            22  C1a C     1.9966    2.1379
            23  N1b N     1.3517    3.2724
            24  O5a O     0.0448    3.2690
            25  C5x C    -2.5793   -0.4552
            26  C8y C    -3.2276    0.6793
            27  O5x O    -2.5793    1.8069
            28  C1y C     1.9621   -1.6069
            29  O2x O     2.6172   -0.4862
            30  C1c C     1.3483    4.0241
            31  C8y C    -3.2310   -0.0724
            32  O5x O    -2.5862   -1.2069
            33  C8x C    -3.8759    1.0552
            34  C1y C     2.6103   -1.9862
            35  O1a O     1.3103   -1.9793
            36  C1y C     3.2621   -0.8621
            37  C6a C     1.9966    4.4034
            38  C1a C     0.6966    4.3966
            39  C8y C    -3.8759   -0.4517
            40  C8y C    -4.5310    0.6793
            41  O2a O     2.6000   -2.7310
            42  C1y C     3.2586   -1.6138
            43  C1a C     3.9069   -0.4828
            44  O6a O     2.6414    4.0276
            45  O6a O     1.9931    5.1517
            46  C8x C    -4.5310   -0.0724
            47  O1a O    -3.8828   -1.2069
            48  O2a O    -5.1862    1.0552
            49  C1y C     1.9517   -3.1034
            50  O1a O     3.9034   -1.9862
            51  C1a C    -5.8379    0.6828
            52  C1y C     1.9517   -3.8552
            53  O2x O     1.3000   -2.7276
            54  C1y C     1.3000   -4.2310
            55  O1a O     2.5966   -4.2276
            56  C1x C     0.6483   -3.1034
            57  C1y C     0.6483   -3.8552
            58  O1a O     1.2966   -4.9759
            59  O1a O    -0.0034   -4.2241
BOND        65
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Down
            15    8  16 2
            16    9  17 1
            17   11  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   21  15 1 #Down
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 1
            29   23  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   31  39 1
            39   33  40 2
            40   34  41 1 #Down
            41   34  42 1
            42   36  43 1 #Down
            43   37  44 1
            44   37  45 2
            45   39  46 2
            46   39  47 1
            47   40  48 1
            48   49  41 1 #Up
            49   42  50 1 #Down
            50   48  51 1
            51   49  52 1
            52   49  53 1
            53   52  54 1
            54   52  55 1 #Down
            55   53  56 1
            56   54  57 1
            57   54  58 1 #Up
            58   57  59 1 #Down
            59    7  12 1
            60    9  16 1
            61   13  18 2
            62   26  31 2
            63   36  42 1
            64   40  46 1
            65   56  57 1


entry: C06789
name: --- - Tetrachloroethene - Perchloroethylene - PCE
formula: C2Cl4
kcf:
ATOM        6
            1   C2c C    -0.4138   -0.0069
            2   C2c C     0.4207   -0.0069
            3   X   Cl   -0.8345   -0.6897
            4   X   Cl   -0.8310    0.7138
            5   X   Cl    0.8310   -0.7276
            6   X   Cl    0.8310    0.7172
BOND        5
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1


entry: C06790
name: --- - Trichloroethene - Trichloroethylene - TCE
formula: C2HCl3
kcf:
ATOM        5
            1   C2c C    -0.2517    0.1379
            2   C2b C     0.5862    0.1379
            3   X   Cl   -0.6724   -0.5483
            4   X   Cl   -0.6690    0.8621
            5   X   Cl    1.0035   -0.5862
BOND        4
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1


entry: C06791
name: --- - trans-1,2-Dichloroethene - trans-Acetylene dichloride
formula: C2H2Cl2
kcf:
ATOM        4
            1   C2b C    -0.4138    0.0000
            2   C2b C     0.4138    0.0000
            3   X   Cl   -0.8276    0.7138
            4   X   Cl    0.8276   -0.7138
BOND        3
            1     1   2 2
            2     1   3 1
            3     2   4 1


entry: C06792
name: --- - cis-1,2-Dichloroethene - cis-Acetylene dichloride
formula: C2H2Cl2
kcf:
ATOM        4
            1   C2b C    -0.4172    0.3517
            2   C2b C     0.4207    0.3517
            3   X   Cl   -0.8379   -0.3345
            4   X   Cl    0.8345   -0.3724
BOND        3
            1     1   2 2
            2     1   3 1
            3     2   4 1


entry: C06793
name: --- - Vinyl chloride - Chloroethylene
formula: C2H3Cl
kcf:
ATOM        3
            1   C2b C     0.1379    0.2379
            2   C2a C    -0.6897    0.2379
            3   X   Cl    0.5517   -0.4759
BOND        2
            1     1   2 2
            2     1   3 1


entry: C06799
name: --- - Granaticin
formula: C22H20O10
kcf:
ATOM        32
            1   C8y C    -1.2931   -0.4276
            2   C8y C    -1.2931    0.3379
            3   C1z C    -1.9690   -0.8276
            4   C8y C    -0.6172   -0.8276
            5   C1y C    -1.9828    0.7172
            6   C8y C    -0.6172    0.7172
            7   C1y C    -2.6552   -0.4276
            8   C1y C    -3.5931   -0.8379
            9   O1a O    -1.9655   -1.6138
            10  C8y C     0.0552   -0.4276
            11  O1a O    -0.6172   -1.6035
            12  C1x C    -2.6552    0.3379
            13  O2x O    -3.5931    0.7414
            14  C8y C     0.0552    0.3379
            15  O1a O    -0.6172    1.4552
            16  O1a O    -1.9724   -0.0310
            17  C1a C    -4.1241   -1.3621
            18  C5x C     0.7207   -0.8241
            19  C5x C     0.7207    0.7138
            20  C2y C     1.3897   -0.4276
            21  O5x O     0.7207   -1.6035
            22  C2y C     1.3897    0.3379
            23  O5x O     0.7207    1.4552
            24  C1y C     2.0621   -0.8379
            25  C1y C     2.0517    0.7172
            26  O2x O     2.7379   -0.4276
            27  C1a C     2.0621   -1.6035
            28  C1y C     2.7379    0.3379
            29  O7x O     2.2379    1.4724
            30  C1x C     3.3310    0.8517
            31  C7x C     3.1034    1.4724
            32  O7x O     3.4690    2.1207
BOND        37
            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     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 1 #Down
            16    8  17 1 #Up
            17   10  18 1
            18   14  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 1
            28   25  29 1
            29   28  30 1
            30   29  31 1
            31   31  32 2
            32    7  12 1
            33    8  13 1
            34   10  14 2
            35   20  22 2
            36   26  28 1
            37   30  31 1


entry: C06800
name: --- - Aflatoxin B1
formula: C17H12O6
kcf:
ATOM        23
            1   C8y C    -0.9276   -0.3207
            2   C8y C    -0.2138    0.0897
            3   C1y C    -1.7103   -0.0586
            4   C8y C    -0.9310   -1.1483
            5   C8y C     0.4966   -0.3241
            6   O7x O    -0.2103    0.9138
            7   C1y C    -2.2000   -0.7310
            8   C2x C    -2.1966    0.6172
            9   C8x C    -0.2138   -1.5586
            10  O2x O    -1.7172   -1.4000
            11  C8y C     1.2138    0.0828
            12  C8y C     0.4966   -1.1483
            13  C8y C     0.5069    1.3207
            14  O2x O    -2.9897   -0.4690
            15  C2x C    -2.9862    0.3621
            16  C8y C     1.2172    0.9069
            17  C1x C     1.9931   -0.1759
            18  O2a O     1.2138   -1.5586
            19  O7x O     0.5000    2.1483
            20  C5x C     2.0000    1.1552
            21  C1x C     2.4793    0.4897
            22  C1a C     1.9241   -1.1379
            23  O5x O     2.2586    1.9414
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 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 2
            23    7  10 1
            24    9  12 2
            25   13  16 1
            26   14  15 1
            27   20  21 1


entry: C06801
name: --- - Tetracenomycin C
formula: C23H20O11
kcf:
ATOM        34
            1   C2y C     5.6667   -5.0208
            2   C2x C     5.6667   -5.8500
            3   C5x C     6.3870   -6.2667
            4   C1y C     6.3870   -4.6083
            5   C1z C     7.1032   -5.0208
            6   C1z C     7.0997   -5.8500
            7   C5x C     7.8166   -6.2697
            8   C5x C     7.8236   -4.6114
            9   C8y C     8.5404   -5.0269
            10  C8y C     8.5330   -5.8539
            11  C8y C     9.2460   -6.2760
            12  C8x C     9.2609   -4.6219
            13  C8y C     9.9698   -5.0398
            14  C8y C     9.9579   -5.8666
            15  C8y C    10.6686   -6.2924
            16  C8x C    10.6923   -4.6388
            17  C8y C    11.4029   -5.0604
            18  C8y C    11.3872   -5.8829
            19  C7a C    12.0923   -6.3098
            20  O7a O    12.8130   -5.9142
            21  O2a O    12.1236   -4.6647
            22  O5x O     6.3889   -7.0958
            23  O1a O     6.3880   -3.7792
            24  O1a O     7.0958   -4.1917
            25  O1a O     7.0917   -6.6750
            26  O2a O     4.9482   -4.6079
            27  O5x O     7.8271   -3.7823
            28  O5x O     7.8150   -7.0988
            29  O1a O     9.2398   -7.1051
            30  C1a C    10.6595   -7.1214
            31  O7a O    12.0765   -7.1388
            32  C1a C    13.5236   -6.3403
            33  C1a C     4.2335   -5.0201
            34  C1a C    12.1393   -3.8357
BOND        37
            1    16  13 1
            2     7  10 1
            3     9   8 1
            4     8   5 1
            5     5   4 1
            6     4   1 1
            7    17  18 1
            8    18  19 1
            9    19  20 1
            10   21  17 1
            11    1   2 2
            12    3  22 2
            13    9  10 2
            14    4  23 1 #Up
            15   10  11 1
            16    5  24 1 #Up
            17   11  14 2
            18    6  25 1 #Up
            19   13  12 2
            20    1  26 1
            21   12   9 1
            22    2   3 1
            23    8  27 2
            24    3   6 1
            25    7  28 2
            26    5   6 1
            27   11  29 1
            28    6   7 1
            29   15  30 1
            30   13  14 1
            31   14  15 1
            32   19  31 2
            33   20  32 1
            34   15  18 2
            35   26  33 1
            36   17  16 2
            37   21  34 1


entry: C06802
name: --- - Acarbose
formula: C25H43NO18
kcf:
ATOM        44
            1   C1y C    25.9409  -15.9600
            2   C1y C    26.6207  -14.7513
            3   O2a O    24.4740  -15.9788
            4   C1y C    26.6459  -17.1623
            5   O2x O    28.0246  -14.7387
            6   C1b C    25.9031  -13.5427
            7   C1y C    23.0765  -15.9914
            8   C1y C    28.0434  -17.1561
            9   O1a O    25.9535  -18.3837
            10  C1y C    28.7422  -15.9412
            11  O1a O    26.6081  -12.3214
            12  C1y C    22.3778  -17.2065
            13  O2x O    22.3589  -14.7891
            14  O1a O    28.7485  -18.3585
            15  O2a O    30.1397  -15.9222
            16  C1y C    20.9802  -17.2191
            17  O1a O    23.0829  -18.4151
            18  C1y C    20.9550  -14.8017
            19  C1y C    31.5812  -15.8908
            20  C1y C    20.2751  -16.0166
            21  O1a O    20.2877  -18.4466
            22  C1a C    20.2373  -13.5929
            23  C1y C    32.2739  -14.6759
            24  C1y C    32.2801  -17.0931
            25  N1b N    18.9784  -16.0860
            26  O2x O    33.6713  -14.6695
            27  C1b C    31.5560  -13.4608
            28  C1y C    33.6839  -17.0806
            29  O1a O    31.6002  -18.3081
            30  C1y C    17.5809  -16.0986
            31  C1y C    34.3889  -15.8656
            32  O1a O    32.2487  -12.2522
            33  O1a O    34.3951  -18.2893
            34  C2x C    16.8695  -14.8898
            35  C1y C    16.8821  -17.3835
            36  O1a O    35.7864  -15.8592
            37  C2y C    15.4658  -14.9024
            38  C1y C    15.4784  -17.3323
            39  O1a O    17.5871  -18.5220
            40  C1y C    14.7731  -16.1300
            41  C1b C    14.7479  -13.6937
            42  O1a O    14.7857  -18.5472
            43  O1a O    13.3756  -16.1112
            44  O1a O    15.4342  -12.4788
BOND        47
            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 #Down
            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   12  17 1 #Down
            17   13  18 1
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   18  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   23  26 1
            26   23  27 1 #Up
            27   24  28 1
            28   24  29 1 #Up
            29   30  25 1 #Down
            30   26  31 1
            31   27  32 1
            32   28  33 1 #Down
            33   30  34 1
            34   30  35 1
            35   31  36 1 #Up
            36   34  37 2
            37   35  38 1
            38   35  39 1 #Down
            39   37  40 1
            40   37  41 1
            41   38  42 1 #Up
            42   40  43 1 #Up
            43   41  44 1
            44    8  10 1
            45   18  20 1
            46   28  31 1
            47   38  40 1


entry: C06803
name: --- - Acebutolol
formula: C18H28N2O4
kcf:
ATOM        24
            1   C8y C    20.9300  -14.8400
            2   C8y C    19.7400  -15.5400
            3   C8x C    22.1200  -15.4700
            4   O2a O    20.9300  -13.4400
            5   C8x C    19.7400  -16.9400
            6   C5a C    18.5500  -14.8400
            7   C8x C    22.1200  -16.8700
            8   C1b C    22.1200  -12.6700
            9   C8y C    20.9300  -17.6400
            10  C1a C    17.2900  -15.5400
            11  O5a O    18.5500  -13.4400
            12  C1c C    23.3100  -13.3700
            13  N1b N    20.9300  -19.0400
            14  C1b C    24.5000  -12.6700
            15  O1a O    23.3100  -14.7700
            16  C5a C    19.7400  -19.7400
            17  N1b N    25.7600  -13.3700
            18  C1b C    18.5500  -19.0400
            19  O5a O    19.7400  -21.1400
            20  C1c C    26.9500  -12.6000
            21  C1b C    17.3600  -19.7400
            22  C1a C    28.1400  -13.3000
            23  C1a C    26.9500  -11.2000
            24  C1a C    16.1000  -19.1100
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24    7   9 2


entry: C06804
name: --- - Acetaminophen
formula: C8H9NO2
kcf:
ATOM        11
            1   C8y C    21.1806  -16.6437
            2   C8x C    21.1806  -18.0466
            3   C8x C    19.9699  -15.9511
            4   N1b N    22.3914  -15.9511
            5   C8x C    19.9699  -18.7509
            6   C8x C    18.7534  -16.6437
            7   C5a C    23.6080  -16.6496
            8   C8y C    18.7534  -18.0466
            9   C1a C    24.8186  -15.9511
            10  O5a O    23.6020  -18.0466
            11  O1a O    17.5425  -18.7509
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     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 2


entry: C06805
name: --- - Acetazolamide
formula: C4H6N4O3S2
kcf:
ATOM        13
            1   C8y C    19.6602  -17.3655
            2   S2x S    20.7952  -16.5406
            3   N5x N    20.0991  -18.6934
            4   S4a S    18.2620  -17.3595
            5   C8y C    21.9303  -17.3655
            6   N5x N    21.4973  -18.6934
            7   N1a N    18.2503  -18.7579
            8   O3c O    18.2503  -15.9613
            9   O3c O    16.8579  -17.3595
            10  N1b N    23.1354  -16.6517
            11  C5a C    24.3464  -17.3538
            12  C1a C    25.5574  -16.6459
            13  O5a O    24.3464  -18.7519
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13    5   6 2


entry: C06806
name: --- - Acetohexamide
formula: C15H20N2O4S
kcf:
ATOM        22
            1   C8x C    23.1211  -17.8252
            2   C8y C    23.1211  -19.2313
            3   C8x C    24.3387  -19.9343
            4   C8x C    25.5564  -19.2313
            5   C8y C    25.5564  -17.8252
            6   C8x C    24.3387  -17.1222
            7   S4a S    26.7928  -17.1112
            8   N1b N    28.0032  -17.8099
            9   C5a C    21.9034  -19.9343
            10  C1a C    20.7028  -19.2409
            11  O5a O    21.9033  -21.3401
            12  C5a C    29.1906  -17.1241
            13  N1b N    30.3897  -17.8164
            14  O5a O    29.1906  -15.7164
            15  C1y C    31.5828  -17.1274
            16  C1x C    32.7790  -17.8181
            17  C1x C    33.9967  -17.1151
            18  C1x C    33.9967  -15.7091
            19  C1x C    32.8005  -15.0184
            20  C1x C    31.5829  -15.7214
            21  O3c O    27.7871  -16.1169
            22  O3c O    25.7987  -16.1169
BOND        23
            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     5   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    9  11 2
            12    8  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22    7  21 2
            23    7  22 2


entry: C06807
name: --- - Acetophenazine
formula: C23H29N3O2S
kcf:
ATOM        29
            1   C8y C    20.2064  -19.8627
            2   N1y N    19.0103  -19.1917
            3   C8y C    20.2531  -21.2687
            4   C8x C    21.4025  -19.1275
            5   C8y C    17.8143  -19.9094
            6   S2x S    19.0511  -21.9806
            7   C8x C    21.4842  -21.9281
            8   C8x C    22.6276  -19.7926
            9   C8y C    17.7619  -21.3038
            10  C8x C    16.5832  -19.2267
            11  C8y C    22.6043  -21.1929
            12  C8x C    16.6299  -22.0273
            13  C8x C    15.3814  -19.9444
            14  C5a C    23.8414  -21.8523
            15  C8x C    15.4047  -21.3505
            16  C1a C    25.0374  -21.1171
            17  O5a O    23.8879  -23.2524
            18  C1b C    19.0595  -17.7809
            19  C1b C    20.2474  -17.0714
            20  C1b C    20.2300  -15.6800
            21  N1y N    21.4336  -14.9649
            22  C1x C    22.6507  -15.6475
            23  C1x C    23.8543  -14.9324
            24  N1y N    23.8368  -13.5325
            25  C1x C    22.6197  -12.8499
            26  C1x C    21.4161  -13.5650
            27  C1b C    25.0824  -12.8100
            28  C1b C    26.2949  -13.5100
            29  O1a O    27.5073  -12.8100
BOND        32
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16   14  17 2
            17    6   9 1
            18    8  11 1
            19   13  15 1
            20    2  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   28  29 1


entry: C06808
name: --- - Acetohydroxamic acid
formula: C2H5NO2
kcf:
ATOM        5
            1   C5a C    20.5847  -17.0100
            2   N1b N    21.7951  -16.3083
            3   C1a C    19.3742  -16.3083
            4   O5a O    20.5847  -18.4075
            5   O1b O    23.0114  -17.0100
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C06809
name: --- - Acetylcysteine
formula: C5H9NO3S
kcf:
ATOM        10
            1   C1c C    20.6386  -17.3659
            2   N1b N    21.8510  -16.6605
            3   C6a C    19.4319  -16.6605
            4   C1b C    20.6328  -18.7650
            5   C5a C    23.0636  -17.3659
            6   O6a O    18.2136  -17.3543
            7   O6a O    19.4262  -15.2557
            8   S1a S    19.4203  -19.4528
            9   C1a C    24.2702  -16.6605
            10  O5a O    23.0519  -18.7650
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2


entry: C06810
name: --- - Acyclovir - Aciclovir
formula: C8H11N5O3
kcf:
ATOM        16
            1   C8y C    22.4924  -17.8327
            2   C8y C    22.4865  -16.4285
            3   N4y N    21.1582  -18.2753
            4   N5x N    23.7100  -18.5375
            5   N5x N    21.1525  -16.0033
            6   C8y C    23.7100  -15.7353
            7   C8x C    20.3311  -17.1393
            8   C1b C    21.1466  -19.6678
            9   C8y C    24.9160  -17.8327
            10  N4x N    24.9160  -16.4344
            11  O5x O    23.7100  -14.3314
            12  O2a O    19.9290  -20.3552
            13  N1a N    26.1277  -18.5375
            14  C1b C    18.7230  -19.6502
            15  C1b C    17.5056  -20.3319
            16  O1a O    16.3054  -19.6269
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16    5   7 2
            17    9  10 1


entry: C06812
name: --- - Lincomycin
formula: C18H34N2O6S
kcf:
ATOM        27
            1   C1y C    37.3927  -17.7169
            2   C1c C    36.1929  -17.0213
            3   O2x O    38.6098  -17.0213
            4   C1y C    37.3927  -19.1079
            5   N1b N    34.9873  -17.7169
            6   C1c C    36.1813  -15.3522
            7   C1y C    39.8096  -17.7169
            8   C1y C    38.6098  -19.8035
            9   O1a O    36.1929  -19.8092
            10  C5a C    33.7761  -17.0272
            11  C1a C    37.3754  -14.6450
            12  O1a O    34.9698  -14.6625
            13  C1y C    39.8096  -19.1079
            14  S2a S    41.0211  -17.0213
            15  O1a O    38.6098  -21.2062
            16  C1y C    32.5646  -17.7169
            17  O5a O    33.7761  -15.6361
            18  O1a O    41.0211  -19.8035
            19  C1a C    42.2267  -17.7169
            20  C1x C    32.9935  -19.0327
            21  N1y N    31.1851  -17.7169
            22  C1y C    31.8747  -19.8440
            23  C1x C    30.7620  -19.0327
            24  C1a C    30.3678  -16.5982
            25  C1b C    31.8747  -21.2294
            26  C1b C    30.6693  -21.9134
            27  C1a C    29.4637  -21.2178
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    7  14 1 #Down
            14    8  15 1 #Up
            15   16  10 1 #Down
            16   10  17 2
            17   13  18 1 #Down
            18   14  19 1
            19   16  20 1
            20   16  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   22  25 1 #Up
            25   25  26 1
            26   26  27 1
            27    8  13 1
            28   22  23 1


entry: C06813
name: --- - Nitrobenzene - Nitrobenzol
formula: C6H5NO2
kcf:
ATOM        9
            1   C8y C     5.0583  -11.9422
            2   C8x C     4.3411  -12.3526
            3   C8x C     5.7721  -12.3526
            4   N2b N     5.0583  -11.1181 #+
            5   C8x C     4.3411  -13.1802
            6   C8x C     5.7721  -13.1802
            7   O0  O     5.7755  -10.7043 #-
            8   O3a O     4.3445  -10.7043
            9   C8x C     5.0583  -13.5905
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 2


entry: C06814
name: --- - D-Xylose-5-phosphate
formula: C5H11O8P
kcf:
ATOM        14
            1   C1c C     0.9069   -0.3517
            2   C1c C     0.1931    0.0552
            3   C1c C     1.6172    0.0621
            4   O1a O     0.9069   -1.1759
            5   C1b C    -0.5172   -0.3552
            6   O1a O     0.1931    0.8828
            7   C4a C     2.3310   -0.3483
            8   O1a O     1.6172    0.8862
            9   O2b O    -1.2310    0.0517
            10  O4a O     3.0448    0.0655
            11  P1b P    -2.0552    0.0552
            12  O1c O    -2.8828    0.0552
            13  O1c O    -2.0621   -0.7690
            14  O3b O    -2.0621    0.8828
BOND        13
            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 1 #Up
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2


entry: C06817
name: --- - Alprazolam
formula: C17H13ClN4
kcf:
ATOM        22
            1   C2y C    27.8918  -16.7954
            2   C8y C    27.0400  -15.7011
            3   C8y C    27.3569  -14.3464
            4   N4y N    28.6052  -13.7555
            5   N2x N    29.2915  -16.8031
            6   C8y C    29.8607  -14.3595
            7   C1x C    30.1627  -15.7185
            8   C8x C    26.3425  -13.3948
            9   C8x C    25.0114  -13.7976
            10  C8y C    24.6944  -15.1523
            11  C8x C    25.7088  -16.1037
            12  C8y C    27.2653  -18.0670
            13  C8x C    25.8478  -18.0902
            14  C8x C    25.2326  -19.4073
            15  C8x C    26.0054  -20.5636
            16  C8x C    27.4249  -20.6102
            17  C8x C    28.0380  -19.2235
            18  N5x N    30.8232  -13.3521
            19  N5x N    30.1625  -12.1254
            20  C8y C    28.7916  -12.3747
            21  C1a C    27.7850  -11.4129
            22  X   Cl   23.3525  -15.5583
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    6  18 2
            21   18  19 1
            22   19  20 2
            23    4  20 1
            24   20  21 1
            25   10  22 1


entry: C06818
name: --- - Amantadine
formula: C10H17N
kcf:
ATOM        11
            1   C1z C    26.1043  -16.1172
            2   C1x C    25.0598  -16.7182
            3   C1x C    25.4859  -17.5816
            4   C1x C    27.1485  -16.7182
            5   N1a N    26.1100  -14.9038
            6   C1y C    25.0598  -17.9200
            7   C1y C    25.4859  -18.6959
            8   C1y C    27.1485  -17.9200
            9   C1x C    23.7763  -19.1628
            10  C1x C    26.1043  -18.5268
            11  C1x C    26.6410  -19.7695
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7   9 1
            12    8  10 1
            13    8  11 1


entry: C06819
name: --- - Amifostine
formula: C5H15N2O3PS
kcf:
ATOM        12
            1   S2a S    22.6989  -17.4312
            2   C1b C    23.9007  -18.1252
            3   P1b P    21.3164  -17.4136
            4   C1b C    25.0964  -17.4312
            5   O1c O    19.9337  -17.4136
            6   N1b N    26.2865  -18.1252
            7   C1b C    27.4941  -17.4312
            8   C1b C    28.6900  -18.1252
            9   C1b C    29.8799  -17.4312
            10  N1a N    31.0816  -18.1252
            11  O3b O    21.3256  -16.0302
            12  O1c O    21.3164  -18.8136
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    3  11 2
            11    3  12 1


entry: C06820
name: --- - Amikacin
formula: C22H43N5O13
kcf:
ATOM        40
            1   C1y C    20.6561  -20.1010
            2   C1y C    20.6561  -21.5019
            3   C1y C    21.8469  -22.2024
            4   C1y C    23.1077  -21.5019
            5   C1y C    23.1077  -20.1010
            6   O2x O    21.8469  -19.4006
            7   O2a O    24.2985  -19.4006
            8   C1y C    25.4893  -18.7001
            9   C1y C    26.6800  -19.4006
            10  C1x C    27.9409  -18.7001
            11  C1y C    27.9409  -17.2992
            12  C1y C    26.6800  -16.5988
            13  C1y C    25.4893  -17.2992
            14  O2a O    26.6800  -15.1978
            15  C1y C    27.8708  -14.4974
            16  C1b C    19.4653  -19.4006
            17  O1a O    18.2746  -20.1010
            18  O1a O    19.4653  -22.2024
            19  N1a N    21.8469  -23.6033
            20  O1a O    24.2985  -22.2024
            21  N1b N    26.6800  -20.8015
            22  C5a C    27.8708  -21.5019
            23  C1c C    29.1316  -20.8015
            24  C1b C    30.3224  -21.5019
            25  C1b C    31.5132  -20.8015
            26  N1a N    32.7740  -21.5019
            27  O2x O    29.1316  -15.1978
            28  C1y C    30.3224  -14.4974
            29  C1y C    30.3224  -13.0965
            30  C1y C    29.0616  -12.3960
            31  C1y C    27.8708  -13.0965
            32  C1b C    31.5832  -15.1978
            33  N1a N    31.5832  -16.5988
            34  O1a O    31.5132  -12.3260
            35  O1a O    29.0616  -10.9951
            36  O1a O    26.6800  -12.3960
            37  O5a O    27.8708  -22.9029
            38  O1a O    29.1316  -19.4006
            39  N1a N    29.0616  -16.5988
            40  O1a O    24.2985  -16.5988
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   12  14 1 #Down
            16   15  14 1 #Down
            17    1  16 1 #Up
            18   16  17 1
            19    2  18 1 #Down
            20    3  19 1 #Up
            21    4  20 1 #Down
            22    9  21 1 #Up
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   15  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   15  31 1
            34   28  32 1 #Up
            35   32  33 1
            36   29  34 1 #Down
            37   30  35 1 #Up
            38   31  36 1 #Down
            39   22  37 2
            40   23  38 1 #Up
            41   11  39 1 #Up
            42   13  40 1 #Up


entry: C06821
name: --- - Amiloride
formula: C6H8ClN7O
kcf:
ATOM        15
            1   C8y C    15.2600   -7.6300
            2   C8y C    15.2600   -9.0300
            3   N5x N    16.4724   -9.7300
            4   C8y C    17.6849   -9.0300
            5   C8y C    17.6849   -7.6300
            6   N5x N    16.4724   -6.9300
            7   C5a C    18.8973   -9.7300
            8   N1b N    20.1097   -9.0300
            9   N1a N    18.8973   -6.9300
            10  C2c C    21.3222   -9.7300
            11  N1a N    22.5346   -9.0300
            12  N1a N    14.0476   -6.9300
            13  X   Cl   14.0476   -9.7300
            14  N2a N    21.3222  -11.1297
            15  O5a O    18.8973  -11.1300
BOND        15
            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     5   9 1
            10    8  10 1
            11   10  11 1
            12    1  12 1
            13    2  13 1
            14   10  14 2
            15    7  15 2


entry: C06823
name: --- - Amiodarone
formula: C25H29I2NO3
kcf:
ATOM        31
            1   C8x C    13.8088  -15.2493
            2   C8x C    13.8088  -16.6208
            3   C8x C    14.9966  -17.3066
            4   C8y C    16.1844  -16.6208
            5   C8y C    16.1844  -15.2493
            6   C8x C    14.9966  -14.5635
            7   O2x O    17.3722  -17.3066
            8   C8y C    18.5600  -16.6208
            9   C8y C    18.5600  -15.2493
            10  C1b C    19.7479  -17.3066
            11  C8x C    20.9356  -16.6208
            12  C8y C    20.9356  -15.2493
            13  C5a C    19.7479  -14.5635
            14  C8y C    22.1234  -17.3066
            15  C8y C    23.3113  -16.6208
            16  C8y C    23.3113  -15.2493
            17  C8x C    22.1234  -14.5635
            18  O5a O    19.7479  -13.1922
            19  C1b C    19.7479  -18.6779
            20  C1b C    20.9560  -19.3757
            21  C1a C    20.9557  -20.7354
            22  X   I    22.1234  -18.6781
            23  X   I    24.5213  -14.5504
            24  O2a O    24.5213  -17.3197
            25  C1b C    25.7041  -16.6371
            26  C1b C    26.8613  -17.3055
            27  N1c N    28.0316  -16.6298
            28  C1b C    29.1951  -17.3018
            29  C1b C    28.0320  -15.2496
            30  C1a C    29.1992  -14.5757
            31  C1a C    30.3622  -16.6280
BOND        33
            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 2
            10    5   9 1
            11    8  10 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   13  18 2
            21   10  19 1
            22   19  20 1
            23   20  21 1
            24   14  22 1
            25   16  23 1
            26   15  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
            32   29  30 1
            33   28  31 1


entry: C06824
name: --- - Amitriptyline
formula: C20H23N
kcf:
ATOM        21
            1   C1x C    22.3052  -18.3173
            2   C8y C    21.4608  -17.2047
            3   C8y C    21.7969  -15.8442
            4   C2y C    23.0614  -15.2645
            5   C1x C    23.7148  -18.3426
            6   C8y C    24.3183  -15.8885
            7   C8y C    24.6056  -17.2610
            8   C8x C    20.7870  -14.8731
            9   C8x C    19.4414  -15.2623
            10  C8x C    19.1053  -16.6228
            11  C8x C    20.1151  -17.5936
            12  C8x C    25.9404  -17.6993
            13  C8x C    26.9875  -16.7623
            14  C8x C    26.7004  -15.3898
            15  C8x C    25.3653  -14.9515
            16  C2b C    23.0131  -13.8858
            17  C1b C    24.2404  -13.2028
            18  C1b C    25.4120  -13.9042
            19  N1c N    26.6375  -13.2223
            20  C1a C    27.8756  -13.9629
            21  C1a C    26.6596  -11.8503
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1


entry: C06825
name: --- - Amlodipine
formula: C20H25ClN2O5
kcf:
ATOM        28
            1   C1y C    20.8600  -15.8900
            2   C2y C    22.0500  -15.1900
            3   C2y C    19.6700  -15.1900
            4   C8y C    20.8600  -18.2700
            5   C2y C    22.0500  -13.7900
            6   C7a C    23.2400  -15.8900
            7   C2y C    19.6700  -13.7900
            8   C7a C    18.4800  -15.8200
            9   C8y C    22.0500  -18.9700
            10  C8x C    19.6700  -18.9700
            11  N1x N    20.8600  -13.0900
            12  C1b C    23.2400  -13.0900
            13  O7a O    24.4300  -15.1900
            14  O7a O    23.2400  -17.2200
            15  C1a C    18.4800  -13.0900
            16  O7a O    17.2900  -15.1900
            17  O7a O    18.4800  -17.2200
            18  C8x C    22.0500  -20.3000
            19  X   Cl   23.2400  -18.2700
            20  C8x C    19.6700  -20.3000
            21  O2a O    24.4300  -13.7900
            22  C1b C    25.6200  -15.8900
            23  C1a C    16.1000  -15.8200
            24  C8x C    20.8600  -21.0000
            25  C1b C    25.6200  -13.0900
            26  C1a C    26.8100  -15.1900
            27  C1b C    26.8100  -13.7900
            28  N1a N    28.0000  -13.0900
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 2
            18    9  19 1
            19   10  20 1
            20   12  21 1
            21   13  22 1
            22   16  23 1
            23   18  24 1
            24   21  25 1
            25   22  26 1
            26   25  27 1
            27   27  28 1
            28    7  11 1
            29   20  24 2


entry: C06827
name: --- - Amoxicillin - Amoxicillin anhydrous
formula: C16H19N3O5S
kcf:
ATOM        25
            1   C1y C    25.9451  -14.8660
            2   C5x C    25.9451  -16.2704
            3   N1y N    27.3495  -16.2704
            4   C1y C    27.3495  -14.8660
            5   C1y C    28.6836  -16.6916
            6   C1z C    29.5261  -15.5681
            7   S2x S    28.6836  -14.4446
            8   C1a C    30.5093  -16.5512
            9   C1a C    30.5093  -14.5850
            10  C6a C    29.1751  -18.0257
            11  O6a O    30.5794  -18.0257
            12  O6a O    28.3324  -19.1492
            13  N1b N    24.7514  -14.1638
            14  C5a C    23.5577  -14.8660
            15  O5x O    24.7514  -16.9725
            16  O5a O    23.5577  -16.2704
            17  C1c C    22.3386  -14.1687
            18  C8y C    21.1466  -14.8637
            19  N1a N    22.3386  -12.7679
            20  C8x C    19.9334  -14.1633
            21  C8x C    18.7203  -14.8637
            22  C8y C    18.7203  -16.2645
            23  C8x C    19.9334  -16.9649
            24  C8x C    21.1466  -16.2645
            25  O1a O    17.4981  -16.9703
BOND        27
            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
            27   22  25 1


entry: C06830
name: --- - Anisotropine methylbromide - Methyloctatropine bromide
formula: C17H32NO2. Br
kcf:
ATOM        21
            1   C1y C    24.3155  -18.7955
            2   N2y N    23.2909  -18.2481 #+
            3   C1x C    25.7993  -18.7955
            4   C1x C    23.1674  -19.8201
            5   C1y C    24.1801  -19.8201
            6   C1y C    26.8121  -19.9260
            7   C1x C    23.1674  -21.1509
            8   C1x C    25.3990  -19.5198
            9   O7a O    27.4363  -21.0742
            10  C7a C    28.7492  -21.1029
            11  C1c C    29.4206  -19.9841
            12  O7a O    29.3735  -22.2510
            13  C1b C    30.7278  -19.9494
            14  C1b C    28.7964  -18.8417
            15  C1b C    31.4108  -18.8307
            16  C1b C    29.4794  -17.7230
            17  C1a C    32.7180  -18.8592
            18  C1a C    28.8495  -16.5747
            19  C1a C    22.2569  -17.2385
            20  C1a C    22.1630  -19.1164
            21  X   Br   23.7861  -15.8046 #-
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18    5   7 1
            19    6   8 1
            20    2  19 1
            21    2  20 1


entry: C06831
name: --- - Anthralin
formula: C14H10O3
kcf:
ATOM        17
            1   C8y C    -0.7172   -0.1172
            2   C8y C    -0.7138    0.7103
            3   C8y C    -0.0034   -0.5345
            4   C8y C    -1.4310   -0.5310
            5   C8x C     0.0034    1.1241
            6   C8x C    -1.4310    1.1276
            7   C8y C     0.7138   -0.1207
            8   O1a O    -0.0034   -1.3621
            9   C8x C    -2.1517   -0.1172
            10  O1a O    -1.4310   -1.3586
            11  C8y C     0.7207    0.7034
            12  C8x C    -2.1517    0.7103
            13  C8y C     1.4276   -0.5414
            14  C8x C     1.4414    1.1138
            15  C8x C     2.1483   -0.1345
            16  O1a O     1.4207   -1.3690
            17  C8x C     2.1552    0.6931
BOND        19
            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    7  13 1
            13   11  14 1
            14   13  15 2
            15   13  16 1
            16   14  17 2
            17    7  11 2
            18    9  12 1
            19   15  17 1


entry: C06832
name: --- - Astemizole
formula: C28H31FN4O
kcf:
ATOM        34
            1   N4y N    26.0280  -16.9480
            2   C8y C    27.1575  -17.7630
            3   C8y C    24.8984  -17.7689
            4   C1b C    26.0280  -15.5507
            5   C8y C    26.7383  -19.1021
            6   C8x C    28.5256  -17.4662
            7   N5x N    25.3293  -19.1021
            8   N1b N    23.6816  -17.0760
            9   C8y C    27.2389  -14.8461
            10  C8x C    27.6814  -20.1327
            11  C8x C    29.4747  -18.5083
            12  C1y C    22.4649  -17.7689
            13  C8x C    27.2389  -13.4431
            14  C8x C    28.4557  -15.5507
            15  C8x C    29.0497  -19.8357
            16  C1x C    22.4649  -19.1720
            17  C1x C    21.2597  -17.0760
            18  C8x C    28.4557  -12.7503
            19  C8x C    29.6668  -14.8461
            20  C1x C    21.2597  -19.8766
            21  C1x C    20.0429  -17.7689
            22  C8y C    29.6668  -13.4431
            23  N1y N    20.0429  -19.1720
            24  X   F    30.8777  -12.7503
            25  C1b C    18.8435  -19.8939
            26  C1b C    17.6209  -19.2069
            27  C8y C    16.4215  -19.9232
            28  C8x C    16.4390  -21.3203
            29  C8x C    15.1989  -19.2302
            30  C8x C    15.2338  -22.0306
            31  C8x C    13.9996  -19.9463
            32  C8y C    14.0113  -21.3495
            33  O2a O    12.8061  -22.0539
            34  C1a C    11.5833  -21.3728
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            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    8  12 1
            12    9  13 2
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 2
            28   27  29 1
            29   28  30 1
            30   29  31 2
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34    5   7 1
            35   11  15 2
            36   19  22 1
            37   21  23 1
            38   31  32 1


entry: C06834
name: --- - Atorvastatin
formula: C33H35FN2O5
kcf:
ATOM        41
            1   C8y C    27.9715  -18.3988
            2   C8y C    26.6292  -18.3812
            3   C8y C    28.4091  -17.1323
            4   C8y C    28.7419  -19.4841
            5   N4y N    26.2383  -17.1031
            6   C8y C    25.8355  -19.4433
            7   C8y C    27.3296  -16.3269
            8   C5a C    29.6465  -16.3445
            9   C8x C    28.0766  -20.6514
            10  C8x C    30.0724  -19.4841
            11  C1b C    24.9893  -16.2103
            12  C8x C    26.5067  -20.6106
            13  C8x C    24.4933  -19.4491
            14  C1c C    27.3296  -14.6288
            15  N1b N    30.9478  -17.0215
            16  O5a O    29.6464  -15.1248
            17  C8x C    28.7419  -21.8069
            18  C8x C    30.7435  -20.6514
            19  C1b C    23.7638  -17.0156
            20  C8x C    25.8297  -21.7660
            21  C8x C    23.8222  -20.6106
            22  C1a C    28.8060  -13.7883
            23  C1a C    25.8589  -13.7826
            24  C8y C    32.1851  -16.2394
            25  C8x C    30.0782  -21.8069
            26  C1c C    22.4566  -16.3620
            27  C8y C    24.4992  -21.7660
            28  C8x C    32.1851  -14.9029
            29  C8x C    33.3522  -16.9105
            30  C1b C    21.2426  -17.1731
            31  O1a O    22.4390  -14.9556
            32  X   F    23.8222  -22.9156
            33  C8x C    33.3522  -14.2319
            34  C8x C    34.5077  -16.2394
            35  C1c C    19.9881  -16.4087
            36  C8x C    34.5077  -14.9029
            37  C1b C    18.6924  -17.1147
            38  O1a O    20.0231  -14.9380
            39  C6a C    17.4495  -16.3503
            40  O6a O    16.1771  -17.0565
            41  O6a O    17.4260  -14.9205
BOND        44
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 2
            17   10  18 1
            18   11  19 1
            19   12  20 1
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   15  24 1
            24   17  25 1
            25   19  26 1
            26   20  27 2
            27   24  28 2
            28   24  29 1
            29   26  30 1
            30   26  31 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 2
            34   30  35 1
            35   33  36 2
            36   35  37 1
            37   35  38 1 #Down
            38   37  39 1
            39   39  40 1
            40   39  41 2
            41    5   7 1
            42   18  25 2
            43   21  27 1
            44   34  36 1


entry: C06838
name: --- - Azithromycin
formula: C38H72N2O12
kcf:
ATOM        52
            1   C1y C     7.6761   -7.7299
            2   C1y C     6.4646   -8.3560
            3   O2a O     9.2388   -8.6954
            4   C1z C     7.7227   -6.4011
            5   C1y C     6.4645   -9.6787
            6   C1a C     5.6558   -7.3271
            7   C1y C    10.5909   -7.9287
            8   C1x C     6.9269   -5.8276
            9   C1a C     8.8877   -6.9572
            10  O1a O     8.8994   -5.6813
            11  O2a O     7.2019  -11.6043
            12  C1y C     5.3115  -10.3227
            13  C1y C    11.3166   -9.1695
            14  O2x O    11.3049   -6.6762
            15  C1y C     7.4069   -4.5632
            16  C1y C     8.8056  -12.3184
            17  C7x C     4.1876   -9.6261
            18  C1a C     5.2822  -11.6454
            19  C1y C    12.7507   -9.1578
            20  O1a O    10.6026  -10.4222
            21  C1y C    12.7447   -6.6762
            22  C1x C     6.6109   -3.7439
            23  C1a C     8.4254   -4.0074
            24  C1x C     8.8056  -13.7641
            25  O2x O    10.0466  -11.6043
            26  O7x O     4.2111   -8.3034
            27  O7x O     3.2334  -10.6036
            28  C1x C    13.4588   -7.9170
            29  N1c N    13.4705  -10.4045
            30  C1a C    13.4588   -5.4295
            31  N1y N     5.3936   -3.7029
            32  C1z C    10.0466  -14.4782
            33  C1y C    11.2931  -12.3184
            34  C1y C     3.0815   -7.6302
            35  C1a C    14.8344  -11.3118
            36  C1a C    14.7640   -9.7081
            37  C1y C     4.1705   -4.3292
            38  C1a C     5.4226   -2.3334
            39  C1y C    11.2931  -13.7641
            40  O2a O    10.0349  -15.8127
            41  C1a C    12.5340  -11.6043
            42  C1z C     3.0699   -6.3017
            43  C1b C     1.9227   -8.2508
            44  C1y C     4.2346   -5.6696
            45  C1a C     3.0816   -3.6502
            46  O1a O    12.5340  -14.4782
            47  C1a C    11.1879  -16.4916
            48  C1a C     1.7823   -6.8109
            49  O1a O     1.9227   -5.2130
            50  C1a C     1.8933   -9.5792
            51  O1a O     5.3818   -6.3426
            52  C1a C     8.8342  -15.1782
BOND        54
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     7   3 1 #Down
            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   16  11 1 #Down
            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   24  32 1
            32   25  33 1
            33   26  34 1
            34   29  35 1
            35   29  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1
            39   32  40 1 #Down
            40   33  41 1 #Up
            41   34  42 1
            42   34  43 1 #Down
            43   37  44 1
            44   37  45 1 #Up
            45   39  46 1 #Down
            46   40  47 1
            47   42  48 1 #Down
            48   42  49 1 #Up
            49   43  50 1
            50   44  51 1 #Up
            51   21  28 1
            52   33  39 1
            53   42  44 1
            54   32  52 1 #Up


entry: C06839
name: --- - Azlocillin
formula: C20H23N5O6S
kcf:
ATOM        32
            1   C1y C    29.5417  -16.2759
            2   C5x C    29.5417  -17.6723
            3   N1y N    30.9381  -17.6723
            4   C1y C    30.9381  -16.2759
            5   C1y C    32.2648  -18.0912
            6   C1z C    33.1025  -16.9742
            7   S2x S    32.2648  -15.8571
            8   C1a C    34.0800  -17.9516
            9   C1a C    34.0800  -15.9966
            10  C6a C    32.7535  -19.4876
            11  O6a O    34.1497  -19.4876
            12  O6a O    31.9157  -20.6047
            13  N1b N    28.3548  -15.5778
            14  C5a C    27.1679  -16.2759
            15  O5x O    28.3548  -18.3705
            16  O5a O    27.1679  -17.6723
            17  C1c C    25.9112  -15.5778
            18  C8y C    25.9112  -14.1813
            19  C8x C    27.1679  -13.4832
            20  C8x C    27.1679  -12.0868
            21  C8x C    25.9112  -11.3886
            22  C8x C    24.7243  -12.0868
            23  C8x C    24.7243  -13.4832
            24  N1b N    24.7243  -16.2759
            25  C5a C    23.5374  -15.5778
            26  N1y N    22.2807  -16.2759
            27  O5a O    23.5374  -14.1813
            28  C5x C    21.1420  -15.4576
            29  N1x N    20.0055  -16.2906
            30  C1x C    20.4465  -17.6289
            31  C1x C    21.8555  -17.6230
            32  O5x O    21.1355  -14.0651
BOND        35
            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   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1 #Up
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   28  32 2


entry: C06840
name: --- - Aztreonam - Monobactam
formula: C13H17N5O8S2
kcf:
ATOM        28
            1   C1y C    23.8429  -17.5342
            2   C5x C    23.8429  -18.9370
            3   N1y N    25.2457  -18.9370
            4   C1y C    25.2457  -17.5342
            5   S4a S    26.1576  -19.9891
            6   O5x O    22.8610  -19.8488
            7   O0  O    27.1395  -20.9711 #-
            8   O3c O    27.2097  -19.0072
            9   O3c O    25.1756  -20.9010
            10  C1a C    26.2979  -16.5522
            11  N1b N    23.1415  -16.3418
            12  C5a C    21.9267  -17.0432
            13  C2c C    20.7117  -16.3418
            14  C8y C    19.4969  -17.0432
            15  C8x C    18.2821  -16.3418
            16  O5a O    21.9267  -18.4460
            17  N2b N    20.7117  -14.9390
            18  S2x S    17.2395  -17.2805
            19  C8y C    17.8101  -18.5621
            20  N5x N    19.2052  -18.4154
            21  N1a N    17.0982  -19.7946 #+
            22  O2a O    19.4781  -14.2267
            23  C1d C    19.4783  -12.8349
            24  C1a C    19.4783  -11.4321
            25  C1a C    20.8811  -12.8349
            26  C6a C    18.0755  -12.8349
            27  O6a O    17.3781  -11.6268
            28  O6a O    17.3782  -14.0427
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     2   6 2
            7     5   7 1
            8     5   8 2
            9     5   9 2
            10    4  10 1 #Down
            11    1  11 1 #Up
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   12  16 2
            17   13  17 2
            18   15  18 1
            19   18  19 1
            20   19  20 2
            21   14  20 1
            22   19  21 1
            23   17  22 1
            24   22  23 1
            25   23  24 1
            26   23  25 1
            27   23  26 1
            28   26  27 2
            29   26  28 1


entry: C06842
name: --- - Beclomethasone
formula: C22H29ClO5
kcf:
ATOM        28
            1   C1z C    -0.6034   -0.3828
            2   C1y C     0.0483   -0.7586
            3   C1z C    -1.2552   -0.7586
            4   C1y C    -0.6034    0.3621
            5   X   Cl   -0.6207   -1.1379
            6   C1y C     0.6897   -0.3862
            7   C1x C     0.0414   -1.5069
            8   C2y C    -1.2552   -1.5069
            9   C2x C    -1.9035   -0.3828
            10  C1a C    -1.2621   -0.0069
            11  C1x C     0.0483    0.7379
            12  O1a O    -1.2552    0.7379
            13  C1z C     0.6931    0.3621
            14  C1x C     1.9897   -0.3862
            15  C1x C    -0.6034   -1.8828
            16  C2x C    -1.9035   -1.8828
            17  C2x C    -2.5517   -0.7586
            18  C1z C     1.3414    0.7345
            19  C1a C     0.7103    1.2828
            20  C1y C     1.9931    0.3621
            21  C5x C    -2.5517   -1.5069
            22  C5a C     1.3483    1.8517
            23  O1a O     2.0345    1.2862
            24  C1a C     2.6414    0.7310
            25  O5x O    -3.2000   -1.8828
            26  C1b C     2.3207    2.4069
            27  O5a O     0.3897    2.4207
            28  O1a O     3.2828    1.8448
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 1 #Up
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 2
            17   13  18 1
            18   13  19 1 #Up
            19   14  20 1
            20   16  21 1
            21   18  22 1 #Up
            22   18  23 1 #Down
            23   20  24 1 #Up
            24   21  25 2
            25   22  26 1
            26   22  27 2
            27   26  28 1
            28    8  15 1
            29   11  13 1
            30   17  21 1
            31   18  20 1


entry: C06843
name: --- - Benazepril
formula: C24H28N2O5
kcf:
ATOM        31
            1   C1x C    23.3231  -19.6615
            2   C8y C    22.4372  -18.5840
            3   C8y C    22.7197  -17.2133
            4   N1y N    23.9591  -16.5857
            5   C1x C    24.7308  -19.7019
            6   C5x C    25.2377  -17.1596
            7   C1y C    25.5777  -18.5180
            8   C8x C    21.6743  -16.2838
            9   C8x C    20.3466  -16.7242
            10  C8x C    20.0641  -18.0949
            11  C8x C    21.1095  -19.0246
            12  C1b C    23.9262  -15.1817
            13  C6a C    25.1248  -14.4519
            14  O6a O    26.3615  -15.1276
            15  O6a O    25.1625  -13.0836
            16  O5x O    26.3330  -16.2423
            17  N1b N    26.9766  -18.5180
            18  C1c C    27.6929  -19.7595
            19  C1b C    29.1069  -19.7602
            20  C7a C    27.0102  -20.9405
            21  C1b C    29.8213  -18.5252
            22  C8y C    31.2056  -18.5264
            23  O7a O    25.6102  -20.9399
            24  O7a O    27.6989  -22.1343
            25  C1b C    29.1070  -22.1349
            26  C1a C    29.7937  -23.3254
            27  C8x C    31.9096  -19.7481
            28  C8x C    33.3085  -19.7492
            29  C8x C    34.0091  -18.5383
            30  C8x C    33.3051  -17.3167
            31  C8x C    31.9062  -17.3155
BOND        33
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    4  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17    6  16 2
            18    7  17 1 #Up
            19   17  18 1
            20   18  19 1 #Up
            21   18  20 1
            22   19  21 1
            23   21  22 1
            24   20  23 2
            25   20  24 1
            26   24  25 1
            27   25  26 1
            28   22  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   22  31 1


entry: C06846
name: --- - Benztropine
formula: C21H25NO
kcf:
ATOM        23
            1   C1x C    20.8815  -17.7218
            2   C1x C    21.1914  -16.6150
            3   C1y C    21.9883  -17.4562
            4   C1y C    22.2981  -16.3494
            5   N1y N    21.1029  -15.1099
            6   C1x C    23.7591  -17.4562
            7   C1x C    23.4934  -16.3494
            8   C1y C    24.7330  -17.9875
            9   O2a O    25.7512  -18.8286
            10  C1a C    20.3954  -13.9913
            11  C1c C    27.1174  -18.8286
            12  C8y C    27.8189  -20.0434
            13  C8y C    27.7905  -17.6637
            14  C8x C    29.1826  -17.6647
            15  C8x C    29.8665  -16.4821
            16  C8x C    29.1843  -15.2984
            17  C8x C    27.7923  -15.2974
            18  C8x C    27.1083  -16.4800
            19  C8x C    27.1442  -21.2120
            20  C8x C    27.8272  -22.3952
            21  C8x C    29.1934  -22.3953
            22  C8x C    29.8681  -21.2267
            23  C8x C    29.1851  -20.0435
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     4   5 1
            10    7   8 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   12  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   12  23 1


entry: C06847
name: --- - Bepridil
formula: C24H34N2O
kcf:
ATOM        27
            1   N1c N    26.1651  -19.3108
            2   C8y C    26.1591  -17.9072
            3   C1b C    27.3757  -20.0069
            4   C1b C    24.9544  -20.0127
            5   C1c C    28.5864  -19.3108
            6   C8y C    23.7437  -19.3108
            7   N1y N    29.8028  -20.0069
            8   C1b C    28.5864  -17.9072
            9   C8x C    22.5331  -20.0127
            10  C8x C    23.7437  -17.9131
            11  C1x C    30.9375  -19.1823
            12  C1x C    30.2356  -21.3404
            13  O2a O    29.7970  -17.2113
            14  C8x C    21.3166  -19.3108
            15  C8x C    22.5331  -17.2113
            16  C1x C    32.0720  -20.0069
            17  C1x C    31.6334  -21.3404
            18  C1b C    31.0135  -17.9072
            19  C8x C    21.3166  -17.9131
            20  C1c C    32.2241  -17.2053
            21  C1a C    33.4348  -17.9072
            22  C1a C    32.2241  -15.8076
            23  C8x C    27.3783  -17.1961
            24  C8x C    27.3722  -15.7962
            25  C8x C    26.1568  -15.1014
            26  C8x C    24.9376  -15.8125
            27  C8x C    24.9436  -17.2124
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 2
            19   18  20 1
            20   20  21 1
            21   20  22 1
            22   15  19 1
            23   16  17 1
            24    2  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29    2  27 1


entry: C06849
name: --- - Betaxolol
formula: C18H29NO3
kcf:
ATOM        22
            1   C8y C     0.3241   -0.3724
            2   C8x C    -0.3931   -0.7793
            3   C8x C     0.3310    0.4517
            4   O2a O     1.0345   -0.7897
            5   C8x C    -1.1035   -0.3655
            6   C8x C    -0.3828    0.8690
            7   C1b C     1.7517   -0.3828
            8   C8y C    -1.1000    0.4621
            9   C1c C     2.4621   -0.8000
            10  C1b C    -1.8138    0.8724
            11  C1b C     3.1793   -0.3931
            12  O1a O     2.4586   -1.6276
            13  C1b C    -2.5276    0.4621
            14  N1b N     3.8931   -0.8103
            15  O2a O    -3.2448    0.8724
            16  C1c C     4.6103   -0.4034
            17  C1b C    -3.9586    0.4621
            18  C1a C     5.3207   -0.8207
            19  C1a C     4.6172    0.4207
            20  C1y C    -4.6724    0.8724
            21  C1x C    -5.4035    0.4931
            22  C1x C    -5.3724    1.3172
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21   20  22 1
            22    6   8 2
            23   21  22 1


entry: C06850
name: --- - Bethanechol
formula: C7H17N2O2
kcf:
ATOM        11
            1   C1b C     0.5724   -0.3897
            2   N1d N     1.2724    0.0172 #+
            3   C1c C    -0.1276    0.0172
            4   C1a C     1.9724   -0.3897
            5   C1a C     1.2724    0.8241
            6   C1a C     1.2897   -0.9655
            7   O7a O    -0.8310   -0.3897
            8   C1a C    -0.1276    0.8241
            9   C7a C    -1.5276    0.0172
            10  N1a N    -2.2310   -0.3897
            11  O7a O    -1.5276    0.8241
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     7   9 1
            9     9  10 1
            10    9  11 2


entry: C06852
name: --- - Bisoprolol
formula: C18H31NO4
kcf:
ATOM        23
            1   C8y C    22.1900  -14.7700
            2   C8x C    23.3800  -15.4700
            3   C8x C    20.9300  -15.4700
            4   O2a O    22.1200  -13.3700
            5   C8x C    23.3800  -16.8700
            6   C8x C    20.9300  -16.8700
            7   C1b C    23.3800  -12.6700
            8   C8y C    22.1900  -17.5700
            9   C1c C    24.5700  -13.3700
            10  C1b C    22.1900  -18.9700
            11  C1b C    25.7600  -12.6700
            12  O1a O    24.5700  -14.7700
            13  O2a O    20.9300  -19.6700
            14  N1b N    27.0200  -13.3700
            15  C1b C    19.7400  -18.9700
            16  C1c C    28.2100  -12.6700
            17  C1b C    18.5500  -19.6700
            18  C1a C    29.4000  -13.3700
            19  C1a C    28.2100  -11.2700
            20  O2a O    17.2900  -18.9700
            21  C1c C    16.1000  -19.6700
            22  C1a C    14.9100  -18.9700
            23  C1a C    16.1000  -21.0700
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23    6   8 2


entry: C06853
name: --- - Bitolterol
formula: C28H31NO5
kcf:
ATOM        34
            1   C8y C    11.8399   -6.5154
            2   C1c C    13.0531   -7.2159
            3   C1b C    14.2665   -6.5154
            4   N1b N    15.4797   -7.2159
            5   C1d C    16.6930   -6.5154
            6   C8x C    11.8399   -5.1145
            7   C8x C    10.6266   -4.4140
            8   C8y C     9.4133   -5.1145
            9   C8y C     9.4133   -6.5154
            10  C8x C    10.6266   -7.2159
            11  O1a O    13.0531   -8.6169
            12  C1a C    17.9062   -5.8149
            13  C1a C    17.9062   -7.2159
            14  C1a C    16.6930   -5.1145
            15  O7a O     8.1813   -4.4030
            16  O7a O     8.1813   -7.2269
            17  C7a C     6.9753   -5.0991
            18  C8y C     5.7922   -4.4159
            19  C8x C     5.7923   -3.0132
            20  C8x C     4.5791   -2.3126
            21  C8y C     3.3658   -3.0130
            22  C8x C     3.3656   -4.4156
            23  C8x C     4.5788   -5.1162
            24  C1a C     2.1512   -2.3116
            25  O7a O     6.9749   -6.5150
            26  C7a C     8.1813   -8.6279
            27  C8y C     6.9848   -9.3187
            28  O7a O     9.4017   -9.3326
            29  C8x C     5.7874   -8.6271
            30  C8x C     4.5740   -9.3275
            31  C8y C     4.5738  -10.7285
            32  C8x C     5.7712  -11.4200
            33  C8x C     6.9846  -10.7197
            34  C1a C     3.3508  -11.4346
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    1  10 1
            11    2  11 1
            12    5  12 1
            13    5  13 1
            14    5  14 1
            15    8  15 1
            16    9  16 1
            17   15  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26   17  25 2
            27   16  26 1
            28   26  27 1
            29   26  28 2
            30   27  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   27  33 1
            36   31  34 1


entry: C06854
name: --- - Bleomycin A2
formula: C55H84N17O21S3
comment: Comonent of Bleomycin A [CPD:C15774]
kcf:
ATOM        96
            1   C1c C    32.5935  -21.0512
            2   C5a C    33.7827  -20.3517
            3   N1b N    34.9717  -21.0512
            4   C1c C    32.5935  -22.4501
            5   O1a O    31.4044  -23.1496
            6   C1a C    33.7827  -23.1496
            7   O5a O    33.7827  -18.9528
            8   C1b C    36.1608  -20.3517
            9   C1c C    24.3399  -23.7092
            10  C5a C    25.5289  -23.0097
            11  N1b N    26.6480  -23.7092
            12  O5a O    25.5289  -21.6108
            13  C1c C    27.8371  -23.0097
            14  C1c C    27.8371  -21.0512
            15  C1c C    29.0264  -20.3517
            16  O1a O    26.6480  -20.3517
            17  C5a C    30.2154  -21.0512
            18  N1b N    31.4044  -20.3517
            19  O5a O    30.2154  -22.4501
            20  C1a C    29.0264  -18.9528
            21  C1a C    29.0264  -23.7092
            22  N5x N    19.5136  -19.5124
            23  C8y C    19.5136  -20.9114
            24  C8y C    20.7027  -21.6108
            25  C8y C    21.9618  -20.9114
            26  N5x N    21.9618  -19.5124
            27  C8y C    20.7027  -18.8129
            28  C1c C    20.7027  -17.4140
            29  N1a N    18.3245  -21.6108
            30  C5a C    23.1508  -21.6108
            31  N1b N    21.8918  -16.7144
            32  C1b C    23.0808  -17.4140
            33  C1c C    24.2699  -16.7144
            34  C5a C    25.4590  -17.4140
            35  N1a N    24.2699  -15.3155
            36  N1a N    26.6480  -16.7144
            37  O5a O    25.4590  -18.8129
            38  O5a O    24.3399  -20.9114
            39  N1b N    23.1508  -23.0097
            40  C1a C    20.7027  -23.0097
            41  C1b C    19.5136  -16.7144
            42  C5a C    18.3245  -17.4140
            43  N1a N    17.1354  -16.7144
            44  O5a O    18.3245  -18.8129
            45  C1b C    37.3498  -21.0512
            46  C8y C    37.3498  -22.4501
            47  S2x S    36.2308  -23.2895
            48  C8x C    36.6504  -24.6184
            49  C8y C    38.1193  -24.6184
            50  N5x N    38.5391  -23.2895
            51  C1c C    24.3399  -25.1081
            52  O2a O    23.1508  -25.8076
            53  C1y C    21.8918  -25.1781
            54  O2x O    20.7027  -24.4785
            55  C1y C    19.4437  -25.1781
            56  C1y C    19.4437  -26.5770
            57  C1y C    20.7027  -27.2764
            58  C1y C    21.8918  -26.5770
            59  C1b C    18.2545  -24.4785
            60  O1a O    17.0655  -25.1781
            61  O1a O    18.2545  -27.2764
            62  O1a O    20.7027  -28.6054
            63  O2a O    23.0808  -27.2764
            64  C1y C    23.0808  -28.6054
            65  O2x O    21.8918  -29.3049
            66  C1y C    21.8918  -30.7039
            67  C1y C    23.0808  -31.4032
            68  C1y C    24.3399  -30.7039
            69  C1y C    24.3399  -29.3049
            70  C1b C    20.7027  -31.4032
            71  O1a O    23.0808  -32.8021
            72  O7a O    25.7387  -31.4032
            73  O1a O    25.5289  -28.6054
            74  C8y C    25.5289  -25.8076
            75  N5x N    25.5289  -27.2064
            76  C8x C    26.7880  -27.6261
            77  N4x N    27.6274  -26.5070
            78  C8x C    26.7880  -25.3879
            79  S2x S    37.9939  -26.9614
            80  C8y C    38.8188  -25.8299
            81  C8x C    38.8160  -28.0933
            82  C8y C    40.1467  -27.6612
            83  N5x N    40.1469  -26.2624
            84  C5a C    41.3579  -28.3611
            85  N1b N    42.5696  -27.6617
            86  O5a O    41.3581  -29.7943
            87  C7a C    27.1657  -30.7137
            88  N1a N    28.3464  -31.4082
            89  O7a O    27.1776  -29.3055
            90  O1a O    19.4856  -30.7137
            91  C1b C    43.7903  -28.3669
            92  C1b C    44.9902  -27.6743
            93  C1b C    46.1759  -28.3590
            94  S0  S    47.3690  -27.6703 #+
            95  C1a C    48.5880  -28.3744
            96  C1a C    47.3688  -26.2502
BOND        101
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1 #Up
            5     4   6 1
            6     2   7 2
            7     3   8 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11   11  13 1
            12   13  14 1
            13   14  15 1
            14   14  16 1 #Up
            15   15  17 1
            16   17  18 1
            17   17  19 2
            18   15  20 1 #Down
            19   13  21 1 #Up
            20   22  23 2
            21   23  24 1
            22   24  25 2
            23   25  26 1
            24   26  27 2
            25   22  27 1
            26   27  28 1
            27   23  29 1
            28   25  30 1
            29   28  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   33  35 1 #Down
            34   34  36 1
            35   34  37 2
            36   30  38 2
            37   30  39 1
            38   24  40 1
            39   41  42 1
            40   28  41 1 #Down
            41   42  43 1
            42   42  44 2
            43    9  39 1 #Down
            44    1  18 1 #Down
            45    8  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 2
            50   49  50 1
            51   46  50 2
            52    9  51 1
            53   53  52 1 #Up
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   53  58 1
            60   55  59 1 #Down
            61   59  60 1
            62   56  61 1 #Down
            63   57  62 1 #Up
            64   58  63 1 #Up
            65   64  63 1 #Down
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   64  69 1
            72   66  70 1 #Up
            73   67  71 1 #Down
            74   68  72 1 #Up
            75   69  73 1 #Up
            76   51  74 1
            77   74  75 1
            78   75  76 2
            79   76  77 1
            80   77  78 1
            81   74  78 2
            82   52  51 1 #Down
            83   79  80 1
            84   49  80 1
            85   79  81 1
            86   81  82 2
            87   82  83 1
            88   80  83 2
            89   82  84 1
            90   84  85 1
            91   84  86 2
            92   72  87 1
            93   87  88 1
            94   87  89 2
            95   70  90 1
            96   85  91 1
            97   91  92 1
            98   92  93 1
            99   93  94 1
            100  94  95 1
            101  94  96 1


entry: C06855
name: --- - Bretylium
formula: C11H17BrN
kcf:
ATOM        13
            1   C8y C    25.6262  -15.1491
            2   C8y C    26.8227  -15.8378
            3   C1b C    24.4355  -15.8378
            4   C8x C    25.6262  -13.7717
            5   C8x C    28.0075  -15.1491
            6   X   Br   26.8284  -17.2152
            7   N1d N    23.2507  -15.1491 #+
            8   C8x C    26.8227  -13.0890
            9   C8x C    28.0075  -13.7717
            10  C1b C    22.0543  -15.8378
            11  C1a C    23.2507  -13.7717
            12  C1a C    23.2741  -16.8417
            13  C1a C    20.8638  -15.1491
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 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 1
            11    7  12 1
            12   10  13 1
            13    8   9 2


entry: C06856
name: --- - Bromocriptine
formula: C32H40BrN5O5
kcf:
ATOM        43
            1   N1y N    27.2427  -13.9823
            2   C1z C    27.2598  -12.6711
            3   C5x C    24.9752  -13.9764
            4   C1y C    28.3765  -14.6521
            5   C1y C    28.4050  -12.0182
            6   O2x O    26.1204  -12.0068
            7   O1a O    27.2427  -11.0017
            8   C1z C    24.9811  -12.6539
            9   O5x O    24.6261  -15.2419
            10  C5x C    29.5855  -14.0107
            11  C1b C    28.3592  -16.2375
            12  N1y N    29.5501  -12.6769
            13  C1x C    28.3935  -10.7072
            14  N1b N    23.8418  -12.0011
            15  C1c C    24.9752  -10.9279
            16  O5x O    30.6553  -14.6635
            17  C1x C    30.6724  -12.0011
            18  C1x C    30.6610  -10.6898
            19  C5a C    22.7078  -12.6654
            20  C1a C    25.9030   -9.7891
            21  C1a C    24.3111   -9.7830
            22  C1y C    22.6964  -13.9764
            23  O5a O    21.5630  -11.9896
            24  C2x C    21.5571  -14.6234
            25  C1x C    23.8302  -14.6406
            26  C2y C    21.5455  -15.9346
            27  N1y N    23.8187  -15.9519
            28  C8y C    20.4006  -16.5931
            29  C1y C    22.6735  -16.5989
            30  C8y C    20.4006  -17.8930
            31  C8x C    19.2667  -15.9289
            32  C1x C    22.6735  -17.9158
            33  C8y C    21.5455  -18.5514
            34  C8y C    19.2612  -18.5514
            35  C8x C    18.1273  -16.5931
            36  C8y C    21.5400  -19.8624
            37  N4x N    19.2612  -19.8624
            38  C8x C    18.1273  -17.9099
            39  X   Br   22.6678  -20.5209
            40  C1c C    29.5658  -16.9410
            41  C1a C    30.7886  -16.2420
            42  C1a C    29.5599  -18.3082
            43  C1a C    25.0234  -16.6621
BOND        49
            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 2
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    8  14 1
            14    8  15 1 #Up
            15   10  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   22  19 1 #Up
            22   19  23 2
            23   22  24 1
            24   22  25 1
            25   24  26 2
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   33  36 2
            36   34  37 1
            37   34  38 1
            38   36  39 1
            39    6   8 1
            40   10  12 1
            41   17  18 1
            42   27  29 1
            43   32  33 1
            44   35  38 2
            45   36  37 1
            46   11  40 1
            47   40  41 1
            48   40  42 1
            49   27  43 1


entry: C06857
name: --- - Brompheniramine
formula: C16H19BrN2
kcf:
ATOM        19
            1   C8x C     8.4700  -17.2200
            2   C8y C     8.4700  -18.6200
            3   C8x C     9.6824  -19.3200
            4   C8x C    10.8949  -18.6200
            5   C8y C    10.8949  -17.2200
            6   C8x C     9.6824  -16.5200
            7   C8x C    13.3197  -18.6200
            8   C8y C    13.3197  -17.2200
            9   C1c C    12.1073  -16.5200
            10  C8x C    14.5322  -19.3200
            11  C8x C    15.7446  -18.6200
            12  C8x C    15.7446  -17.2200
            13  N5x N    14.5322  -16.5200
            14  X   Br    7.2576  -19.3200
            15  C1b C    12.1073  -15.1200
            16  C1b C    13.3218  -14.4188
            17  N1c N    13.3218  -13.0202
            18  C1a C    14.5179  -12.3295
            19  C1a C    12.0930  -12.3106
BOND        20
            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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1


entry: C06860
name: --- - Bupropion
formula: C13H18ClNO
kcf:
ATOM        16
            1   C8y C    25.6500  -15.1490
            2   C5a C    24.4418  -14.4545
            3   C8x C    26.8583  -14.4486
            4   C8x C    25.5859  -16.5500
            5   C1c C    23.2335  -15.1550
            6   O5a O    24.4359  -13.0535
            7   C8y C    28.0726  -15.1490
            8   C8x C    26.8642  -17.2388
            9   N1b N    22.0193  -14.4545
            10  C1a C    23.2335  -16.5500
            11  C8x C    28.0726  -16.5383
            12  X   Cl   29.2809  -14.4486
            13  C1d C    20.8110  -15.1550
            14  C1a C    19.6026  -14.4602
            15  C1a C    20.8169  -16.5558
            16  C1a C    19.5852  -15.9254
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16    8  11 1


entry: C06861
name: --- - Buspirone
formula: C21H31N5O2
kcf:
ATOM        28
            1   C1z C    30.6404  -12.9078
            2   C1x C    29.4068  -12.2086
            3   C1x C    30.6441  -14.3018
            4   C5x C    28.2251  -12.9483
            5   C5x C    29.4160  -15.0433
            6   N1y N    28.2289  -14.3424
            7   O5x O    26.9915  -12.2493
            8   O5x O    29.4181  -16.3909
            9   C1b C    27.0455  -15.0358
            10  C1b C    25.8120  -14.3366
            11  C1b C    24.6286  -15.0299
            12  C1b C    23.3951  -14.3309
            13  N1y N    22.2136  -15.0707
            14  C1x C    20.9800  -14.3715
            15  C1x C    22.2173  -16.4646
            16  C1x C    19.7966  -15.0648
            17  C1x C    20.9876  -17.1596
            18  N1y N    19.8004  -16.4589
            19  C8y C    18.5707  -17.1539
            20  N5x N    17.3836  -16.4531
            21  N5x N    18.5279  -18.5479
            22  C8x C    16.0841  -17.1481
            23  C8x C    17.3446  -19.2412
            24  C8x C    16.1110  -18.5405
            25  C1x C    31.9678  -13.3391
            26  C1x C    32.7876  -12.2098
            27  C1x C    31.9670  -11.0811
            28  C1x C    30.6399  -11.5128
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24    5   6 1
            25   17  18 1
            26   23  24 2
            27    1  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31    1  28 1


entry: C06863
name: --- - Butorphanol
formula: C21H29NO2
kcf:
ATOM        24
            1   C1z C    22.1770  -15.4513
            2   C1z C    23.3388  -16.1310
            3   C8y C    22.1770  -14.0978
            4   C1x C    23.4607  -14.5800
            5   C1x C    20.9978  -16.1135
            6   C1y C    24.5939  -15.3990
            7   C1x C    23.3388  -17.4788
            8   O1a O    24.5122  -16.8863
            9   C8y C    23.3447  -13.4240
            10  C8x C    20.9919  -13.4240
            11  C1x C    25.7031  -14.5741
            12  C1x C    20.9861  -17.4671
            13  N1y N    25.7031  -16.0554
            14  C1x C    24.5878  -14.1095
            15  C1x C    22.1595  -18.1410
            16  C8x C    23.3447  -12.0703
            17  C8y C    20.9919  -12.0703
            18  C1b C    27.0508  -16.0554
            19  C8x C    22.1827  -11.3908
            20  O1a O    19.8243  -11.3908
            21  C1y C    27.7304  -17.2289
            22  C1x C    27.3819  -18.5360
            23  C1x C    29.0492  -17.5715
            24  C1x C    28.6948  -18.8786
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 2
            9     3  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    9  16 1
            16   10  17 2
            17   13  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24    9  14 1
            25   13  11 1 #Up
            26   12  15 1
            27   17  19 1
            28   23  24 1


entry: C06865
name: --- - Calcitonin - Calcitonin, salmon - Cibacalcin
formula: C145H240N44O48S2
kcf:
ATOM        239
            1   N1y N     3.5828   -1.5655
            2   C1y C     3.9621   -1.8379
            3   C5a C     3.5828   -1.1000
            4   C1x C     3.2103   -1.8379
            5   C5a C     4.3483   -1.5862
            6   C1x C     3.8138   -2.2828
            7   C1c C     3.1828   -0.8655
            8   O5a O     3.9897   -0.8655
            9   C1x C     3.3483   -2.2828
            10  N1b N     4.7586   -1.8069
            11  O5a O     4.3207   -1.1241
            12  C1b C     3.1897   -0.2379
            13  N1b N     2.7793   -1.1000
            14  C1c C     5.1138   -1.5759
            15  C8y C     2.8241    0.0000
            16  C5a C     2.3724   -0.8655
            17  C5a C     5.4724   -1.7862
            18  C1b C     5.1241   -1.0931
            19  C8x C     2.4172   -0.2414
            20  C8x C     2.8207    0.4759
            21  C1c C     1.9655   -1.1000
            22  O5a O     2.3793   -0.5103
            23  N1b N     5.4724   -2.2379
            24  O5a O     5.7793   -1.6000
            25  C1b C     4.7586   -0.8897
            26  C8x C     2.0035   -0.0069
            27  C8x C     2.4035    0.7069
            28  N1b N     1.5724   -0.8655
            29  C1c C     1.9690   -1.5655
            30  C1c C     5.2345   -2.5069
            31  C1b C     4.7793   -0.4690
            32  C8y C     1.9966    0.4655
            33  C5a C     1.1655   -1.1000
            34  C1a C     1.5724   -1.7966
            35  O1a O     2.3724   -1.7966
            36  C5a C     5.2310   -3.4862
            37  C1c C     4.7828   -2.5138
            38  N1b N     4.3552   -0.2517
            39  O1a O     1.5862    0.7034
            40  C1c C     0.7586   -0.8655
            41  O5a O     1.1655   -1.5655
            42  N1b N     4.8345   -3.7207
            43  O5a O     5.6379   -3.7207
            44  C1a C     4.6172   -2.8586
            45  O1a O     4.5414   -2.1034
            46  C2c C     4.3379    0.2207
            47  N1b N     0.3517   -1.1000
            48  C1b C     0.7586   -0.4000
            49  C1c C     4.4276   -3.4897
            50  N1a N     4.7345    0.4793
            51  N2a N     3.9103    0.4379
            52  C5a C    -0.0448   -0.8655
            53  C1b C     0.3517   -0.1621
            54  C5a C     4.0207   -3.7310
            55  C1b C     4.4241   -3.1000
            56  C1c C    -0.4517   -1.1000
            57  O5a O    -0.0448   -0.4000
            58  C5a C     0.3517    0.3000
            59  N1b N     3.6138   -3.5000
            60  O5a O     4.0276   -4.1897
            61  C5a C     3.9276   -2.9759
            62  N1b N    -0.8552   -0.8655
            63  C1b C    -0.4517   -1.5655
            64  N1a N    -0.0448    0.5379
            65  O5a O     0.7586    0.5379
            66  C1c C     3.2172   -3.7345
            67  N1a N     3.8793   -2.6172
            68  O5a O     3.3828   -2.8828
            69  C5a C    -1.2586   -1.1000
            70  C1c C    -0.0448   -1.7966
            71  C5a C     2.8103   -3.5034
            72  C1c C     3.2207   -4.2034
            73  C1c C    -1.6655   -0.8655
            74  O5a O    -1.2586   -1.5655
            75  C1a C    -0.0448   -2.2586
            76  C1a C     0.3517   -1.5655
            77  N1b N     2.4069   -3.7379
            78  O5a O     2.8069   -3.0379
            79  C1a C     2.8207   -4.4345
            80  O1a O     3.6310   -4.4241
            81  N1b N    -2.0655   -1.1000
            82  C1b C    -1.6655   -0.4000
            83  C1b C     2.0069   -3.5069
            84  C5a C    -2.4655   -0.8655
            85  C1b C    -2.0655   -0.1621
            86  C5a C     1.6035   -3.7379
            87  C1c C    -2.8724   -1.1000
            88  O5a O    -2.4655   -0.4000
            89  C1b C    -2.0655    0.3000
            90  N1b N     1.1966   -3.5138
            91  O5a O     1.6069   -4.2138
            92  C1b C    -2.8724   -1.5655
            93  N1b N    -3.2724   -0.8655
            94  C1b C    -2.4655    0.5379
            95  C1c C     0.8000   -3.7517
            96  C8y C    -2.4655   -1.7966
            97  C5a C    -3.6793   -1.1000
            98  N1a N    -2.4655    1.0000
            99  C5a C     0.3897   -3.5172
            100 C1b C     0.8000   -4.2138
            101 C8x C    -2.0448   -1.6103
            102 N4x N    -2.4207   -2.2586
            103 C1c C    -4.0759   -0.8655
            104 O5a O    -3.6793   -1.5655
            105 N1b N    -0.0138   -3.7552
            106 O5a O     0.3897   -3.0517
            107 O1a O     0.3966   -4.4517
            108 N5x N    -1.7345   -1.9586
            109 C8x C    -1.9621   -2.3552
            110 N1b N    -4.4828   -1.1000
            111 C1b C    -4.0759   -0.4000
            112 C1b C    -0.4138   -3.5241
            113 C5a C    -4.8897   -0.8655
            114 C1c C    -3.6793   -0.1621
            115 C5a C    -0.8172   -3.7552
            116 C1c C    -4.8897   -0.4000
            117 O5a O    -5.2966   -1.1000
            118 C1a C    -3.6862    0.2000
            119 C1a C    -3.3552   -0.3241
            120 N1b N    -1.2241   -3.5276
            121 O5a O    -0.8138   -4.2241
            122 N1b N    -5.2966   -0.1621
            123 C1b C    -4.4828   -0.1621
            124 C1c C    -1.6276   -3.7621
            125 C5a C    -5.2966    0.3000
            126 C1b C    -4.5000    0.4069
            127 C5a C    -2.0310   -3.5310
            128 C1c C    -1.6207   -4.2310
            129 C1c C    -5.6931    0.5379
            130 O5a O    -4.8897    0.5379
            131 C6a C    -4.1414    0.7414
            132 N1y N    -2.4414   -3.7724
            133 O5a O    -2.0310   -3.0655
            134 C1a C    -2.0241   -4.4655
            135 O1a O    -1.2172   -4.4621
            136 N1b N    -5.6931    1.0000
            137 C1b C    -6.0966    0.3000
            138 O6a O    -4.2517    1.1931
            139 O6a O    -3.7379    0.5897
            140 C1y C    -2.8310   -3.4897
            141 C1x C    -2.5931   -4.2241
            142 C5a C    -6.0966    1.2345
            143 C1b C    -6.0966   -0.1621
            144 C1x C    -3.2138   -3.7724
            145 C5a C    -2.8310   -3.0172
            146 C1x C    -3.0655   -4.2241
            147 C1c C    -6.0966    1.7000
            148 O5a O    -6.4965    1.0000
            149 C5a C    -5.7379   -0.5448
            150 N1a N    -2.4172   -2.7793
            151 O5a O    -3.2379   -2.7793
            152 N1b N    -5.6931    1.9310
            153 C1b C    -6.4965    1.9310
            154 N1a N    -6.0276   -0.9586
            155 O5a O    -5.3069   -0.5552
            156 C5a C    -5.6931    2.3966
            157 O1a O    -6.4965    2.3966
            158 C1c C    -5.2966    2.6345
            159 O5a O    -6.0966    2.6345
            160 N1b N    -4.8897    2.3966
            161 C1b C    -5.2966    3.1000
            162 C5a C    -4.4828    2.6345
            163 C1c C    -5.6931    3.3276
            164 C1c C    -4.4828    3.1000
            165 O5a O    -4.0759    2.3966
            166 C1a C    -6.0966    3.1000
            167 C1a C    -5.6931    3.7931
            168 N1b N    -4.0759    3.3276
            169 C1b C    -4.8897    3.3276
            170 C5a C    -3.6793    3.1000
            171 C1b C    -4.8897    3.7931
            172 C1b C    -3.2724    3.3276
            173 O5a O    -3.6793    2.6345
            174 C1b C    -5.2966    4.0345
            175 N1b N    -2.8724    3.1000
            176 C1b C    -5.2966    4.4931
            177 C5a C    -2.4655    3.3276
            178 N1a N    -5.6931    4.7241
            179 C1c C    -2.0655    3.1000
            180 O5a O    -2.4655    3.7931
            181 N1b N    -1.6655    3.3276
            182 C1b C    -2.0655    2.6345
            183 C5a C    -1.2586    3.1000
            184 C1c C    -2.4655    2.3966
            185 C1c C    -0.8552    3.3276
            186 O5a O    -1.2586    2.6345
            187 C1a C    -2.4655    1.9310
            188 C1a C    -2.8724    2.6345
            189 N1b N    -0.4517    3.1000
            190 C1c C    -0.8552    3.7931
            191 C5a C    -0.0448    3.3276
            192 C1a C    -0.4517    4.0345
            193 C1a C    -1.2586    4.0345
            194 C1y C     0.3517    3.1000
            195 O5a O    -0.0448    3.7931
            196 N1x N     0.7586    3.3276
            197 C1x C     0.3621    1.8724
            198 C5x C     1.1655    3.1000
            199 S3x S     0.7345    1.6345
            200 C1y C     1.5724    3.3276
            201 O5x O     1.1655    2.6345
            202 S3x S     1.1379    1.9207
            203 N1x N     1.9690    3.1000
            204 C1c C     1.5724    3.7931
            205 C1x C     1.5655    1.6552
            206 C5x C     2.3724    3.3276
            207 C1a C     1.1655    4.0345
            208 O1a O     1.9690    4.0345
            209 C1y C     1.9483    1.9207
            210 C1y C     2.7793    3.1000
            211 O5x O     2.3724    3.7931
            212 C5x C     2.3621    1.6552
            213 N1a N     1.9379    2.3828
            214 N1x N     3.1828    3.3276
            215 C1b C     2.7862    2.7172
            216 N1x N     2.8000    1.8897
            217 O5x O     2.3690    1.3448
            218 C5x C     3.5828    3.1000
            219 O1a O     2.4103    2.6000
            220 C1y C     3.2103    1.6207
            221 C1y C     3.9897    3.3276
            222 O5x O     3.5828    2.6345
            223 C5x C     3.6069    1.8724
            224 C1b C     3.1897    1.1310
            225 N1x N     4.3966    3.1000
            226 C1b C     3.9897    3.7931
            227 N1x N     4.0379    1.6345
            228 O5x O     3.5828    2.3034
            229 O1a O     3.6138    0.8724
            230 C5x C     4.5897    2.4483
            231 C1c C     4.3966    4.0345
            232 C1y C     4.4241    1.8724
            233 O5x O     5.0000    2.4483
            234 C1a C     4.3966    4.4931
            235 C1a C     4.7966    3.7931
            236 C1b C     4.7828    1.6414
            237 C5a C     5.2207    1.8897
            238 N1a N     5.5414    1.6759
            239 O5a O     5.2414    2.2621
BOND        243
            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     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   19  26 2
            26   20  27 1
            27   21  28 1
            28   21  29 1
            29   23  30 1
            30   25  31 1
            31   26  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 1
            37   31  38 1
            38   32  39 1
            39   33  40 1
            40   33  41 2
            41   36  42 1
            42   36  43 2
            43   37  44 1
            44   37  45 1
            45   38  46 1
            46   40  47 1
            47   40  48 1
            48   42  49 1
            49   46  50 1
            50   46  51 2
            51   47  52 1
            52   48  53 1
            53   49  54 1
            54   49  55 1
            55   52  56 1
            56   52  57 2
            57   53  58 1
            58   54  59 1
            59   54  60 2
            60   55  61 1
            61   56  62 1
            62   56  63 1
            63   58  64 1
            64   58  65 2
            65   59  66 1
            66   61  67 1
            67   61  68 2
            68   62  69 1
            69   63  70 1
            70   66  71 1
            71   66  72 1
            72   69  73 1
            73   69  74 2
            74   70  75 1
            75   70  76 1
            76   71  77 1
            77   71  78 2
            78   72  79 1
            79   72  80 1
            80   73  81 1
            81   73  82 1
            82   77  83 1
            83   81  84 1
            84   82  85 1
            85   83  86 1
            86   84  87 1
            87   84  88 2
            88   85  89 1
            89   86  90 1
            90   86  91 2
            91   87  92 1
            92   87  93 1
            93   89  94 1
            94   90  95 1
            95   92  96 1
            96   93  97 1
            97   94  98 1
            98   95  99 1
            99   95 100 1
            100  96 101 2
            101  96 102 1
            102  97 103 1
            103  97 104 2
            104  99 105 1
            105  99 106 2
            106 100 107 1
            107 101 108 1
            108 102 109 1
            109 103 110 1
            110 103 111 1
            111 105 112 1
            112 110 113 1
            113 111 114 1
            114 112 115 1
            115 113 116 1
            116 113 117 2
            117 114 118 1
            118 114 119 1
            119 115 120 1
            120 115 121 2
            121 116 122 1
            122 116 123 1
            123 120 124 1
            124 122 125 1
            125 123 126 1
            126 124 127 1
            127 124 128 1
            128 125 129 1
            129 125 130 2
            130 126 131 1
            131 127 132 1
            132 127 133 2
            133 128 134 1
            134 128 135 1
            135 129 136 1
            136 129 137 1
            137 131 138 1
            138 131 139 2
            139 132 140 1
            140 132 141 1
            141 136 142 1
            142 137 143 1
            143 140 144 1
            144 140 145 1
            145 141 146 1
            146 142 147 1
            147 142 148 2
            148 143 149 1
            149 145 150 1
            150 145 151 2
            151 147 152 1
            152 147 153 1
            153 149 154 1
            154 149 155 2
            155 152 156 1
            156 153 157 1
            157 156 158 1
            158 156 159 2
            159 158 160 1
            160 158 161 1
            161 160 162 1
            162 161 163 1
            163 162 164 1
            164 162 165 2
            165 163 166 1
            166 163 167 1
            167 164 168 1
            168 164 169 1
            169 168 170 1
            170 169 171 1
            171 170 172 1
            172 170 173 2
            173 171 174 1
            174 172 175 1
            175 174 176 1
            176 175 177 1
            177 176 178 1
            178 177 179 1
            179 177 180 2
            180 179 181 1
            181 179 182 1
            182 181 183 1
            183 182 184 1
            184 183 185 1
            185 183 186 2
            186 184 187 1
            187 184 188 1
            188 185 189 1
            189 185 190 1
            190 189 191 1
            191 190 192 1
            192 190 193 1
            193 191 194 1
            194 191 195 2
            195 194 196 1
            196 194 197 1
            197 196 198 1
            198 197 199 1
            199 198 200 1
            200 198 201 2
            201 199 202 1
            202 200 203 1
            203 200 204 1
            204 202 205 1
            205 203 206 1
            206 204 207 1
            207 204 208 1
            208 205 209 1
            209 206 210 1
            210 206 211 2
            211 209 212 1
            212 209 213 1
            213 210 214 1
            214 210 215 1
            215 212 216 1
            216 212 217 2
            217 214 218 1
            218 215 219 1
            219 216 220 1
            220 218 221 1
            221 218 222 2
            222 220 223 1
            223 220 224 1
            224 221 225 1
            225 221 226 1
            226 223 227 1
            227 223 228 2
            228 224 229 1
            229 225 230 1
            230 226 231 1
            231 227 232 1
            232 230 233 2
            233 231 234 1
            234 231 235 1
            235 232 236 1
            236 236 237 1
            237 237 238 1
            238 237 239 2
            239   6   9 1
            240  27  32 2
            241 108 109 2
            242 144 146 1
            243 230 232 1


entry: C06866
name: --- - Capsaicin
formula: C18H27NO3
kcf:
ATOM        22
            1   C8y C    14.3789  -14.5250
            2   C8x C    13.1676  -15.2238
            3   C8x C    14.3789  -13.1272
            4   C1b C    15.5904  -15.2238
            5   C8y C    11.9504  -14.5250
            6   C8x C    13.1676  -12.4226
            7   N1b N    16.8017  -14.5250
            8   C8y C    11.9504  -13.1272
            9   O2a O    10.7391  -15.2238
            10  C5a C    18.0189  -15.2179
            11  O1a O    10.7391  -12.4226
            12  C1a C     9.5219  -14.5307
            13  C1b C    19.2244  -14.5250
            14  O5a O    18.0189  -16.6216
            15  C1b C    20.4357  -15.2179
            16  C1b C    21.6529  -14.5190
            17  C1b C    22.8644  -15.2179
            18  C2b C    24.0816  -14.5190
            19  C2b C    25.2929  -15.2179
            20  C1c C    26.5042  -14.5190
            21  C1a C    27.7214  -15.2122
            22  C1a C    26.5042  -13.1156
BOND        22
            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     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22    6   8 1


entry: C06868
name: --- - Carbamazepine
formula: C15H12N2O
kcf:
ATOM        18
            1   C8y C    25.8139  -16.0918
            2   N1y N    27.0679  -15.4768
            3   C8y C    28.3385  -16.0677
            4   C8y C    28.6646  -17.4200
            5   C8y C    25.5184  -17.4703
            6   C2x C    27.8110  -18.5337
            7   C2x C    26.4090  -18.5521
            8   C8x C    24.7745  -15.1529
            9   C8x C    23.4416  -15.5834
            10  C8x C    23.1462  -16.9619
            11  C8x C    24.1856  -17.9009
            12  C8x C    30.0177  -17.7825
            13  C8x C    31.0081  -16.7920
            14  C8x C    30.6456  -15.4389
            15  C8x C    29.2926  -15.0764
            16  C5a C    27.1235  -14.0772
            17  O5a O    25.8857  -13.3793
            18  N1a N    28.3127  -13.3740
BOND        20
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15   3 2
            18    2  16 1
            19   16  17 2
            20   16  18 1


entry: C06869
name: --- - Carbenicillin
formula: C17H18N2O6S
kcf:
ATOM        26
            1   C1y C    30.7376  -16.2564
            2   C5x C    30.7376  -17.6604
            3   N1y N    32.1417  -17.6604
            4   C1y C    32.1417  -16.2564
            5   C1y C    33.4771  -18.0944
            6   C1z C    34.3022  -16.9585
            7   S2x S    33.4771  -15.8224
            8   C1a C    35.2950  -17.9513
            9   C1a C    35.2950  -15.9656
            10  C6a C    33.9072  -19.4179
            11  O6a O    35.3111  -19.4179
            12  O6a O    33.0792  -20.5573
            13  N1b N    29.5245  -15.5561
            14  C5a C    28.3114  -16.2564
            15  O5x O    29.5245  -18.3608
            16  C1c C    27.0816  -15.5464
            17  C6a C    25.8826  -16.2388
            18  O5a O    28.3113  -17.6507
            19  O6a O    24.6962  -15.5538
            20  O6a O    25.8824  -17.6505
            21  C8y C    27.0816  -14.1490
            22  C8x C    28.3101  -13.4398
            23  C8x C    28.3100  -12.0389
            24  C8x C    27.0968  -11.3387
            25  C8x C    25.8684  -12.0480
            26  C8x C    25.8685  -13.4488
BOND        28
            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 1
            18   16  17 1
            19   14  18 2
            20   17  19 1
            21   17  20 2
            22   16  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1


entry: C06870
name: --- - Carbidopa-levodopa
formula: C10H14N2O4. C9H11NO4
kcf:
ATOM        30
            1   C8y C    22.2736  -15.3466
            2   C1b C    21.0658  -14.6464
            3   C8x C    22.2679  -16.7178
            4   C8x C    23.4641  -14.6405
            5   C1d C    19.8696  -15.3466
            6   C8y C    23.4641  -17.4063
            7   C8x C    24.6543  -15.3407
            8   C6a C    18.6734  -14.6464
            9   N1b N    19.8696  -16.7295
            10  C1a C    19.8520  -13.8120
            11  C8y C    24.6543  -16.7178
            12  O1a O    23.4641  -18.7834
            13  O6a O    17.4771  -15.3466
            14  O6a O    18.6734  -13.2576
            15  N1a N    18.6035  -17.5814
            16  O1a O    25.8505  -17.4063
            17  C8y C    33.0568  -15.4283
            18  C8x C    34.2646  -14.7164
            19  C8x C    33.0452  -16.8228
            20  C1b C    31.8431  -14.7281
            21  C8y C    35.4784  -15.4224
            22  C8x C    34.2646  -17.5230
            23  C1c C    30.6295  -15.4283
            24  C8y C    35.4784  -16.8228
            25  O1a O    36.6980  -14.7164
            26  C6a C    29.4157  -14.7281
            27  N1a N    30.6295  -16.8345
            28  O1a O    36.6980  -17.5230
            29  O6a O    28.1961  -15.4283
            30  O6a O    29.4157  -13.3217
BOND        30
            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
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16    7  11 1
            17   17  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 2
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   23  26 1
            26   23  27 1 #Down
            27   24  28 1
            28   26  29 1
            29   26  30 2
            30   22  24 2


entry: C06871
name: --- - Carbinoxamine
formula: C16H19ClN2O
kcf:
ATOM        20
            1   C8x C    29.4299  -20.0457
            2   C8x C    29.4299  -21.4475
            3   C8x C    28.2384  -22.1485
            4   C8x C    26.9767  -21.4475
            5   C8y C    26.9767  -20.0457
            6   N5x N    28.2384  -19.3448
            7   C8x C    24.5936  -21.4475
            8   C8y C    24.5936  -20.0457
            9   C1c C    25.7852  -19.3448
            10  C8x C    23.3320  -22.1485
            11  C8y C    22.1404  -21.4475
            12  C8x C    22.1404  -20.0457
            13  C8x C    23.3320  -19.3448
            14  X   Cl   20.9489  -22.1485
            15  O2a O    25.7852  -17.9430
            16  C1b C    26.9992  -17.2421
            17  C1b C    28.1962  -17.9334
            18  N1c N    29.3852  -17.2470
            19  C1a C    30.5779  -17.9359
            20  C1a C    29.3854  -15.8404
BOND        21
            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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   11  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1


entry: C06872
name: --- - Carboprost
formula: C21H36O5
kcf:
ATOM        26
            1   C1b C    28.2575  -13.9650
            2   C1b C    29.4497  -14.6534
            3   C1b C    30.6420  -13.9650
            4   C6a C    31.8343  -14.6534
            5   O6a O    33.0266  -13.9650
            6   C1y C    23.2596  -16.4431
            7   C1y C    23.2596  -15.0664
            8   C1y C    21.9517  -14.6534
            9   C1x C    21.1258  -15.7548
            10  C1y C    21.9517  -16.8562
            11  O1a O    21.5309  -13.3426
            12  O1a O    21.5309  -18.1671
            13  C1b C    24.4519  -13.9650
            14  C2b C    25.5755  -14.6534
            15  C2b C    27.1587  -14.6534
            16  O6a O    31.8343  -16.0298
            17  C2b C    24.4519  -17.6134
            18  C2b C    25.6443  -16.9250
            19  C1d C    26.8365  -17.6134
            20  C1b C    28.0288  -16.9250
            21  C1b C    29.2212  -17.6134
            22  C1b C    30.4134  -16.9250
            23  C1b C    31.6057  -17.6134
            24  O1a O    27.8101  -18.5868
            25  C1a C    32.7854  -16.9322
            26  C1a C    25.8472  -18.6027
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 1 #Down
            11   10  12 1 #Down
            12    7  13 1 #Down
            13   13  14 1
            14   14  15 2
            15    1  15 1
            16    4  16 2
            17    6  17 1 #Up
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   19  24 1 #Down
            25   23  25 1
            26   19  26 1 #Up


entry: C06874
name: --- - Carteolol
formula: C16H24N2O3
kcf:
ATOM        21
            1   C1x C     9.9400   -8.1200
            2   C5x C     9.9400   -9.5200
            3   N1x N    11.1524  -10.2200
            4   C8y C    12.3649   -9.5200
            5   C8y C    12.3649   -8.1200
            6   C1x C    11.1524   -7.4200
            7   C8x C    13.5773  -10.2200
            8   C8x C    14.7897   -9.5200
            9   C8x C    14.7897   -8.1200
            10  C8y C    13.5773   -7.4200
            11  O5x O     8.7276  -10.2200
            12  O2a O    13.5773   -6.0200
            13  C1b C    14.7918   -5.3188
            14  C1c C    15.9883   -6.0098
            15  C1b C    17.1751   -5.3246
            16  O1a O    15.9884   -7.4197
            17  N1b N    18.3666   -6.0128
            18  C1d C    19.5560   -5.3261
            19  C1a C    20.7515   -4.6359
            20  C1a C    20.2465   -6.5227
            21  C1a C    18.8471   -4.0978
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    2  11 2
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1


entry: C06875
name: --- - Carvedilol
formula: C24H26N2O4
kcf:
ATOM        30
            1   C8y C    17.5000  -16.5200
            2   C8y C    16.1700  -16.0300
            3   C8y C    17.5000  -17.9200
            4   C8y C    18.7600  -15.8200
            5   C8y C    15.3300  -17.1500
            6   C8x C    15.6800  -14.7000
            7   N4x N    16.1700  -18.3400
            8   C8x C    18.6900  -18.6200
            9   C8x C    19.9500  -16.5200
            10  O2a O    18.7600  -14.4200
            11  C8x C    13.9300  -16.9400
            12  C8x C    14.2800  -14.5600
            13  C8x C    19.9500  -17.9200
            14  C1b C    20.0200  -13.7200
            15  C8x C    13.4400  -15.6800
            16  C1c C    21.2100  -14.4900
            17  C1b C    22.4700  -13.7900
            18  O1a O    21.2100  -15.8900
            19  N1b N    23.5900  -14.5600
            20  C1b C    24.8500  -13.8600
            21  C1b C    26.0400  -14.5600
            22  O2a O    27.2300  -13.9300
            23  C8y C    28.4900  -14.6300
            24  C8y C    28.4900  -16.0300
            25  C8x C    29.6800  -14.0000
            26  C8x C    29.6100  -16.8000
            27  O2a O    27.2300  -16.6600
            28  C8x C    30.8700  -14.7000
            29  C8x C    30.8700  -16.1000
            30  C1a C    25.9700  -15.9600
BOND        33
            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    8  13 2
            13   10  14 1
            14   11  15 2
            15   14  16 1
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 2
            28   26  29 2
            29   27  30 1
            30    5   7 1
            31    9  13 1
            32   12  15 1
            33   28  29 1


entry: C06876
name: --- - Nitrosobenzene
formula: C6H5NO
kcf:
ATOM        8
            1   C8y C    -0.0897    0.3621
            2   C8x C    -0.8034   -0.0517
            3   C8x C     0.6241   -0.0517
            4   N2b N    -0.0862    1.1862
            5   C8x C    -0.8034   -0.8759
            6   C8x C     0.6241   -0.8759
            7   O3a O     0.6276    1.5966
            8   C8x C    -0.0897   -1.2897
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   8 2


entry: C06877
name: --- - Cefaclor
formula: C15H14ClN3O4S
kcf:
ATOM        24
            1   C1y C    29.5842  -14.8853
            2   N1y N    29.5842  -16.2838
            3   C2y C    30.7954  -16.9829
            4   C2y C    32.0066  -16.2838
            5   C1x C    32.0066  -14.8853
            6   S2x S    30.7954  -14.1860
            7   C1y C    28.1857  -14.8853
            8   C5x C    28.1857  -16.2838
            9   N1b N    26.9746  -14.1860
            10  C5a C    25.7632  -14.8853
            11  O5a O    25.7632  -16.2838
            12  O5x O    26.9746  -16.9829
            13  C1c C    24.5521  -14.1860
            14  X   Cl   33.2364  -16.9941
            15  C6a C    30.7954  -18.3813
            16  O6a O    29.5674  -19.0904
            17  O6a O    31.9896  -19.0709
            18  C8y C    23.3215  -14.8969
            19  C8x C    22.1119  -14.1985
            20  C8x C    20.9021  -14.8969
            21  C8x C    20.9021  -16.2937
            22  C8x C    22.1119  -16.9921
            23  C8x C    23.3215  -16.2937
            24  N1a N    24.5521  -12.7829
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up


entry: C06878
name: --- - Cefadroxil
formula: C16H17N3O5S
kcf:
ATOM        25
            1   C1y C    30.2264  -14.8915
            2   N1y N    30.2264  -16.2906
            3   C2y C    31.4381  -16.9900
            4   C2y C    32.6498  -16.2906
            5   C1x C    32.6498  -14.8915
            6   S2x S    31.4381  -14.1919
            7   C1y C    28.8273  -14.8915
            8   C5x C    28.8273  -16.2906
            9   N1b N    27.6157  -14.1919
            10  C5a C    26.4038  -14.8915
            11  O5a O    26.4038  -16.2906
            12  O5x O    27.6157  -16.9900
            13  C1c C    25.1922  -14.1919
            14  C1a C    33.8801  -17.0012
            15  C6a C    31.4381  -18.3890
            16  O6a O    30.2096  -19.0984
            17  O6a O    32.6328  -19.0789
            18  C8y C    23.9610  -14.9031
            19  C8x C    22.7509  -14.2044
            20  C8x C    21.5407  -14.9031
            21  C8y C    21.5407  -16.3005
            22  C8x C    22.7509  -16.9992
            23  C8x C    23.9610  -16.3005
            24  N1a N    25.1922  -12.7883
            25  O1a O    20.3421  -16.9928
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   21  25 1


entry: C06879
name: --- - Cefamandole
formula: C18H18N6O5S2
kcf:
ATOM        31
            1   C1y C    27.2792  -14.8876
            2   N1y N    27.2792  -16.2863
            3   C2y C    28.4906  -16.9855
            4   C2y C    29.7019  -16.2863
            5   C1x C    29.7019  -14.8876
            6   S2x S    28.4906  -14.1883
            7   C1y C    25.8804  -14.8876
            8   C5x C    25.8804  -16.2863
            9   N1b N    24.6692  -14.1883
            10  C5a C    23.4577  -14.8876
            11  O5a O    23.4577  -16.2863
            12  O5x O    24.6692  -16.9855
            13  C1c C    22.2464  -14.1883
            14  C1b C    30.9319  -16.9967
            15  C6a C    28.4906  -18.3841
            16  O6a O    27.2624  -19.0933
            17  O6a O    29.6850  -19.0739
            18  C8y C    21.0155  -14.8993
            19  C8x C    19.8056  -14.2008
            20  C8x C    18.5958  -14.8993
            21  C8x C    18.5958  -16.2962
            22  C8x C    19.8056  -16.9947
            23  C8x C    21.0155  -16.2962
            24  O1a O    22.2464  -12.7850
            25  S2a S    32.1482  -16.2947
            26  C8y C    33.3592  -16.9942
            27  N5x N    33.8113  -18.3159
            28  N5x N    35.2108  -18.3680
            29  N5x N    35.6263  -16.9614
            30  N4y N    34.4835  -16.1532
            31  C1a C    34.5349  -14.7614
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 1


entry: C06880
name: --- - Cefazolin
formula: C13H17N9O4S3
kcf:
ATOM        29
            1   C1y C    26.5188  -14.5750
            2   N1y N    26.5188  -15.9707
            3   C2y C    27.7277  -16.6683
            4   C2y C    28.9363  -15.9707
            5   C1x C    28.9363  -14.5750
            6   S2x S    27.7277  -13.8771
            7   C1y C    25.1230  -14.5750
            8   C5x C    25.1230  -15.9707
            9   N1b N    23.9144  -13.8771
            10  C5a C    22.7055  -14.5750
            11  O5a O    22.7055  -15.9707
            12  O5x O    23.9144  -16.6683
            13  C1b C    21.4968  -13.8771
            14  C1b C    30.1636  -16.6795
            15  C6a C    27.7277  -18.0639
            16  O6a O    26.5020  -18.7717
            17  O6a O    28.9193  -18.7522
            18  N1y N    20.2686  -14.5866
            19  S2a S    31.3773  -15.9791
            20  C8y C    32.5857  -16.6770
            21  N5x N    33.0217  -18.0015
            22  N5x N    34.4184  -18.0003
            23  N4y N    34.8488  -16.6716
            24  S2x S    33.7181  -15.8517
            25  C1a C    36.2445  -16.6402
            26  C1x C    19.1170  -13.7757
            27  N2x N    17.9853  -14.6206
            28  N2x N    18.4390  -15.9580
            29  N2x N    19.8512  -15.9399
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   23  25 1
            28   18  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   18  29 2


entry: C06881
name: --- - Cefixime
formula: C16H15N5O7S2
kcf:
ATOM        30
            1   C1y C    29.6481  -15.9277
            2   N1y N    29.6481  -17.3191
            3   C2y C    30.8531  -18.0145
            4   C2y C    32.0580  -17.3191
            5   C1x C    32.0580  -15.9277
            6   S2x S    30.8531  -15.2321
            7   C1y C    28.2567  -15.9277
            8   C5x C    28.2567  -17.3191
            9   N1b N    27.0520  -15.2321
            10  C5a C    25.8469  -15.9277
            11  O5a O    25.8469  -17.3191
            12  O5x O    27.0520  -18.0145
            13  C2c C    24.6419  -15.2321
            14  C2b C    33.2814  -18.0256
            15  C8y C    23.4177  -15.9393
            16  C2a C    34.4912  -17.3274
            17  C8x C    22.2934  -15.0974
            18  S2x S    21.1410  -15.9062
            19  C8y C    21.5539  -17.3221
            20  N5x N    22.9616  -17.2753
            21  N2b N    24.6418  -13.8193
            22  O2a O    23.4280  -13.1186
            23  C6a C    30.8531  -19.4286
            24  O6a O    29.6442  -20.1264
            25  O6a O    32.0745  -20.1336
            26  C1b C    22.2053  -13.8243
            27  C6a C    20.9793  -13.1158
            28  O6a O    19.7557  -13.8210
            29  O6a O    20.9802  -11.7497
            30  N1a N    20.6973  -18.4611
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24   21  22 1
            25    3  23 1
            26   23  24 2
            27   23  25 1
            28   22  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   19  30 1


entry: C06882
name: --- - Cefonicid
formula: C18H18N6O8S3
kcf:
ATOM        35
            1   C1y C    25.8855  -14.8910
            2   N1y N    25.8855  -16.2900
            3   C2y C    27.0971  -16.9894
            4   C2y C    28.3088  -16.2900
            5   C1x C    28.3088  -14.8910
            6   S2x S    27.0971  -14.1915
            7   C1y C    24.4864  -14.8910
            8   C5x C    24.4864  -16.2900
            9   N1b N    23.2750  -14.1915
            10  C5a C    22.0632  -14.8910
            11  O5a O    22.0632  -16.2900
            12  O5x O    23.2750  -16.9894
            13  C1c C    20.8516  -14.1915
            14  C1b C    29.5390  -17.0005
            15  C6a C    27.0971  -18.3882
            16  O6a O    25.8687  -19.0977
            17  O6a O    28.2918  -19.0782
            18  C8y C    19.6205  -14.9026
            19  C8x C    18.4103  -14.2039
            20  C8x C    17.2002  -14.9026
            21  C8x C    17.2002  -16.2998
            22  C8x C    18.4103  -16.9986
            23  C8x C    19.6205  -16.2998
            24  O1a O    20.8516  -12.7878
            25  S2a S    30.7555  -16.2984
            26  C8y C    31.9669  -16.9981
            27  N5x N    32.3908  -18.2438
            28  N5x N    33.7904  -18.2742
            29  N5x N    34.2520  -16.9525
            30  N4y N    33.1375  -16.1052
            31  C1b C    33.1362  -14.6947
            32  S4a S    34.3331  -14.0023
            33  O1d O    35.5460  -13.3021
            34  O3c O    33.6283  -12.7824
            35  O3c O    35.0294  -15.2074
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 2
            38   32  35 2


entry: C06883
name: --- - Cefoperazone
formula: C25H27N9O8S2
kcf:
ATOM        44
            1   C1y C    29.6817  -17.0783
            2   N1y N    29.6817  -18.4719
            3   C2y C    30.8886  -19.1685
            4   C2y C    32.0955  -18.4719
            5   C1x C    32.0955  -17.0783
            6   S2x S    30.8886  -16.3814
            7   C1y C    28.2879  -17.0783
            8   C5x C    28.2879  -18.4719
            9   N1b N    27.0812  -16.3814
            10  C5a C    25.8741  -17.0783
            11  O5a O    25.8741  -18.4719
            12  O5x O    27.0812  -19.1685
            13  C1c C    24.6673  -16.3814
            14  C1b C    33.3209  -19.1797
            15  C6a C    30.8886  -20.5619
            16  O6a O    29.6649  -21.2685
            17  O6a O    32.0786  -21.2491
            18  N1b N    23.4408  -17.0898
            19  C5a C    22.2354  -16.3938
            20  N1y N    21.0300  -17.0898
            21  S2a S    34.5327  -18.4802
            22  C8y C    35.7393  -19.1771
            23  N5x N    36.1247  -20.5129
            24  N5x N    37.5184  -20.4935
            25  N5x N    37.9972  -19.2538
            26  N4y N    36.8994  -18.3937
            27  O5a O    22.2355  -15.0005
            28  C5x C    19.8332  -16.3988
            29  C5x C    18.6259  -17.0957
            30  N1y N    18.6258  -18.4898
            31  C1x C    19.8227  -19.1808
            32  C1x C    21.0299  -18.4840
            33  O5x O    19.8332  -15.0007
            34  O5x O    17.4000  -16.3877
            35  C1b C    17.4037  -19.1955
            36  C1a C    16.2018  -18.5019
            37  C1a C    36.8784  -16.9810
            38  C8y C    24.6675  -14.9334
            39  C8x C    25.8873  -14.2292
            40  C8x C    25.8873  -12.8087
            41  C8y C    24.6573  -12.0984
            42  C8x C    23.4375  -12.8027
            43  C8x C    23.4374  -14.2230
            44  O1a O    24.6574  -10.6720
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   14  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   22  26 1
            29   19  27 2
            30   20  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   20  32 1
            36   28  33 2
            37   29  34 2
            38   30  35 1
            39   35  36 1
            40   26  37 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   38  43 1
            47   41  44 1
            48   13  38 1 #Down


entry: C06884
name: --- - Ceforanide
formula: C20H21N7O6S2
kcf:
ATOM        35
            1   C1y C    26.7060  -15.2843
            2   N1y N    26.7060  -16.6717
            3   C2y C    27.9075  -17.3652
            4   C2y C    29.1091  -16.6717
            5   C1x C    29.1091  -15.2843
            6   S2x S    27.9075  -14.5906
            7   C1y C    25.3186  -15.2843
            8   C5x C    25.3186  -16.6717
            9   N1b N    24.1172  -14.5906
            10  C5a C    22.9157  -15.2843
            11  O5a O    22.9157  -16.6717
            12  O5x O    24.1172  -17.3652
            13  C1b C    21.7143  -14.5906
            14  C1b C    30.3289  -17.3763
            15  C6a C    27.9075  -18.7525
            16  O6a O    26.6893  -19.4560
            17  O6a O    29.0922  -19.4364
            18  C8y C    20.4933  -15.2959
            19  S2a S    31.5352  -16.6800
            20  C8y C    32.7364  -17.3738
            21  N5x N    33.2077  -18.6776
            22  N5x N    34.5953  -18.7061
            23  N5x N    34.9842  -17.3027
            24  N4y N    33.8368  -16.5212
            25  C1b C    33.8368  -15.1083
            26  C6a C    35.0798  -14.3908
            27  O6a O    36.2838  -15.0862
            28  O6a O    35.0801  -12.9675
            29  C8y C    19.2447  -14.5750
            30  C8x C    18.0177  -15.2834
            31  C8x C    18.0176  -16.7003
            32  C8x C    19.2662  -17.4213
            33  C8x C    20.4932  -16.7128
            34  C1b C    19.2449  -13.1797
            35  N1a N    18.0254  -12.4753
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   18  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   18  33 1
            37   29  34 1
            38   34  35 1


entry: C06885
name: --- - Cefotaxime
formula: C16H17N5O7S2
kcf:
ATOM        30
            1   C1y C    27.9460  -15.2532
            2   N1y N    27.9460  -16.6530
            3   C2y C    29.1360  -17.3530
            4   C2y C    30.3259  -16.6530
            5   C1x C    30.3259  -15.2532
            6   S2x S    29.1360  -14.5532
            7   C1y C    26.5462  -15.2532
            8   C5x C    26.5462  -16.6530
            9   N1b N    25.2862  -14.5532
            10  C5a C    24.0963  -15.2532
            11  O5a O    24.0963  -16.6530
            12  O5x O    25.2862  -17.3530
            13  C2c C    22.9063  -14.5532
            14  C1b C    31.5858  -17.3530
            15  C8y C    21.6464  -15.2532
            16  C8x C    20.5965  -14.4131
            17  S2x S    19.4066  -15.1831
            18  C8y C    19.8266  -16.5831
            19  N5x N    21.2264  -16.5831
            20  N2b N    22.9063  -13.1532
            21  O2a O    21.7164  -12.4533
            22  C1a C    20.5265  -13.0832
            23  C6a C    29.1360  -18.7529
            24  O6a O    30.3259  -19.4529
            25  O6a O    27.8761  -19.4529
            26  N1a N    18.9866  -17.7029
            27  O7a O    32.7908  -16.6304
            28  C7a C    34.0118  -17.3086
            29  C1a C    35.1964  -16.5979
            30  O7a O    34.0118  -18.7086
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   20  21 1
            24   21  22 1
            25    3  23 1
            26   23  24 1
            27   23  25 2
            28   18  26 1
            29   14  27 1
            30   27  28 1
            31   28  29 1
            32   28  30 2


entry: C06886
name: --- - Cefotetan
formula: C17H17N7O8S4
kcf:
ATOM        36
            1   C1y C    28.1355  -16.1360
            2   N1y N    28.1355  -17.5059
            3   C2y C    29.3219  -18.1907
            4   C2y C    30.5083  -17.5059
            5   C1x C    30.5083  -16.1360
            6   S2x S    29.3219  -15.4510
            7   C1z C    26.7655  -16.1360
            8   C5x C    26.7655  -17.5059
            9   N1b N    25.5793  -15.4510
            10  C5a C    24.3929  -16.1360
            11  O5a O    24.3929  -17.5059
            12  O5x O    25.5793  -18.1907
            13  C1y C    23.2066  -15.4510
            14  C1b C    31.7127  -18.2017
            15  C6a C    29.3219  -19.5605
            16  O6a O    28.1190  -20.2551
            17  O6a O    30.4916  -20.2358
            18  S2a S    32.9038  -17.5141
            19  C8y C    34.0899  -18.1992
            20  N5x N    34.5552  -19.4865
            21  N5x N    35.9254  -19.4447
            22  N5x N    36.3095  -18.1289
            23  N4y N    35.1764  -17.3573
            24  O2a O    26.7655  -13.9436
            25  C1a C    27.9493  -13.2601
            26  C1a C    35.1764  -15.9622
            27  S2x S    22.8474  -14.1101
            28  C2y C    21.5065  -14.4693
            29  S2x S    21.8657  -15.8102
            30  C2c C    20.2771  -13.7590
            31  C5a C    19.0656  -14.4579
            32  C6a C    20.2777  -12.3790
            33  N1a N    17.8878  -13.7775
            34  O5a O    19.0647  -15.8762
            35  O6a O    21.4976  -11.6755
            36  O6a O    19.0743  -11.6836
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   19  23 1
            26    7  24 1 #Down
            27   24  25 1
            28   23  26 1
            29   13  27 1
            30   27  28 1
            31   28  29 1
            32   13  29 1
            33   28  30 2
            34   30  31 1
            35   30  32 1
            36   31  33 1
            37   31  34 2
            38   32  35 1
            39   32  36 2


entry: C06887
name: --- - Cefoxitin
formula: C16H17N3O7S2
kcf:
ATOM        28
            1   C1y C    27.7461  -15.3839
            2   N1y N    27.7461  -16.7490
            3   C2y C    28.9283  -17.4313
            4   C2y C    30.1104  -16.7490
            5   C1x C    30.1104  -15.3839
            6   S2x S    28.9283  -14.7015
            7   C1z C    26.3810  -15.3839
            8   C5x C    26.3810  -16.7490
            9   N1b N    25.1991  -14.7015
            10  C5a C    24.0170  -15.3839
            11  O5a O    24.0170  -16.7490
            12  O5x O    25.1991  -17.4313
            13  C1b C    22.8349  -14.7015
            14  C1b C    31.3106  -17.4423
            15  C6a C    28.9283  -18.7961
            16  O6a O    27.7297  -19.4882
            17  O6a O    30.0937  -19.4691
            18  O2a O    26.3810  -13.1996
            19  C1a C    27.5606  -12.5184
            20  O7a O    32.4982  -16.7572
            21  C7a C    33.6989  -17.4511
            22  N1a N    34.8805  -16.7695
            23  O7a O    33.6986  -18.8617
            24  C8y C    21.6426  -15.3894
            25  S2x S    20.5184  -14.5554
            26  C8x C    19.3798  -15.3651
            27  C8x C    19.7979  -16.6982
            28  C8x C    21.1950  -16.7125
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19    7  18 1 #Down
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   13  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   24  28 2


entry: C06888
name: --- - Cefprozil - Cefprozil anhydrous
formula: C18H19N3O5S
kcf:
ATOM        27
            1   C1y C    28.9784  -14.8977
            2   N1y N    28.9784  -16.2974
            3   C2y C    30.1906  -16.9971
            4   C2y C    31.4028  -16.2974
            5   C1x C    31.4028  -14.8977
            6   S2x S    30.1906  -14.1979
            7   C1y C    27.5787  -14.8977
            8   C5x C    27.5787  -16.2974
            9   N1b N    26.3666  -14.1979
            10  C5a C    25.1541  -14.8977
            11  O5a O    25.1541  -16.2974
            12  O5x O    26.3666  -16.9971
            13  C1c C    23.9420  -14.1979
            14  C2b C    32.6336  -17.0083
            15  C6a C    30.1906  -18.3967
            16  O6a O    28.9615  -19.1064
            17  O6a O    31.3858  -19.0869
            18  C8y C    22.7103  -14.9094
            19  C8x C    21.4997  -14.2104
            20  C8x C    20.2890  -14.9094
            21  C8y C    20.2890  -16.3073
            22  C8x C    21.4997  -17.0063
            23  C8x C    22.7103  -16.3073
            24  N1a N    23.9420  -12.7937
            25  O1a O    19.0899  -16.9999
            26  C2b C    33.8427  -16.3104
            27  C1a C    35.0441  -17.0045
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   21  25 1
            28   14  26 2
            29   26  27 1


entry: C06889
name: --- - Ceftazidime
formula: C22H22N6O7S2
kcf:
ATOM        37
            1   C1y C    27.9763  -16.6317
            2   N1y N    27.9763  -18.0297
            3   C2y C    29.1643  -18.7288
            4   C2y C    30.3528  -18.0297
            5   C1x C    30.3528  -16.6317
            6   S2x S    29.1643  -15.9327
            7   C1y C    26.5781  -16.6317
            8   C5x C    26.5781  -18.0297
            9   N1b N    25.3199  -15.9327
            10  C5a C    24.1317  -16.6317
            11  O5a O    24.1317  -18.0297
            12  O5x O    25.3199  -18.7288
            13  C2c C    22.9433  -15.9327
            14  C1b C    31.6110  -18.7288
            15  C8y C    21.6851  -16.6317
            16  C8x C    20.6366  -15.7929
            17  S2x S    19.4482  -16.5617
            18  C8y C    19.8677  -17.9598
            19  N5x N    21.2656  -17.9598
            20  N2b N    22.9433  -14.5346
            21  O2a O    21.7550  -13.8357
            22  C6a C    29.1643  -20.1267
            23  O0  O    30.3528  -20.8259 #-
            24  O6a O    27.9062  -20.8259
            25  N1a N    19.0289  -19.0782
            26  N5y N    32.8090  -18.0106 #+
            27  C8x C    34.0237  -18.7119
            28  C8x C    35.2385  -18.0106
            29  C8x C    35.2385  -16.6078
            30  C8x C    34.0237  -15.9066
            31  C8x C    32.8090  -16.6078
            32  C1d C    21.7550  -12.4359
            33  C1a C    21.7551  -11.0591
            34  C6a C    20.3674  -12.4360
            35  C1a C    23.1666  -12.4357
            36  O6a O    19.6575  -13.6654
            37  O6a O    19.6788  -11.2439
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   20  21 1
            24    3  22 1
            25   22  23 1
            26   22  24 2
            27   18  25 1
            28   14  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   21  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
            39   34  36 1
            40   34  37 2


entry: C06890
name: --- - Ceftizoxime
formula: C13H13N5O5S2
kcf:
ATOM        25
            1   C1y C    29.5866  -15.2798
            2   N1y N    29.5866  -16.6689
            3   C2y C    30.7898  -17.3635
            4   C2x C    31.9928  -16.6689
            5   C1x C    31.9928  -15.2798
            6   S2x S    30.7898  -14.5852
            7   C1y C    28.1973  -15.2798
            8   C5x C    28.1973  -16.6689
            9   N1b N    26.9945  -14.5852
            10  C5a C    25.7913  -15.2798
            11  O5a O    25.7913  -16.6689
            12  O5x O    26.9945  -17.3635
            13  C2c C    24.5881  -14.5852
            14  C8y C    23.3659  -15.2913
            15  C8x C    22.2354  -14.4609
            16  S2x S    21.0916  -15.2779
            17  C8y C    21.5151  -16.6880
            18  N5x N    22.9206  -16.6295
            19  N2b N    24.5880  -13.1747
            20  O2a O    23.3762  -12.4751
            21  C6a C    30.7898  -18.7694
            22  O6a O    32.0035  -19.4701
            23  O6a O    29.5777  -19.4693
            24  N1a N    20.7115  -17.8164
            25  C1a C    22.1778  -13.1674
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   13  19 2
            22   19  20 1
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   17  24 1
            27   20  25 1


entry: C06891
name: --- - D-2,3-Diketo 4-deoxy-epi-inositol - DKDI
formula: C6H8O5
kcf:
ATOM        11
            1   C1y C    -0.5862    0.3379
            2   C1y C    -0.5862   -0.4862
            3   C5x C     0.1310    0.7517
            4   O1a O    -1.3000    0.7517
            5   C1y C     0.1310   -0.9000
            6   O1a O    -1.3000   -0.9000
            7   C2y C     0.8414    0.3379
            8   O5x O     0.1310    1.5759
            9   C2x C     0.8414   -0.4862
            10  O1a O     0.1310   -1.7241
            11  O1a O     1.5586    0.7483
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7   9 2


entry: C06892
name: --- - 2-Deoxy-5-keto-D-gluconic acid - DKH
formula: C6H10O6
kcf:
ATOM        12
            1   C1c C    -0.2414    0.1379
            2   C1c C     0.4793   -0.2759
            3   C1b C    -0.9586   -0.2759
            4   O1a O    -0.2414    0.9655
            5   C5a C     1.1966    0.1379
            6   O1a O     0.4793   -1.1035
            7   C6a C    -1.6759    0.1379
            8   C1b C     1.9172   -0.2759
            9   O5a O     1.1966    0.9655
            10  O6a O    -2.3966   -0.2759
            11  O6a O    -1.6759    0.9655
            12  O1a O     1.9172   -1.1000
BOND        11
            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     5   9 2
            9     7  10 1
            10    7  11 2
            11    8  12 1


entry: C06893
name: --- - 2-Deoxy-5-keto-D-gluconic acid 6-phosphate - DKHP
formula: C6H11O9P
kcf:
ATOM        16
            1   C1c C    -0.2586    0.0000
            2   C5a C     0.4621    0.4103
            3   C1c C    -0.9759    0.4103
            4   O1a O    -0.2586   -0.8310
            5   C1b C     1.1793    0.0000
            6   O5a O     0.4621    1.2414
            7   C1b C    -1.6965    0.0000
            8   O1a O    -0.9759    1.2414
            9   O2b O     1.1828   -0.8241
            10  C6a C    -2.4138    0.4103
            11  P1b P     2.0069   -0.8241
            12  O6a O    -3.1310    0.0000
            13  O6a O    -2.4138    1.2414
            14  O1c O     2.8310   -0.8241
            15  O1c O     2.0000   -1.6517
            16  O3b O     2.0000    0.0000
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 1
            15   11  16 2


entry: C06894
name: --- - Cefuroxime
formula: C16H16N4O8S
kcf:
ATOM        29
            1   C1y C    27.7839  -15.2778
            2   N1y N    27.7839  -16.6737
            3   C2y C    28.9931  -17.3716
            4   C2y C    30.2020  -16.6737
            5   C1x C    30.2020  -15.2778
            6   S2x S    28.9931  -14.5797
            7   C1y C    26.3878  -15.2778
            8   C5x C    26.3878  -16.6737
            9   N1b N    25.1790  -14.5797
            10  C5a C    23.9699  -15.2778
            11  O5a O    23.9699  -16.6737
            12  O5x O    25.1790  -17.3716
            13  C2c C    22.7608  -14.5797
            14  C1b C    31.4294  -17.3828
            15  C6a C    28.9931  -18.7674
            16  O6a O    27.7671  -19.4753
            17  O6a O    30.1850  -19.4558
            18  C8y C    21.5325  -15.2894
            19  O2x O    20.3807  -14.4783
            20  C8x C    19.2488  -15.3234
            21  C8x C    19.7026  -16.6610
            22  C8x C    21.1150  -16.6429
            23  N2b N    22.7607  -13.1624
            24  O2a O    21.5431  -12.4596
            25  C1a C    20.3452  -13.1515
            26  O7a O    32.6556  -16.6754
            27  C7a C    33.8406  -17.3602
            28  N1a N    35.0339  -16.6716
            29  O7a O    33.8402  -18.7633
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
            25   13  23 2
            26   23  24 1
            27   24  25 1
            28   14  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2


entry: C06895
name: --- - Cephalexin - Cefalexin
formula: C16H17N3O4S
kcf:
ATOM        24
            1   C1y C    29.5838  -14.8853
            2   N1y N    29.5838  -16.2838
            3   C2y C    30.7949  -16.9829
            4   C2y C    32.0061  -16.2838
            5   C1x C    32.0061  -14.8853
            6   S2x S    30.7949  -14.1860
            7   C1y C    28.1852  -14.8853
            8   C5x C    28.1852  -16.2838
            9   N1b N    26.9741  -14.1860
            10  C5a C    25.7628  -14.8853
            11  O5a O    25.7628  -16.2838
            12  O5x O    26.9741  -16.9829
            13  C1c C    24.5517  -14.1860
            14  C1a C    33.2359  -16.9941
            15  C6a C    30.7949  -18.3813
            16  O6a O    29.5670  -19.0904
            17  O6a O    31.9891  -19.0709
            18  C8y C    23.3210  -14.8969
            19  C8x C    22.1114  -14.1985
            20  C8x C    20.9017  -14.8969
            21  C8x C    20.9017  -16.2937
            22  C8x C    22.1114  -16.9921
            23  C8x C    23.3210  -16.2937
            24  N1a N    24.5517  -12.7829
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up


entry: C06896
name: --- - Cephapirin
formula: C17H17N3O6S2
kcf:
ATOM        28
            1   C1y C    28.3965  -15.2359
            2   N1y N    28.3965  -16.6345
            3   C2y C    29.6078  -17.3337
            4   C2y C    30.8191  -16.6345
            5   C1x C    30.8191  -15.2359
            6   S2x S    29.6078  -14.5367
            7   C1y C    26.9979  -15.2359
            8   C5x C    26.9979  -16.6345
            9   N1b N    25.7868  -14.5367
            10  C5a C    24.5755  -15.2359
            11  O5a O    24.5755  -16.6345
            12  O5x O    25.7868  -17.3337
            13  C1b C    23.3643  -14.5367
            14  C1b C    32.0489  -17.3448
            15  C6a C    29.6078  -18.7322
            16  O6a O    28.3798  -19.4414
            17  O6a O    30.8020  -19.4219
            18  S2a S    22.1335  -15.2477
            19  O7a O    33.2650  -16.6429
            20  C7a C    34.4770  -17.3426
            21  C1a C    35.6890  -16.6429
            22  O7a O    34.4774  -18.7671
            23  C8y C    20.9394  -14.5589
            24  C8x C    20.9388  -13.1737
            25  C8x C    19.7247  -12.4733
            26  N5x N    18.5112  -13.1746
            27  C8x C    18.5118  -14.5599
            28  C8x C    19.7258  -15.2602
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   18  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1


entry: C06897
name: --- - Cephradine - Cefradine
formula: C16H19N3O4S
kcf:
ATOM        24
            1   C1y C    29.5869  -14.8856
            2   N1y N    29.5869  -16.2841
            3   C2y C    30.7981  -16.9832
            4   C2y C    32.0093  -16.2841
            5   C1x C    32.0093  -14.8856
            6   S2x S    30.7981  -14.1863
            7   C1y C    28.1883  -14.8856
            8   C5x C    28.1883  -16.2841
            9   N1b N    26.9774  -14.1863
            10  C5a C    25.7660  -14.8856
            11  O5a O    25.7660  -16.2841
            12  O5x O    26.9774  -16.9832
            13  C1c C    24.5549  -14.1863
            14  C1a C    33.2391  -16.9943
            15  C6a C    30.7981  -18.3815
            16  O6a O    29.5701  -19.0907
            17  O6a O    31.9923  -19.0712
            18  C2y C    23.3242  -14.8972
            19  C1x C    22.1144  -14.1987
            20  C2x C    20.9048  -14.8972
            21  C2x C    20.9048  -16.2938
            22  C1x C    22.1144  -16.9924
            23  C2x C    23.3242  -16.2938
            24  N1a N    24.5549  -12.7831
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   18  23 2
            26   13  24 1 #Up


entry: C06899
name: --- - Chloral hydrate
formula: C2H3Cl3O2
kcf:
ATOM        7
            1   C1c C    26.0402  -15.9603
            2   O1a O    25.3402  -14.7478
            3   O1a O    25.3402  -17.1727
            4   C1d C    27.4402  -15.9603
            5   X   Cl   28.1402  -17.1727
            6   X   Cl   28.1402  -14.7478
            7   X   Cl   28.8402  -15.9603
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     4   6 1
            6     4   7 1


entry: C06902
name: --- - Chlorhexidine
formula: C22H30Cl2N10
kcf:
ATOM        34
            1   C8y C    16.7754  -15.6229
            2   N1b N    17.9904  -16.3128
            3   C8x C    15.5683  -16.3205
            4   C8x C    16.7754  -14.2200
            5   C2c C    19.1973  -15.6152
            6   C8x C    14.3534  -15.6229
            7   C8x C    15.5683  -13.5145
            8   N1b N    20.4122  -16.3128
            9   N2a N    19.1973  -14.2200
            10  C8y C    14.3534  -14.2200
            11  C2c C    21.6269  -15.6152
            12  X   Cl   13.1387  -13.5145
            13  N1b N    22.8418  -16.3128
            14  N2a N    21.6269  -14.2121
            15  C1b C    24.0567  -15.6152
            16  C1b C    25.2716  -16.3128
            17  C1b C    26.4865  -15.6152
            18  C1b C    27.7014  -16.3128
            19  C1b C    28.9084  -15.6152
            20  C1b C    30.1233  -16.3048
            21  N1b N    31.3382  -15.6072
            22  C2c C    32.5531  -16.3048
            23  N1b N    33.7678  -15.6072
            24  N2a N    32.5531  -17.7079
            25  C2c C    34.9827  -16.3048
            26  N1b N    36.1976  -15.6072
            27  N2a N    34.9827  -17.7079
            28  C8y C    37.4046  -16.3048
            29  C8x C    37.3968  -17.7000
            30  C8x C    38.6117  -15.5995
            31  C8x C    38.6117  -18.3975
            32  C8x C    39.8266  -16.2971
            33  C8y C    39.8266  -17.6922
            34  X   Cl   41.0413  -18.3975
BOND        35
            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 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 2
            29   28  30 1
            30   29  31 1
            31   30  32 2
            32   31  33 2
            33   33  34 1
            34    7  10 1
            35   32  33 1


entry: C06905
name: --- - Chlorpheniramine
formula: C16H19ClN2
kcf:
ATOM        19
            1   C1c C    22.4000  -17.6976
            2   C8y C    21.1884  -18.4000
            3   C8y C    23.6116  -18.4000
            4   C1b C    22.4000  -16.2987
            5   C8x C    21.1884  -19.7988
            6   C8x C    19.9769  -17.6976
            7   C8x C    23.6056  -19.7988
            8   N5x N    24.8231  -17.7034
            9   C1b C    23.6173  -15.5963
            10  C8x C    19.9769  -20.5011
            11  C8x C    18.7653  -18.4000
            12  C8x C    24.8172  -20.5011
            13  C8x C    26.0347  -18.4000
            14  N1c N    23.6173  -14.1976
            15  C8y C    18.7653  -19.7988
            16  C8x C    26.0287  -19.7988
            17  C1a C    24.8289  -13.5012
            18  C1a C    22.4058  -13.4952
            19  X   Cl   17.5480  -20.5011
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            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    8  13 2
            13    9  14 1
            14   10  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   11  15 2
            20   13  16 1


entry: C06906
name: --- - Chlorpromazine
formula: C17H19ClN2S
kcf:
ATOM        21
            1   C8x C    22.8265  -17.0415
            2   C8x C    22.8265  -18.4441
            3   C8x C    24.0411  -19.1454
            4   C8y C    25.2559  -18.4441
            5   C8y C    25.2559  -17.0415
            6   C8x C    24.0411  -16.3402
            7   S2x S    26.4706  -19.1454
            8   C8y C    27.6853  -18.4441
            9   C8y C    27.6853  -17.0415
            10  N4y N    26.4706  -16.3402
            11  C8x C    28.9001  -19.1454
            12  C8x C    30.1147  -18.4441
            13  C8y C    30.1147  -17.0415
            14  C8x C    28.9001  -16.3402
            15  C1b C    26.4706  -14.9375
            16  C1b C    27.6874  -14.2350
            17  C1b C    28.8861  -14.9273
            18  N1c N    30.0752  -14.2408
            19  C1a C    31.2689  -14.9303
            20  C1a C    30.0754  -12.8338
            21  X   Cl   31.3335  -16.3379
BOND        23
            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 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1


entry: C06909
name: --- - Cidofovir - Cidofovir anhydrous
formula: C8H14N3O6P
kcf:
ATOM        18
            1   N4y N    27.9087  -14.4992
            2   C1b C    26.7340  -13.8212
            3   C8y C    29.0892  -13.8212
            4   C8x C    27.9087  -15.8552
            5   C1c C    25.5592  -14.4992
            6   N5x N    30.2582  -14.4992
            7   O5x O    29.0892  -12.4654
            8   C8x C    29.0892  -16.5331
            9   O2a O    25.5592  -15.8552
            10  C1b C    24.3845  -13.8212
            11  C8y C    30.2582  -15.8552
            12  C1b C    24.3845  -16.5331
            13  O1a O    23.2097  -14.4992
            14  N1a N    31.4387  -16.5331
            15  P1b P    24.3845  -17.8892
            16  O1c O    22.8356  -17.9358
            17  O1c O    24.3495  -19.5140
            18  O3b O    26.0618  -17.9358
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1 #Down
            9     5  10 1
            10    6  11 2
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    8  11 1


entry: C06910
name: --- - Cisapride
formula: C23H29ClFN3O4
kcf:
ATOM        32
            1   C5a C    20.0892  -18.1293
            2   N1b N    21.3492  -17.4293
            3   O5a O    20.0892  -19.5292
            4   C1y C    22.5391  -18.1293
            5   C1y C    22.5391  -19.5292
            6   C1x C    23.7291  -17.4293
            7   C1x C    23.7291  -20.2292
            8   O2a O    21.2792  -20.2292
            9   C1x C    24.9191  -18.1293
            10  N1y N    24.9191  -19.5292
            11  C1a C    21.2792  -21.6291
            12  C1b C    26.1090  -20.2992
            13  C1b C    27.3690  -19.5992
            14  C1b C    28.5589  -20.2992
            15  O2a O    29.7489  -19.5992
            16  C8y C    31.0088  -20.2992
            17  C8x C    31.0088  -21.6991
            18  C8x C    32.1988  -19.5992
            19  C8x C    32.1988  -22.3991
            20  C8x C    33.3888  -20.3692
            21  C8y C    33.3888  -21.7691
            22  X   F    34.6487  -22.4691
            23  C8y C    18.8827  -17.4193
            24  C8y C    18.8943  -16.0293
            25  C8x C    17.6877  -15.3193
            26  C8y C    16.4696  -16.0091
            27  C8y C    16.4580  -17.3991
            28  C8x C    17.6645  -18.1092
            29  N1a N    15.2572  -15.2955
            30  X   Cl   15.2203  -18.0996
            31  O2a O    20.1162  -15.3374
            32  C1a C    21.2991  -16.0336
BOND        34
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     4   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    9  10 1
            23   20  21 1
            24    1  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   23  28 2
            31   26  29 1
            32   27  30 1
            33   24  31 1
            34   31  32 1


