# compounds

entry: C00884
formula: C10H16N4O3
name:
--- 
- Homocarnosine
- L-Homocarnosine
- gamma-Aminobutyryl histidine
- N-(4-Amino-1-oxobutyryl)histidine

kcf:
ATOM        17
            1   C8y C    22.9272  -17.6488
            2   C1b C    24.2309  -17.0429
            3   C8x C    21.8418  -16.8007
            4   N5x N    22.6412  -19.0477
            5   C1c C    24.6334  -15.4407
            6   N4x N    20.6534  -17.9109
            7   C8x C    21.2320  -19.2043
            8   N1b N    23.4761  -14.6136
            9   C6a C    25.9541  -14.8450
            10  C5a C    22.1826  -15.2058
            11  O6a O    27.1182  -15.6688
            12  O6a O    26.2200  -13.6954
            13  C1b C    21.0321  -14.3787
            14  O5a O    22.1675  -16.4029
            15  C1b C    19.7318  -14.9642
            16  C1b C    18.5541  -14.1370
            17  N1a N    17.2538  -14.7327
BOND        17
            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     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17    6   7 1


entry: C00885
name: --- - Isochorismate - Isochorismic acid
formula: C10H10O6
kcf:
ATOM        16
            1   C1y C    22.1550  -16.1846
            2   C1y C    22.1550  -14.7729
            3   O2a O    23.5014  -17.1576
            4   C2x C    20.9294  -16.8968
            5   C2y C    20.9294  -14.0734
            6   O1a O    23.3614  -14.0734
            7   C2c C    23.5078  -18.5564
            8   C2x C    19.7230  -16.1846
            9   C2x C    19.7230  -14.7729
            10  C6a C    20.9229  -12.8909
            11  C6a C    22.3013  -19.2560
            12  C2a C    24.7142  -19.2494
            13  O6a O    22.1359  -12.1916
            14  O6a O    19.7102  -12.1979
            15  O6a O    21.0886  -18.5564
            16  O6a O    22.3079  -20.6485
BOND        16
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   11  16 2
            16    8   9 1


entry: C00886
name: --- - L-Alanyl-tRNA - L-Alanyl-tRNA(Ala)
formula: C13H22NO11PR2(C5H8O6PR)n
kcf:
ATOM        41
            1   C1y C     0.0828    0.1862
            2   C1y C    -0.1690    0.9483
            3   C1y C     0.8966    0.1862
            4   O2b O    -0.4828   -0.8517
            5   O2x O     0.4759    1.4138
            6   C1b C    -0.5517    1.7586
            7   C1y C     1.1276    0.9345
            8   O1a O     1.3724   -0.4552
            9   P1b P    -0.4828   -1.6517
            10  O2b O    -1.3552    1.7586
            11  R   R     1.8931    1.1828
            12  O2b O     1.1103   -1.6621
            13  O1c O    -0.4828   -2.4483
            14  O3b O    -1.2793   -1.6517
            15  P1b P    -2.6759    1.7586
            16  C1b C     2.0069   -1.6621
            17  O2b O    -2.6759    2.5552
            18  O1c O    -2.6759    0.9552
            19  O3b O    -3.4793    1.7586
            20  C1y C     2.5517   -2.4552
            21  C1y C    -2.6759    3.3517
            22  C1y C     2.8034   -3.2172
            23  O2x O     3.1897   -1.9966
            24  C1y C    -2.9276    4.1103
            25  C1y C    -1.8621    3.3517
            26  C1y C     3.6138   -3.2172
            27  O7a O     2.2552   -4.0828
            28  C1y C     3.8483   -2.4724
            29  O2x O    -2.2828    4.5759
            30  C1b C    -3.3034    4.8828
            31  C1y C    -1.6310    4.1000
            32  O1a O    -1.3862    2.7069
            33  O1a O     4.0897   -3.8621
            34  C7a C     1.6035   -3.6172
            35  R   R     4.5000   -1.8310
            36  O1a O    -4.1034    4.8828
            37  R   R    -0.8655    4.3379
            38  C1c C     0.8414   -3.8793
            39  O7a O     1.6035   -2.8241
            40  C1a C     0.1690   -3.4276
            41  N1a N     0.8345   -4.6655
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1 #Up
            41    5   7 1
            42   26  28 1
            43   29  31 1


entry: C00887
name: --- - Nitrous oxide - Dinitrogen monoxide - Dinitrogen oxide
formula: N2O
kcf:
ATOM        3
            1   N0  N    25.0892  -17.0158 #+
            2   N2b N    23.6453  -17.0100 #-
            3   O3a O    26.4453  -17.0100
BOND        2
            1     1   2 2
            2     1   3 2


entry: C00888
name: --- - Pentanoyl-CoA
formula: C26H44N7O17P3S
kcf:
ATOM        54
            1   N4y N    21.3179  -13.6039
            2   C1y C    19.8167  -14.4788
            3   C8y C    23.5790  -13.6039
            4   C8x C    21.3179  -12.2971
            5   O2x O    18.7469  -13.7069
            6   C1y C    19.4277  -15.6945
            7   C8y C    23.5790  -12.2971
            8   N5x N    24.6974  -14.2603
            9   N5x N    22.4484  -11.6407
            10  C1y C    17.7015  -14.4606
            11  C1y C    18.1089  -15.6945
            12  O1a O    20.3275  -16.5937
            13  C8y C    24.6974  -11.6528
            14  C8x C    25.8279  -13.6039
            15  C1b C    16.4920  -14.0776
            16  O2b O    17.3552  -16.5999
            17  N5x N    25.8279  -12.2971
            18  N1a N    24.6912  -10.3582
            19  O2b O    14.7234  -15.1964
            20  P1b P    16.0727  -16.6061
            21  P1b P    12.6629  -15.2208
            22  O1c O    16.1060  -15.2384
            23  O1c O    14.8145  -16.5726
            24  O3b O    16.0665  -17.9069
            25  O2c O    12.6567  -18.0288
            26  O1c O    12.6751  -13.7439
            27  O3b O    11.3683  -15.1964
            28  P1b P    12.6567  -20.7916
            29  O2b O    14.0000  -20.7673
            30  O1c O    12.6689  -22.2719
            31  O3b O    11.3623  -20.7733
            32  C1b C    15.1122  -20.1230
            33  C1d C    16.2306  -20.7673
            34  C1c C    17.3490  -20.1230
            35  C1a C    16.2306  -22.0619
            36  C1a C    16.2185  -19.4088
            37  C5a C    18.4674  -20.7673
            38  O1a O    17.3490  -18.9044
            39  N1b N    19.5858  -20.1230
            40  O5a O    18.4674  -22.0557
            41  C1b C    20.7041  -20.7673
            42  C1b C    21.8223  -20.1230
            43  C5a C    22.9407  -20.7673
            44  N1b N    24.0591  -20.1230
            45  O5a O    22.9407  -22.0557
            46  C1b C    25.1775  -20.7673
            47  C1b C    26.2959  -20.1230
            48  S2a S    27.4143  -20.7673
            49  C5a C    28.5265  -20.1230
            50  C1b C    29.6449  -20.7673
            51  O5a O    28.5325  -19.0384
            52  C1b C    30.7632  -20.1230
            53  C1b C    31.8814  -20.7673
            54  C1a C    32.9998  -20.1230
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C00889
name: --- - Peptidoglycan - Peptideglycan - Murein - Mucopeptide
formula: (C30H46N6O17R2)n
kcf:
ATOM        57
            1   C1y C     0.2897    2.5310
            2   C1y C     0.5655    2.0517
            3   C1y C     0.5690    3.0103
            4   O2a O    -0.2655    2.5276
            5   C1y C     1.1207    2.0517
            6   O2a O     0.2862    1.5690
            7   O2x O     1.1207    3.0069
            8   C1b C     0.2897    3.4931
            9   C1y C    -0.8241    2.5310
            10  C1y C     1.3966    2.5276
            11  N1a N     1.3966    1.5690
            12  C1c C     0.5586    1.0897
            13  O1a O    -0.2517    3.3517
            14  C1y C    -1.1035    2.0517
            15  O2x O    -1.1000    3.0103
            16  O1a O     2.1103    2.5276
            17  C5a C     0.2793    0.6069
            18  C1a C     1.1172    1.0897
            19  C1y C    -1.6552    2.0517
            20  N1b N    -0.8241    1.5690
            21  C1y C    -1.6552    3.0138
            22  Z   *     2.9103    2.5276
            23  N1b N     0.5586    0.1241
            24  O5a O    -0.2759    0.6103
            25  C1y C    -1.9310    2.5345
            26  O1a O    -1.9345    1.5724
            27  C5a C    -1.1069    1.0897
            28  C1b C    -1.9310    3.4966
            29  C1c C     0.2793   -0.3552
            30  O1a O    -2.4862    2.5345
            31  C1a C    -1.6655    1.0931
            32  O5a O    -0.8310    0.6103
            33  O1a O    -2.4724    3.3586
            34  C5a C     0.5552   -0.8414
            35  C1a C    -0.2793   -0.3552
            36  Z   *    -3.2621    2.5414
            37  N1b N     0.2759   -1.3207
            38  O5a O     1.1138   -0.8414
            39  C1c C     0.5517   -1.8035
            40  C1b C     0.2724   -2.2862
            41  C5a C     1.1103   -1.8069
            42  C1b C     0.5483   -2.7690
            43  O5a O     1.3897   -1.3241
            44  R   R     1.3862   -2.2897
            45  C5a C     0.2690   -3.2517
            46  N1b N     0.5483   -3.7345
            47  O5a O    -0.2862   -3.2483
            48  C1c C     0.2690   -4.2172
            49  C5a C     0.5448   -4.7000
            50  R   R    -0.2897   -4.2138
            51  N1b N     0.2655   -5.1828
            52  O5a O     1.1035   -4.7000
            53  C1c C     0.5414   -5.6655
            54  C6a C     0.2621   -6.1448
            55  C1a C     1.1000   -5.6655
            56  O6a O     0.5414   -6.6310
            57  O6a O    -0.2931   -6.1448
BOND        58
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1
            15   10  16 1 #Down
            16   12  17 1
            17   12  18 1 #Down
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   19  25 1
            25   19  26 1 #Up
            26   20  27 1
            27   21  28 1 #Up
            28   23  29 1
            29   25  30 1 #Down
            30   27  31 1
            31   27  32 2
            32   28  33 1
            33   29  34 1
            34   29  35 1 #Down
            35   30  36 1
            36   34  37 1
            37   34  38 2
            38   37  39 1
            39   39  40 1
            40   39  41 1 #Down
            41   40  42 1
            42   41  43 2
            43   41  44 1
            44   42  45 1
            45   45  46 1
            46   45  47 2
            47   46  48 1
            48   48  49 1
            49   48  50 1 #Down
            50   49  51 1
            51   49  52 2
            52   51  53 1
            53   53  54 1
            54   53  55 1 #Down
            55   54  56 1
            56   54  57 2
            57    7  10 1
            58   21  25 1


entry: C00890
name: --- - Polyphosphate - (Polyphosphate)n - (Polyphosphate)n-1
formula: (HPO4)n
kcf:
ATOM        7
            1   P1b P     0.0207   -0.0034
            2   O1c O    -0.8586   -0.0034
            3   O1c O     0.8586   -0.0034
            4   O1c O     0.0207    0.7793
            5   O3b O     0.0207   -0.8172
            6   Z   *    -2.0552   -0.0034
            7   Z   *     2.1034   -0.0034
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1


entry: C00891
name: --- - Pregnan-21-al
formula: C21H34O
kcf:
ATOM        22
            1   C1y C    22.6861  -17.8454
            2   C1y C    23.8776  -17.1477
            3   C1y C    21.5007  -17.1601
            4   C1x C    22.6985  -19.2160
            5   C1z C    23.8839  -15.7709
            6   C1x C    26.2607  -17.1601
            7   C1z C    20.3276  -17.8515
            8   C1x C    21.4883  -15.7895
            9   C1x C    21.5130  -19.8890
            10  C1y C    25.0754  -15.0857
            11  C1x C    22.6798  -15.0918
            12  C1a C    23.8551  -14.2933
            13  C1x C    26.2669  -15.7832
            14  C1y C    20.3276  -19.2097
            15  C1x C    19.1484  -17.1787
            16  C1a C    20.2701  -16.3863
            17  C1b C    25.0815  -13.7459
            18  C1x C    19.1484  -19.8951
            19  C1x C    17.9816  -17.8515
            20  C4a C    26.2483  -13.0729
            21  C1x C    17.9816  -19.2097
            22  O4a O    26.2483  -11.7333
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1 #Up
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   20  22 2
            22    8  11 1
            23    9  14 1
            24   10  13 1
            25   19  21 1


entry: C00892
name: --- - Pregnan-21-ol
formula: C21H36O
kcf:
ATOM        22
            1   C1y C    22.6861  -17.8454
            2   C1y C    23.8776  -17.1477
            3   C1y C    21.5007  -17.1601
            4   C1x C    22.6985  -19.2160
            5   C1z C    23.8839  -15.7709
            6   C1x C    26.2607  -17.1601
            7   C1z C    20.3276  -17.8515
            8   C1x C    21.4883  -15.7895
            9   C1x C    21.5130  -19.8890
            10  C1y C    25.0754  -15.0857
            11  C1x C    22.6798  -15.0918
            12  C1a C    23.8551  -14.3633
            13  C1x C    26.2669  -15.7832
            14  C1y C    20.3276  -19.2097
            15  C1x C    19.1484  -17.1787
            16  C1a C    20.2701  -16.4563
            17  C1b C    25.0815  -13.7459
            18  C1x C    19.1484  -19.8951
            19  C1x C    17.9816  -17.8515
            20  C1b C    26.2483  -13.0729
            21  C1x C    17.9816  -19.2097
            22  O1a O    26.2483  -11.7333
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1 #Up
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22    8  11 1
            23    9  14 1
            24   10  13 1
            25   19  21 1


entry: C00893
name: --- - Primary amine
formula: NH2R
kcf:
ATOM        2
            1   N1a N    22.7470  -15.8588
            2   R   R    21.3530  -16.6212
BOND        1
            1     1   2 1


entry: C00894
name: --- - Propenoyl-CoA - Acryloyl-CoA - Acrylyl-CoA
formula: C24H38N7O17P3S
kcf:
ATOM        52
            1   N4y N     0.9034    2.1207
            2   C1y C     0.0345    1.5310
            3   C8y C     2.2172    2.1207
            4   C8x C     0.9034    2.8793
            5   O2x O    -0.5862    1.9793
            6   C1y C    -0.1931    0.8276
            7   C8y C     2.2172    2.8793
            8   N5x N     2.8655    1.7379
            9   N5x N     1.5621    3.2621
            10  C1y C    -1.1966    1.5414
            11  C1y C    -0.9586    0.8276
            12  O1a O     0.2483    0.2207
            13  C8y C     2.8655    3.2552
            14  C8x C     3.5241    2.1207
            15  C1b C    -1.9000    1.7621
            16  O2b O    -1.4000    0.2172
            17  N5x N     3.5241    2.8793
            18  N1a N     2.8655    4.0069
            19  O2b O    -2.9241    1.2793
            20  P1b P    -2.1414    0.2931
            21  P1b P    -4.1207    1.2655
            22  O1c O    -2.0828    1.0069
            23  O1c O    -2.8759    0.2759
            24  O3b O    -2.1483   -0.4586
            25  O2c O    -4.1276   -0.3690
            26  O1c O    -4.1172    2.1241
            27  O3b O    -4.8759    1.2793
            28  P1b P    -4.1276   -1.8517
            29  O2b O    -3.3448   -1.8379
            30  O1c O    -4.1207   -2.5897
            31  O3b O    -4.8793   -1.8379
            32  C1b C    -2.7000   -1.4621
            33  C1d C    -2.0483   -1.8379
            34  C1c C    -1.4000   -1.4621
            35  C1a C    -2.0483   -2.5862
            36  C1a C    -2.0586   -1.0069
            37  C5a C    -0.7517   -1.8379
            38  O1a O    -1.4000   -0.7138
            39  N1b N    -0.1000   -1.4621
            40  O5a O    -0.7517   -2.5862
            41  C1b C     0.5483   -1.8379
            42  C1b C     1.1966   -1.4621
            43  C5a C     1.8483   -1.8379
            44  N1b N     2.4966   -1.4621
            45  O5a O     1.8483   -2.5862
            46  C1b C     3.1483   -1.8379
            47  C1b C     3.7966   -1.4621
            48  S2a S     4.4448   -1.8379
            49  C5a C     5.0931   -1.4621
            50  C2b C     5.7414   -1.8379
            51  O5a O     5.0966   -0.7103
            52  C2a C     6.3931   -1.4621
BOND        54
            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    7   9 1
            53   10  11 1
            54   14  17 1


entry: C00895
name: --- - RNA (poly(A))
formula: C20H25N10O10P(C10H12N5O6P)n
kcf:
ATOM        63
            1   N4y N     1.4345    0.4414
            2   C1y C     0.7759   -0.4793
            3   C8y C     0.7759    0.6552
            4   C8x C     1.8414    0.9966
            5   C1y C     0.5724   -1.1276
            6   O2x O     0.2103   -0.0724
            7   C8y C     0.7759    1.3517
            8   N5x N     0.1724    0.3000
            9   N5x N     1.4379    1.5655
            10  C1y C    -0.1276   -1.1276
            11  O1a O     0.9828   -1.6828
            12  C1y C    -0.3448   -0.4724
            13  C8y C     0.1724    1.6931
            14  C8x C    -0.4241    0.6552
            15  O2b O    -0.6172   -2.0241
            16  C1b C    -0.6793    0.2276
            17  N5x N    -0.4241    1.3517
            18  N1a N     0.1690    2.3828
            19  P1b P    -0.6172   -2.7103
            20  O2b O    -1.3621    0.2276
            21  O2b O     0.7552   -2.7172
            22  O1c O    -0.6172   -3.3966
            23  O3b O    -1.3069   -2.7103
            24  P1b P    -2.4552    0.2276
            25  C1b C     1.5241   -2.7172
            26  O2b O    -2.4552    0.9103
            27  O1c O    -2.4552   -0.4655
            28  O3b O    -3.1379    0.2276
            29  C1y C     2.0000   -3.4069
            30  C1y C    -2.4552    1.5966
            31  O2x O     2.5517   -3.0035
            32  C1y C     2.2138   -4.0621
            33  C1y C    -1.7517    1.5966
            34  C1y C    -2.6655    2.2552
            35  C1y C     3.1172   -3.4172
            36  C1y C     2.9172   -4.0621
            37  O1a O     1.7414   -4.8035
            38  C1y C    -1.5517    2.2414
            39  O1a O    -1.3448    1.0414
            40  O2x O    -2.1172    2.6552
            41  C1b C    -2.9931    2.9241
            42  N4y N     3.7207   -2.4241
            43  O1a O     3.3241   -4.6172
            44  N4y N    -1.0483    3.3897
            45  O1a O    -3.6828    2.9241
            46  C8y C     3.0586   -2.2103
            47  C8x C     4.1241   -1.8655
            48  C8y C    -1.7035    3.6000
            49  C8x C    -0.6379    3.9414
            50  C8y C     3.0586   -1.5138
            51  N5x N     2.4552   -2.5621
            52  N5x N     3.7207   -1.3000
            53  C8y C    -1.7035    4.2931
            54  N5x N    -2.3069    3.2483
            55  N5x N    -1.0448    4.5034
            56  C8y C     2.4552   -1.1724
            57  C8x C     1.8586   -2.2103
            58  C8y C    -2.3069    4.6345
            59  C8x C    -2.9035    3.6000
            60  N5x N     1.8586   -1.5138
            61  N1a N     2.4552   -0.4793
            62  N5x N    -2.9035    4.2931
            63  N1a N    -2.3138    5.3241
BOND        71
            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   21  25 1
            25   24  26 1
            26   24  27 1
            27   24  28 2
            28   29  25 1 #Up
            29   30  26 1 #Down
            30   29  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 1 #Down
            37   33  38 1
            38   33  39 1 #Down
            39   34  40 1
            40   34  41 1 #Up
            41   35  42 1 #Up
            42   36  43 1 #Down
            43   38  44 1 #Up
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   44  49 1
            49   46  50 2
            50   46  51 1
            51   47  52 2
            52   48  53 2
            53   48  54 1
            54   49  55 2
            55   50  56 1
            56   51  57 2
            57   53  58 1
            58   54  59 2
            59   56  60 2
            60   56  61 1
            61   58  62 2
            62   58  63 1
            63    7   9 1
            64   10  12 1
            65   14  17 1
            66   35  36 1
            67   38  40 1
            68   50  52 1
            69   53  55 1
            70   57  60 1
            71   59  62 1


entry: C00896
name: --- - Tos-Lys-CH2Cl
formula: C14H21ClN2O3S
kcf:
ATOM        21
            1   C1c C    23.5182  -16.2186
            2   N1b N    21.7502  -15.5063
            3   C1b C    24.7118  -15.5687
            4   C5a C    23.4933  -17.6306
            5   S4a S    20.2942  -15.5063
            6   C1b C    25.8738  -16.2810
            7   C1b C    24.6430  -18.2866
            8   O5a O    22.2937  -18.2305
            9   C8y C    18.9321  -15.5000
            10  O3c O    20.2881  -16.9317
            11  O3c O    20.3006  -14.0744
            12  C1b C    27.0674  -15.6312
            13  X   Cl   25.8363  -17.6368
            14  C8x C    18.2511  -14.3066
            15  C8x C    18.2511  -16.6747
            16  C1b C    28.2232  -16.3373
            17  C8x C    16.8828  -14.2940
            18  C8x C    16.8764  -16.6809
            19  N1a N    29.4166  -15.6875
            20  C8y C    16.1954  -15.4875
            21  C1a C    14.8333  -15.4875
BOND        21
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 2
            15   12  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21   18  20 2


entry: C00897
name: --- - alpha-Maltose - alpha-Malt sugar
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    27.4952  -17.6709
            2   C1y C    27.4952  -16.2679
            3   O2a O    26.2844  -18.3695
            4   C1y C    28.7120  -18.3638
            5   O2x O    28.7120  -15.5692
            6   C1b C    26.2844  -15.5633
            7   C1y C    25.0735  -19.0682
            8   C1y C    29.9231  -17.6709
            9   O1a O    28.7120  -19.7668
            10  C1y C    29.9231  -16.2679
            11  O1a O    25.0735  -16.2679
            12  O2x O    23.8684  -18.3638
            13  C1y C    25.0735  -20.4712
            14  O1a O    31.1340  -18.3638
            15  O1a O    31.1340  -15.5692
            16  C1y C    22.6516  -19.0682
            17  C1y C    23.8684  -21.1641
            18  O1a O    26.2844  -21.1641
            19  C1y C    22.6516  -20.4712
            20  C1b C    21.4348  -18.3638
            21  O1a O    23.8684  -22.5671
            22  O1a O    21.4348  -21.1641
            23  O1a O    20.2239  -19.0682
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #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   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1


entry: C00898
formula: C4H6O6
name:
--- 
- (R,R)-Tartaric acid
- (R,R)-Tartrate
- L-Tartaric acid
- Tartaric acid
- Tartrate
- 2,3-Dihydroxybutanedioic acid
- (2R,3R)-Tartaric acid
- (+)-Tartaric acid

kcf:
ATOM        10
            1   C1c C    22.1264  -15.4593
            2   C1c C    22.1264  -16.8807
            3   C6a C    22.1070  -14.0251
            4   O1a O    23.4695  -15.4659
            5   C6a C    22.1330  -18.2953
            6   O1a O    20.7901  -16.8937
            7   O6a O    20.8552  -13.3666
            8   O6a O    23.3130  -13.3146
            9   O6a O    23.3652  -18.9995
            10  O6a O    20.9074  -19.0059
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2


entry: C00899
name: --- - 11-cis-Retinol
formula: C20H30O
kcf:
ATOM        21
            1   C2y C    18.4574  -15.1324
            2   C1z C    17.2269  -14.4301
            3   C2y C    18.4574  -16.5497
            4   C2b C    19.6686  -14.4301
            5   C1x C    16.0157  -15.1324
            6   C1a C    16.5522  -13.2955
            7   C1a C    17.9863  -13.2191
            8   C1x C    17.2269  -17.2649
            9   C1a C    19.6686  -17.2454
            10  C2b C    20.8861  -15.1259
            11  C1x C    16.0157  -16.5497
            12  C2c C    22.0973  -14.4238
            13  C2b C    23.3085  -15.1195
            14  C1a C    22.0910  -13.2294
            15  C2b C    24.5195  -14.4172
            16  C2b C    25.7373  -15.1132
            17  C2c C    25.7436  -16.5175
            18  C2b C    26.9548  -17.2133
            19  C1a C    24.5326  -17.2196
            20  C1b C    26.9613  -18.6113
            21  O1a O    28.1789  -19.3134
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21    8  11 1


entry: C00900
name: --- - 2-Acetolactate
formula: C5H8O4
kcf:
ATOM        9
            1   C1d C    21.5733  -16.2085
            2   C5a C    22.6983  -15.3758
            3   C6a C    21.5733  -17.5942
            4   C1a C    20.3721  -15.5158
            5   O1a O    22.9144  -17.0031
            6   C1a C    22.6983  -13.9965
            7   O5a O    23.8932  -16.0685
            8   O6a O    20.3721  -18.2806
            9   O6a O    22.8383  -18.3506
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2


entry: C00902
name: --- - 2-Oxohexanoic acid - 2-Oxohexanoate
formula: C6H10O3
kcf:
ATOM        9
            1   C5a C    23.3517  -16.5492
            2   C6a C    24.5629  -15.8535
            3   C1b C    22.1342  -15.8535
            4   O5a O    23.3517  -18.0235
            5   O6a O    25.7738  -16.5492
            6   O6a O    24.5629  -14.5891
            7   C1b C    20.9231  -16.5492
            8   C1b C    19.7056  -15.8535
            9   C1a C    18.4944  -16.5492
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 1
            8     8   9 1


entry: C00903
name: --- - Cinnamaldehyde
formula: C9H8O
kcf:
ATOM        10
            1   C8y C    19.4600  -19.6000
            2   C8x C    19.4600  -21.0000
            3   C8x C    20.6724  -21.7000
            4   C8x C    21.8849  -21.0000
            5   C8x C    21.8849  -19.6000
            6   C8x C    20.6724  -18.9000
            7   C2b C    18.2476  -18.9000
            8   C2b C    17.0521  -19.5904
            9   C4a C    15.8647  -18.9049
            10  O4a O    15.8645  -17.5002
BOND        10
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2


entry: C00904
name: --- - Citramalyl-CoA
formula: C26H42N7O20P3S
kcf:
ATOM        57
            1   N4y N    22.7567  -15.9848
            2   C1y C    22.2307  -18.1946
            3   C8y C    20.5354  -15.9848
            4   C8x C    22.7626  -14.7046
            5   O2x O    21.1784  -17.4346
            6   C1y C    21.8448  -19.3870
            7   C8y C    20.5354  -14.7046
            8   N5x N    19.4247  -16.6338
            9   N5x N    21.6519  -14.0558
            10  C1y C    20.1496  -18.1770
            11  C1y C    20.5529  -19.3870
            12  O1a O    22.5931  -20.4101
            13  C8y C    19.4247  -14.0675
            14  C8x C    18.3257  -15.9848
            15  C1b C    18.9570  -17.8028
            16  O2b O    19.8982  -20.2931
            17  N5x N    18.3257  -14.7046
            18  N1a N    19.4189  -12.7990
            19  O2b O    17.2209  -18.6213
            20  P1b P    18.5479  -20.2872
            21  P1b P    15.1983  -18.6447
            22  O1c O    18.5773  -19.0773
            23  O1c O    17.3085  -20.3165
            24  O3b O    18.5420  -21.5617
            25  O2c O    15.1925  -21.3337
            26  O1c O    15.2042  -17.3587
            27  O3b O    13.9181  -18.6213
            28  P1b P    15.2042  -23.9233
            29  O2b O    16.5253  -23.8940
            30  O1c O    15.1808  -25.4256
            31  O3b O    13.9240  -23.9699
            32  C1b C    17.6184  -23.2627
            33  C1d C    18.7174  -23.8999
            34  C1c C    20.4944  -23.3620
            35  C1a C    18.7058  -25.0281
            36  C1a C    18.6591  -22.7483
            37  C5a C    21.5994  -23.9935
            38  O1a O    20.4944  -22.0936
            39  N1b N    22.6982  -23.3620
            40  O5a O    21.5994  -25.2678
            41  C1b C    23.7972  -23.9935
            42  C1b C    24.8963  -23.3620
            43  C5a C    25.9953  -23.9935
            44  N1b N    27.0941  -23.3620
            45  O5a O    25.9953  -25.2678
            46  C1b C    28.1932  -23.9935
            47  C1b C    29.2922  -23.3620
            48  S2a S    30.3912  -23.9993
            49  C5a C    31.4902  -23.3563
            50  C1b C    32.5891  -23.9876
            51  O5a O    31.4843  -22.0877
            52  C1d C    33.6881  -23.3446
            53  C6a C    33.6647  -21.9007
            54  O6a O    32.5248  -21.1992
            55  O6a O    34.7286  -21.1875
            56  O1a O    35.0404  -22.9823
            57  C1a C    34.3881  -24.5570
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   53  55 2
            55    7   9 1
            56   10  11 1
            57   14  17 1
            58   52  56 1
            59   52  57 1


entry: C00905
name: --- - D-Fructuronate
formula: C6H10O7
kcf:
ATOM        13
            1   C1z C     0.6862    0.1793
            2   C1y C     0.4379   -0.5828
            3   O2x O     0.0034    0.6724
            4   C1b C     1.2655    0.7655
            5   O1a O     1.4379   -0.0966
            6   C1y C    -0.3931   -0.5828
            7   O1a O     0.9207   -1.2552
            8   C1y C    -0.6586    0.1966
            9   O1a O     2.0172    0.4207
            10  O1a O    -0.8759   -1.2586
            11  C6a C    -1.4448    0.4379
            12  O6a O    -1.9414   -0.2207
            13  O6a O    -1.4552    1.3276
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11   11  12 1
            12   11  13 2
            13    6   8 1


entry: C00906
name: --- - 5,6-Dihydrothymine - Dihydrothymine - 5,6-Dihydro-5-methyluracil
formula: C5H8N2O2
kcf:
ATOM        9
            1   C5x C    22.1137  -15.4319
            2   C1y C    23.3362  -16.1231
            3   N1x N    20.9103  -16.1231
            4   O5x O    22.1137  -14.0365
            5   C1x C    23.3362  -17.5313
            6   C1a C    24.5396  -15.4254
            7   C5x C    20.9103  -17.5313
            8   N1x N    22.1137  -18.2419
            9   O5x O    19.7004  -18.2226
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7   8 1


entry: C00908
name: --- - Gentamicin C1a
formula: C19H39N5O7
comment: Component of Gentamicin C [CPD:C01918]
kcf:
ATOM        31
            1   C1y C    26.4242  -17.6880
            2   C1z C    26.4242  -16.2895
            3   C1x C    27.6129  -15.5903
            4   O2x O    28.8715  -16.2895
            5   C1y C    28.8715  -17.6880
            6   C1y C    27.6129  -18.3873
            7   O2a O    30.0603  -18.3873
            8   C1y C    31.2490  -17.6880
            9   C1y C    31.2490  -16.2895
            10  C1y C    32.5076  -15.5903
            11  C1y C    33.6964  -16.2895
            12  C1x C    33.6964  -17.6880
            13  C1y C    32.5076  -18.3873
            14  O2a O    32.5248  -14.1919
            15  O1a O    27.5957  -19.7857
            16  C1a C    25.2102  -15.5952
            17  O1a O    26.4242  -14.8911
            18  N1b N    25.2102  -18.3824
            19  C1a C    24.0231  -17.6903
            20  O1a O    30.0437  -15.5803
            21  N1a N    34.9104  -15.5952
            22  N1a N    32.5248  -19.7857
            23  C1y C    33.7314  -13.5149
            24  O2x O    34.9492  -14.2385
            25  C1y C    36.2389  -13.5546
            26  C1x C    36.2567  -12.1562
            27  C1x C    34.9688  -11.4326
            28  C1y C    33.7490  -12.1166
            29  N1a N    32.5500  -11.4040
            30  C1b C    37.4347  -14.2442
            31  N1a N    38.6137  -13.5626
BOND        33
            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   10  14 1 #Down
            16    6  15 1 #Down
            17    2  16 1 #Down
            18    2  17 1 #Up
            19    1  18 1 #Up
            20   18  19 1
            21    9  20 1 #Up
            22   11  21 1 #Up
            23   13  22 1 #Up
            24   23  14 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   28  29 1 #Down
            32   25  30 1 #Up
            33   30  31 1


entry: C00909
formula: C20H30O3
name:
--- 
- Leukotriene A4
- LTA4
- (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoic acid
- (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoate
- (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyicosa-7,9,11,14-tetraenoate

kcf:
ATOM        23
            1   C1y C     1.2966    0.7828
            2   C1y C     0.6690    0.4207
            3   O2x O     0.4517    1.6138
            4   C1b C     1.9345    0.4172
            5   C2b C     0.0345    0.7828
            6   C1b C     2.5621    0.7793
            7   C2b C    -0.5966    0.4207
            8   C1b C     3.1966    0.4172
            9   C2b C    -1.2310    0.7828
            10  C6a C     3.8276    0.7793
            11  C2b C    -1.8655    0.4241
            12  O6a O     4.4655    0.4138
            13  O6a O     3.8310    1.5276
            14  C2b C    -2.4966    0.7862
            15  C2b C    -3.2241    0.7828
            16  C1b C    -3.8517   -0.4448
            17  C2b C    -3.2690   -1.6931
            18  C2b C    -2.5379   -1.6897
            19  C1b C    -1.9138   -1.3241
            20  C1b C    -1.2724   -1.6862
            21  C1b C    -0.6483   -1.3138
            22  C1b C    -0.0069   -1.6793
            23  C1a C     0.6414   -1.2966
BOND        23
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    2   3 1 #Up


entry: C00911
name: --- - Ribonucleoside
formula: C5H9O4R
kcf:
ATOM        10
            1   C1y C    -0.4793    0.1828
            2   C1y C    -0.2345   -0.5897
            3   O2x O     0.1724    0.6517
            4   C1b C    -1.2448    0.4379
            5   C1y C     0.5793   -0.5897
            6   O1a O    -0.7103   -1.2414
            7   C1y C     0.8276    0.1828
            8   O1a O    -1.4103    1.2241
            9   O1a O     1.0552   -1.2414
            10  R   R     1.4483    0.9897
BOND        10
            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 #Down
            9     7  10 1 #Up
            10    5   7 1


entry: C00912
name: --- - alpha-D-Glucan
formula: (C6H10O5)n
kcf:
ATOM        13
            1   C1y C    -0.7552    0.4793
            2   O2x O    -0.0414    0.8931
            3   C1x C    -0.7552   -0.3586
            4   C1b C    -1.4724    0.8931
            5   C1y C     0.6793    0.4793
            6   C1y C    -0.0414   -0.7793
            7   Z   *    -2.7379   -1.3552
            8   O1a O    -1.4724    1.7138
            9   C1y C     0.6793   -0.3586
            10  O1a O     1.3931    0.8931
            11  O1a O    -0.0448   -1.6035
            12  O1a O     1.3966   -0.7655
            13  Z   *     2.8966    0.8931
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1


entry: C00913
name: --- - 3-Methyladenine
formula: C6H7N5
kcf:
ATOM        11
            1   C8y C     0.2552    0.4069
            2   C8y C     0.2552   -0.4069
            3   C8y C    -0.4483    0.8241
            4   N5x N     1.0448    0.6655
            5   N4y N    -0.4483   -0.8276
            6   N5x N     1.0448   -0.6655
            7   N5x N    -1.1655    0.4069
            8   N1a N    -0.4483    1.6517
            9   C8x C     1.5310    0.0034
            10  C8x C    -1.1655   -0.4069
            11  C1a C    -0.4483   -1.6552
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6   9 1
            12    7  10 2


entry: C00915
name: --- - Benzyl viologen
formula: C24H22N2
kcf:
ATOM        26
            1   C8y C    -0.3724    0.0000
            2   C8y C     0.3724    0.0034
            3   C8x C    -0.7483   -0.6586
            4   C8x C    -0.7448    0.6552
            5   C8x C     0.7724    0.6793
            6   C8x C     0.7586   -0.6483
            7   C8x C    -1.5000   -0.6621
            8   C8x C    -1.5069    0.6483
            9   C8x C     1.5103    0.6690
            10  C8x C     1.5103   -0.6448
            11  N5y N    -1.8828   -0.0103 #+
            12  N5y N     1.8862    0.0138 #+
            13  C1b C    -2.6345   -0.0138
            14  C1b C     2.6345    0.0138
            15  C8y C    -3.0138    0.6345
            16  C8y C     3.0103   -0.6379
            17  C8x C    -2.6448    1.2862
            18  C8x C    -3.7586    0.6276
            19  C8x C     2.6345   -1.2897
            20  C8x C     3.7552   -0.6379
            21  C8x C    -3.0172    1.9345
            22  C8x C    -4.1414    1.2724
            23  C8x C     3.0035   -1.9414
            24  C8x C     4.1345   -1.2862
            25  C8x C    -3.7724    1.9276
            26  C8x C     3.7586   -1.9379
BOND        29
            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 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
            20   17  21 2
            21   18  22 1
            22   19  23 2
            23   20  24 1
            24   21  25 1
            25   23  26 1
            26    8  11 1
            27   10  12 1
            28   22  25 2
            29   24  26 2


entry: C00916
name: --- - Cephalosporin C
formula: C16H21N3O8S
kcf:
ATOM        28
            1   N1y N    24.5061  -16.8245
            2   C1y C    24.5061  -15.4511
            3   C2y C    25.6905  -17.5363
            4   C5x C    23.1328  -16.8245
            5   C1y C    23.1328  -15.4511
            6   S2x S    25.6905  -14.7646
            7   C2y C    26.8936  -16.8370
            8   C6a C    25.6779  -18.9095
            9   O5x O    22.1628  -17.7882
            10  N1b N    20.9972  -14.8778
            11  C1x C    26.8936  -15.4511
            12  C1b C    28.0780  -17.5175
            13  O6a O    24.4873  -19.5774
            14  O6a O    26.8622  -19.5963
            15  C5a C    19.8131  -14.1975
            16  O7a O    29.2686  -16.8307
            17  C1b C    18.6287  -14.8778
            18  O5a O    19.8131  -12.8242
            19  C7a C    30.4529  -17.5175
            20  C1b C    17.4381  -14.1975
            21  C1a C    31.6373  -16.8307
            22  O7a O    30.4593  -18.8843
            23  C1b C    16.2538  -14.8778
            24  C1c C    15.0694  -14.1975
            25  C6a C    13.8788  -14.8778
            26  N1a N    15.0694  -12.8242
            27  O6a O    12.6945  -14.1913
            28  O6a O    13.8851  -16.2513
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28    4   5 1
            29    7  11 1


entry: C00918
name: --- - Chloramphenicol
formula: C11H12Cl2N2O5
kcf:
ATOM        20
            1   C8y C    18.6213  -15.5458
            2   C1c C    18.6213  -16.9451
            3   C8x C    17.4144  -14.8334
            4   C8x C    19.8472  -14.8334
            5   C1c C    19.8281  -17.6448
            6   O1a O    17.4081  -17.6385
            7   C8x C    17.4144  -13.4211
            8   C8x C    19.8472  -13.4211
            9   N1b N    21.0349  -16.9516
            10  C1b C    19.8216  -19.0441
            11  C8y C    18.6213  -12.7278
            12  C5a C    22.2415  -17.6513
            13  O1a O    18.6084  -19.7373
            14  N2b N    18.6213  -11.3285 #+
            15  C1c C    23.4548  -16.9579
            16  O5a O    22.2415  -19.0506
            17  O3a O    17.4144  -10.6288
            18  O0  O    19.8216  -10.6160 #-
            19  X   Cl   24.6615  -17.6577
            20  X   Cl   23.4612  -15.5586
BOND        20
            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 2
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20    8  11 1


entry: C00919
name: --- - Choline sulfate
formula: C5H13NO4S
kcf:
ATOM        11
            1   C1b C    22.9407  -16.8746
            2   N1d N    24.2912  -16.8746 #+
            3   C1b C    22.2655  -15.7045
            4   C1a C    25.2524  -18.4003
            5   C1a C    25.1824  -15.3545
            6   C1a C    26.0432  -16.8978
            7   O2a O    20.9093  -15.7045
            8   S4a S    19.5529  -15.7103
            9   O3c O    19.5413  -14.2841
            10  O3c O    18.2084  -15.7045
            11  O0  O    19.5529  -17.0607 #-
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     7   8 1
            8     8   9 2
            9     8  10 2
            10    8  11 1


entry: C00920
name: --- - CoA-glutathione - Coenzyme A-glutathione mixed disulfide
formula: C31H51N10O22P3S2
kcf:
ATOM        68
            1   C6a C    23.8737  -28.9990
            2   C1c C    24.9861  -29.6499
            3   O6a O    23.8908  -27.8456
            4   C1b C    26.1004  -29.0163
            5   N1a N    24.9756  -31.0042
            6   C1b C    27.2049  -29.6671
            7   C5a C    28.3273  -29.0336
            8   N1b N    29.4317  -29.6844
            9   O5a O    28.3362  -27.8802
            10  C1c C    30.8329  -29.0531
            11  C5a C    31.9372  -29.7039
            12  C1b C    30.7915  -27.5269
            13  N1b N    33.2706  -28.7718
            14  O5a O    31.9267  -31.0582
            15  C1b C    34.5221  -29.8128
            16  C6a C    35.6358  -29.2489
            17  O6a O    35.6452  -28.0341
            18  O6a O    36.7484  -29.9082
            19  O6a O    22.6495  -29.6891
            20  N4y N    23.2118  -16.8513
            21  C1y C    22.2600  -19.1562
            22  C8y C    20.9681  -16.8513
            23  C8x C    23.2118  -15.5502
            24  O2x O    21.2007  -18.3890
            25  C1y C    21.8679  -20.3573
            26  C8y C    20.9681  -15.5502
            27  N5x N    19.8422  -17.5102
            28  N5x N    22.0859  -14.8996
            29  C1y C    20.1498  -19.1313
            30  C1y C    20.5584  -20.3573
            31  O1a O    22.6268  -21.3998
            32  C8y C    19.8422  -14.9078
            33  C8x C    18.7245  -16.8513
            34  C1b C    18.9486  -18.7558
            35  O2b O    19.8995  -21.2831
            36  N5x N    18.7245  -15.5502
            37  N1a N    19.8337  -13.8324
            38  O2b O    17.1190  -19.7988
            39  P1b P    18.5316  -21.2748
            40  P1b P    15.0673  -19.8240
            41  O1c O    18.5620  -19.9791
            42  O1c O    17.2805  -21.3082
            43  O3b O    18.5231  -22.5676
            44  O2c O    15.0673  -22.5431
            45  O1c O    15.0841  -18.3137
            46  O3b O    13.7828  -19.7988
            47  P1b P    15.0756  -25.1622
            48  O2b O    16.4185  -25.1370
            49  O1c O    15.0589  -26.6801
            50  O3b O    13.7828  -25.1370
            51  C1b C    17.5278  -24.4948
            52  C1d C    18.6371  -25.1370
            53  C1c C    19.7466  -24.4948
            54  C1a C    18.6204  -26.3493
            55  C1a C    18.6121  -23.8807
            56  C5a C    20.8640  -25.1370
            57  O1a O    19.7466  -23.2801
            58  N1b N    21.9733  -24.4948
            59  O5a O    20.8640  -26.4913
            60  C1b C    23.0911  -25.1370
            61  C1b C    24.2004  -24.4948
            62  C5a C    25.3180  -25.1370
            63  N1b N    26.4273  -24.4948
            64  O5a O    25.3180  -26.4913
            65  C1b C    27.5366  -25.1370
            66  C1b C    28.6543  -24.4948
            67  S3a S    29.7635  -25.1370
            68  S3a S    29.7635  -26.5370
BOND        70
            1     2   1 1
            2     1   3 2
            3     2   4 1
            4     2   5 1 #Down
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18    1  19 1
            19   21  20 1 #Up
            20   20  22 1
            21   20  23 1
            22   21  24 1
            23   21  25 1
            24   22  26 2
            25   22  27 1
            26   23  28 2
            27   24  29 1
            28   25  30 1
            29   25  31 1 #Down
            30   26  32 1
            31   27  33 2
            32   29  34 1 #Up
            33   30  35 1 #Down
            34   32  36 2
            35   32  37 1
            36   34  38 1
            37   35  39 1
            38   38  40 1
            39   39  41 1
            40   39  42 1
            41   39  43 2
            42   40  44 1
            43   40  45 1
            44   40  46 2
            45   44  47 1
            46   47  48 1
            47   47  49 1
            48   47  50 2
            49   48  51 1
            50   51  52 1
            51   52  53 1
            52   52  54 1
            53   52  55 1
            54   53  56 1
            55   53  57 1
            56   56  58 1
            57   56  59 2
            58   58  60 1
            59   60  61 1
            60   61  62 1
            61   62  63 1
            62   62  64 2
            63   63  65 1
            64   65  66 1
            65   66  67 1
            66   26  28 1
            67   29  30 1
            68   33  36 1
            69   67  68 1
            70   12  68 1


entry: C00921
name: --- - Dihydropteroate - 7,8-Dihydropteroate
formula: C14H14N6O3
kcf:
ATOM        23
            1   C8y C    21.8288  -26.2793
            2   C8y C    21.8288  -27.6787
            3   N2x N    23.0437  -25.5668
            4   C8y C    20.6137  -25.5858
            5   N1x N    23.0500  -28.3783
            6   N5x N    20.6137  -28.3848
            7   C2y C    24.2651  -26.2665
            8   N4x N    19.4180  -26.2793
            9   O5x O    20.6137  -24.3386
            10  C1x C    24.2779  -27.6787
            11  C8y C    19.4180  -27.6787
            12  C1b C    25.4609  -25.5731
            13  N1a N    18.2155  -28.3593
            14  N1b N    26.6633  -26.2538
            15  C8y C    28.2526  -26.2473
            16  C8x C    28.9461  -25.0325
            17  C8x C    28.9650  -27.4497
            18  C8x C    30.3519  -25.0197
            19  C8x C    30.3455  -27.4432
            20  C8y C    31.0389  -26.2284
            21  C6a C    32.4255  -26.2284
            22  O6a O    33.2520  -27.5700
            23  O6a O    33.1126  -25.1719
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23    7  10 1
            24    8  11 1
            25   19  20 1


entry: C00922
name: --- - Dimethylmaleate - Dimethylmaleic acid
formula: C6H8O4
kcf:
ATOM        10
            1   C2c C    17.6652   -7.9841
            2   C2c C    16.6914   -7.9875
            3   C6a C    18.0728   -8.6855
            4   C6a C    16.2906   -8.6924
            5   O6a O    17.6686   -9.3828
            6   O6a O    18.8846   -8.6786
            7   O6a O    15.4754   -8.6924
            8   O6a O    16.6983   -9.3897
            9   C1a C    16.2838   -7.2875
            10  C1a C    18.0669   -7.2849
BOND        9
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     3   6 2
            5     4   7 1
            6     4   8 2
            7     2   9 1
            8     1   2 2
            9     1  10 1


entry: C00925
name: --- - Heparan sulfate - Heparitin sulfate - Heparin sulfate - Heparin monosulfate
formula: (C26H40N2O36S5)n
kcf:
ATOM        71
            1   C1y C    20.2618  -17.0967
            2   C1y C    21.3487  -17.7245
            3   C1y C    20.2618  -15.8477
            4   O2a O    18.7160  -18.0011
            5   C1y C    22.4221  -17.0967
            6   O2a O    21.3487  -18.9733
            7   O2x O    21.3487  -15.2268
            8   C1b C    19.1749  -15.2268
            9   C1y C    17.1701  -18.8856
            10  C1y C    22.4221  -15.8477
            11  N1b N    23.4422  -18.2572
            12  O1a O    18.0949  -15.8477
            13  C1y C    17.1701  -20.1344
            14  O2x O    16.0901  -18.2644
            15  O2a O    23.9678  -14.9635
            16  S4a S    25.2904  -18.2503
            17  C1y C    16.0901  -20.7622
            18  O2a O    18.5899  -21.6278
            19  C1y C    15.0031  -18.8856
            20  C1y C    25.5138  -14.0657
            21  O1d O    25.2836  -19.4992
            22  O3c O    25.2836  -17.0015
            23  O3c O    26.5458  -18.2503
            24  C1y C    15.0031  -20.1344
            25  O1a O    16.0901  -22.0110
            26  C6a C    13.9231  -18.2644
            27  C1y C    25.5138  -12.8169
            28  C1y C    26.6004  -14.6935
            29  O1a O    13.9163  -20.7554
            30  O6a O    12.8429  -18.8856
            31  O6a O    13.9231  -17.0156
            32  O2x O    26.6004  -12.1957
            33  C6a C    24.4336  -12.1957
            34  C1y C    27.6807  -14.0657
            35  O1a O    26.6004  -15.9491
            36  Z   *    11.2365  -20.7418
            37  C1y C    27.6807  -12.8169
            38  O6a O    23.3469  -12.8169
            39  O6a O    24.4336  -10.9469
            40  O2a O    30.0259  -15.4259
            41  O2a O    29.2333  -11.9189
            42  C1y C    30.7724  -11.0280
            43  C1y C    30.7724   -9.7790
            44  C1y C    31.8591  -11.6558
            45  O2x O    31.8591   -9.1581
            46  C1b C    29.6924   -9.1581
            47  C1y C    32.9394  -11.0280
            48  O1a O    31.8591  -12.9113
            49  C1x C    32.9394   -9.7790
            50  O2a O    28.4368   -9.1445
            51  N1b N    34.8850  -11.9221
            52  Z   *    35.2682   -8.4425
            53  S4a S    27.1878   -9.1377
            54  C5a C    34.8917  -13.1776
            55  O1d O    27.1812  -10.3867
            56  O3c O    27.1812   -7.8889
            57  O3c O    25.9390   -9.1310
            58  C1a C    35.9719  -13.7988
            59  O5a O    33.8050  -13.7988
            60  S4a S    18.5899  -22.9595
            61  O3c O    18.5899  -24.2912
            62  O3c O    19.9464  -22.9590
            63  O1d O    17.2834  -22.9599
            64  S4a S    21.3487  -20.3050
            65  O3c O    21.3487  -21.6368
            66  O3c O    22.6766  -20.3050
            67  O1d O    20.0133  -20.3049
            68  S4a S    30.0259  -16.7577
            69  O3c O    30.0259  -18.0894
            70  O3c O    31.3324  -16.7582
            71  O1d O    28.6697  -16.7571
BOND        74
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   11  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   20  15 1 #Down
            20   16  21 1
            21   16  22 2
            22   16  23 2
            23   17  24 1
            24   17  25 1 #Up
            25   19  26 1 #Down
            26   20  27 1
            27   20  28 1
            28   24  29 1 #Down
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   27  33 1 #Up
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   32  37 1
            37   33  38 1
            38   33  39 2
            39   34  40 1 #Down
            40   37  41 1 #Up
            41   42  41 1 #Down
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   43  46 1 #Up
            46   44  47 1
            47   44  48 1 #Up
            48   45  49 1
            49   46  50 1
            50   47  51 1 #Down
            51   49  52 1
            52   50  53 1
            53   51  54 1
            54   53  55 1
            55   53  56 2
            56   53  57 2
            57   54  58 1
            58   54  59 2
            59    7  10 1
            60   19  24 1
            61   34  37 1
            62   47  49 1
            63   18  60 1
            64   60  61 2
            65   60  62 2
            66   60  63 1
            67    6  64 1
            68   64  65 2
            69   64  66 2
            70   64  67 1
            71   40  68 1
            72   68  69 2
            73   68  70 2
            74   68  71 1


entry: C00927
name: --- - Isonocardicin A
formula: C23H24N4O9
kcf:
ATOM        36
            1   C1y C    40.2602  -16.0400
            2   C5x C    40.2616  -17.4344
            3   N1y N    41.5817  -17.4256
            4   C1x C    41.6431  -16.0351
            5   O5x O    39.2805  -18.4281
            6   N1b N    39.5581  -14.8242
            7   C5a C    38.3524  -15.5356
            8   C2c C    37.1358  -14.8333
            9   C8y C    35.9194  -15.5356
            10  O5a O    38.3591  -16.9402
            11  N2b N    37.1358  -13.4290
            12  O1b O    35.9006  -12.7156
            13  C1c C    42.8141  -18.1387
            14  C8y C    44.0272  -17.4384
            15  C8x C    45.2401  -18.1387
            16  C6a C    42.8135  -19.5391
            17  O6a O    41.5839  -20.2484
            18  O6a O    44.0099  -20.2307
            19  C8x C    46.4530  -17.4384
            20  C8y C    46.4530  -16.0378
            21  C8x C    45.2401  -15.3374
            22  C8x C    44.0272  -16.0378
            23  O1a O    47.6512  -15.3459
            24  C8x C    34.7064  -14.8353
            25  C8x C    33.4934  -15.5356
            26  C8y C    33.4934  -16.9362
            27  C8x C    34.7064  -17.6366
            28  C8x C    35.9194  -16.9362
            29  O2a O    32.2648  -17.6485
            30  C1b C    31.0518  -16.9482
            31  C1b C    29.8388  -17.6485
            32  C1c C    28.6259  -16.9482
            33  C6a C    27.4129  -17.6485
            34  N1a N    28.6259  -15.5476
            35  O6a O    26.1792  -16.9359
            36  O6a O    27.4128  -19.0488
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     2   5 2
            6     1   6 1 #Up
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    8  11 2
            12   11  12 1
            13    3  13 1
            14   13  14 1
            15   14  15 1
            16   13  16 1
            17   16  17 2
            18   16  18 1
            19   15  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   14  22 2
            24   20  23 1
            25    9  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30    9  28 1
            31   26  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   32  34 1 #Down
            37   33  35 1
            38   33  36 2


entry: C00928
name: --- - Mercaptoethanol - 2-Mercaptoethanol - Thioglycol
formula: C2H6OS
kcf:
ATOM        4
            1   C1b C    22.7253  -15.8223
            2   C1b C    21.5147  -16.5177
            3   O1a O    23.9426  -16.5177
            4   S1a S    20.2974  -15.8223
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1


entry: C00929
name: --- - Oligonucleotide
formula: C10H17O8PR2(C5H8O5PR)n
kcf:
ATOM        33
            1   C1y C     0.0448    0.4793
            2   C1y C     0.2724   -0.2345
            3   O2x O     0.6483    0.9138
            4   C1b C    -0.6655    0.7138
            5   C1x C     1.0241   -0.2345
            6   O2b O    -0.1690   -0.8379
            7   C1y C     1.2552    0.4793
            8   O2b O    -1.8448    1.4483
            9   P1b P    -0.1724   -1.5862
            10  R   R     1.9655    0.7138
            11  P1b P    -1.8483    2.1966
            12  O2b O    -0.1138   -2.3828
            13  O1c O    -0.9207   -1.5828
            14  O3b O     0.5759   -1.5862
            15  O2b O    -1.8483    2.9448
            16  O1c O    -2.5966    2.2000
            17  O3b O    -1.1035    2.1966
            18  C1b C     0.9276   -3.8828
            19  C1y C    -1.4069    3.5483
            20  C1y C     1.6379   -4.1172
            21  C1y C    -1.6310    4.2621
            22  C1x C    -0.6552    3.5483
            23  O2x O     2.2345   -3.6793
            24  C1y C     1.8655   -4.8310
            25  O2x O    -1.0310    4.6931
            26  C1b C    -2.3414    4.4897
            27  C1y C    -0.4241    4.2621
            28  C1y C     2.8483   -4.1172
            29  C1x C     2.6172   -4.8310
            30  O1a O     1.4207   -5.4345
            31  O1a O    -2.9035    4.0000
            32  R   R     0.2862    4.4897
            33  R   R     3.5586   -3.8828
BOND        35
            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     6   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   19  15 1 #Down
            19   20  18 1 #Up
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1 #Up
            33    5   7 1
            34   25  27 1
            35   28  29 1


entry: C00930
name: --- - Oligosaccharide
formula: (C12H20O11)n
kcf:
ATOM        25
            1   C1y C     0.8138    0.4138
            2   C1y C     0.8138    1.2448
            3   O2a O     0.1000    0.0034
            4   C1y C     1.5276   -0.0138
            5   O2x O     1.5276    1.6586
            6   C1b C     0.1034    1.6586
            7   C1y C    -0.6172   -0.4138
            8   C1y C     2.2552    0.4138
            9   O1a O     1.5276   -0.8379
            10  C1y C     2.2552    1.2448
            11  O1a O     0.1034    2.4828
            12  O2x O    -1.3414    0.0000
            13  C1y C    -0.6172   -1.2517
            14  O1a O     2.9690    0.0000
            15  O1a O     2.9655    1.6621
            16  C1y C    -2.0586   -0.4138
            17  C1y C    -1.3414   -1.6690
            18  O1a O     0.1000   -1.6586
            19  Z   *     4.1897    1.6621
            20  C1y C    -2.0586   -1.2517
            21  C1b C    -2.7690    0.0000
            22  O1a O    -1.3448   -2.4966
            23  O1a O    -2.7690   -1.6586
            24  O1a O    -2.7690    0.8241
            25  Z   *    -3.9483   -1.6483
BOND        26
            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   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   20  23 1 #Down
            23   21  24 1
            24   23  25 1
            25    8  10 1
            26   17  20 1


entry: C00931
name: --- - Porphobilinogen
formula: C10H14N2O4
kcf:
ATOM        16
            1   C8y C    20.7226  -16.7701
            2   C8y C    22.0966  -16.7701
            3   C8y C    20.2958  -18.0752
            4   C1b C    19.8942  -15.4271
            5   C8x C    22.5046  -18.0816
            6   C1b C    22.9062  -15.6719
            7   N4x N    21.4064  -18.8721
            8   C1b C    19.3985  -18.9223
            9   C6a C    18.5640  -15.8036
            10  C1b C    24.2616  -15.8287
            11  N1a N    17.9708  -18.2205
            12  O6a O    17.7670  -14.6931
            13  O6a O    18.0117  -17.0461
            14  C6a C    25.0710  -14.7307
            15  O6a O    26.4265  -14.8812
            16  O6a O    24.5189  -13.4757
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 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   14  15 1
            15   14  16 2
            16    5   7 1


entry: C00933
name: --- - Sinapoylcholine - Sinapine
formula: C16H24NO5
kcf:
ATOM        22
            1   C8y C    36.9743  -17.6149
            2   C8x C    36.9743  -19.0187
            3   C8y C    38.1900  -19.7206
            4   C8y C    39.4058  -19.0187
            5   C8y C    39.4058  -17.6149
            6   C8x C    38.1900  -16.9130
            7   O2a O    40.6402  -16.9020
            8   C1a C    40.6402  -15.4982
            9   O1a O    40.6402  -19.7316
            10  O2a O    38.1900  -21.1242
            11  C1a C    36.9574  -21.8359
            12  C2b C    35.7586  -16.9130
            13  C2b C    34.5598  -17.6053
            14  C7a C    33.3692  -16.9179
            15  O7a O    32.1748  -17.6078
            16  O7a O    33.3690  -15.5094
            17  C1b C    30.9820  -16.9192
            18  C1b C    29.7887  -17.6085
            19  N1d N    28.5954  -16.9195 #+
            20  C1a C    27.4006  -17.6098
            21  C1a C    28.5954  -15.5195
            22  C1a C    28.9578  -18.2718
BOND        22
            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     4   9 1
            10    3  10 1
            11   10  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 1
            22   19  22 1


entry: C00935
name: --- - UDP-L-arabinose
formula: C14H22N2O16P2
kcf:
ATOM        34
            1   C1y C    28.3757  -18.1730
            2   N4y N    29.5830  -16.0968
            3   O2x O    27.2518  -17.3570
            4   C1y C    27.9677  -19.4539
            5   C8y C    28.4027  -15.3873
            6   C8x C    30.7822  -15.3873
            7   C1y C    26.1657  -18.1479
            8   C1y C    26.6053  -19.4539
            9   O1a O    28.7776  -20.5589
            10  N4x N    28.4027  -14.0061
            11  O5x O    27.3561  -15.9955
            12  C8x C    30.7822  -14.0061
            13  C1b C    24.8661  -17.7337
            14  O1a O    25.8078  -20.5589
            15  C8y C    29.5892  -13.3281
            16  O2b O    24.5710  -16.3964
            17  O5x O    29.5830  -12.2394
            18  P1b P    23.2023  -16.3964
            19  O2c O    21.8399  -16.3964
            20  O1c O    23.1387  -14.8875
            21  O3b O    23.2023  -17.7586
            22  P1b P    20.4712  -16.3964
            23  O2b O    19.0711  -16.4089
            24  O1c O    20.4712  -14.8875
            25  O3b O    20.4712  -17.7586
            26  C1y C    17.7401  -16.3900
            27  C1y C    17.0557  -17.5829
            28  O2x O    17.0621  -15.1909
            29  C1y C    15.6934  -17.5891
            30  O1a O    17.7401  -18.7633
            31  C1x C    15.6745  -15.2034
            32  C1y C    14.9903  -16.4025
            33  O1a O    14.9454  -18.8459
            34  O1a O    13.6278  -16.4089
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   32  34 1 #Up
            34    7   8 1
            35   12  15 1
            36   31  32 1


entry: C00936
name: --- - alpha-D-Mannose
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C    -0.5448    0.5276
            2   C1y C    -0.5448   -0.3000
            3   O2x O     0.1690    0.9448
            4   C1b C    -1.2586    0.9448
            5   C1y C     0.1690   -0.7172
            6   O1a O    -1.2586   -0.7172
            7   C1y C     0.8897    0.5276
            8   O1a O    -1.8897    0.4034
            9   C1y C     0.8897   -0.3000
            10  O1a O     0.1724   -1.5448
            11  O1a O     1.6069    0.9448
            12  O1a O     1.6069   -0.7172
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 #Down
            11    9  12 1 #Up
            12    7   9 1


entry: C00937
name: --- - (R)-Lactaldehyde - D-Lactaldehyde - D-2-Hydroxypropionaldehyde
formula: C3H6O2
kcf:
ATOM        5
            1   C1c C    22.1653  -16.3883
            2   C4a C    23.3328  -15.7149
            3   C1a C    21.0039  -15.7149
            4   O1a O    22.1653  -17.9575
            5   O4a O    23.3328  -14.3745
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2


entry: C00938
name: --- - 1,3-beta-D-Xylan
formula: (C5H8O5)n
kcf:
ATOM        12
            1   C1y C    -0.4138   -0.3655
            2   C1y C     0.3207    0.0621
            3   C1y C    -1.1345    0.0621
            4   O1a O    -0.4172   -1.1966
            5   C1y C     0.3207    0.9034
            6   O1a O     1.0379   -0.3552
            7   C1x C    -1.1345    0.9034
            8   O1a O    -1.7655   -0.3448
            9   Z   *    -1.6931   -2.4138
            10  O2x O    -0.4138    1.3207
            11  O1a O     1.0379    1.3241
            12  Z   *     2.7793    1.3069
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11   11  12 1
            12    7  10 1


entry: C00939
name: --- - 2-Aminoadenosine
formula: C10H14N6O4
kcf:
ATOM        20
            1   C8y C    23.1323  -15.2921
            2   N4y N    24.4132  -15.6986
            3   C8y C    23.1323  -13.9373
            4   N5x N    21.9560  -15.9758
            5   C1y C    23.5449  -18.1128
            6   C8x C    25.2016  -14.6209
            7   N5x N    24.4195  -13.5247
            8   C8y C    21.9560  -13.2659
            9   C8y C    20.7919  -15.2921
            10  O2x O    22.4549  -17.3307
            11  C1y C    23.1323  -19.3939
            12  N5x N    20.7919  -13.9373
            13  N1a N    21.9498  -11.9296
            14  N1a N    19.6342  -15.9572
            15  C1y C    21.3770  -18.1128
            16  C1y C    21.7835  -19.3939
            17  O1a O    23.9206  -20.4778
            18  C1b C    20.1084  -17.6941
            19  O1a O    20.9952  -20.4716
            20  O1a O    19.1045  -18.5871
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   15  18 1 #Up
            18   16  19 1 #Down
            19   18  20 1
            20    6   7 2
            21    9  12 1
            22   15  16 1


entry: C00940
name: --- - 2-Oxoglutaramate - 2-Oxoglutaramic acid
formula: C5H7NO4
kcf:
ATOM        10
            1   C5a C    21.0736  -17.2978
            2   C1b C    22.2242  -16.5008
            3   C6a C    21.1957  -18.6928
            4   O5a O    19.8072  -16.7064
            5   C1b C    22.1021  -15.1058
            6   O6a O    20.0451  -19.4965
            7   O6a O    22.4686  -19.4307
            8   C5a C    23.2464  -14.3021
            9   N1a N    24.5128  -15.0400
            10  O5a O    22.9906  -12.9836
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C00941
name: --- - 3',5'-Cyclic CMP - Cytidine 3',5'-cyclic monophosphate
formula: C9H12N3O7P
kcf:
ATOM        20
            1   C1y C     0.2069    0.2138
            2   N4y N     0.9931    0.4690
            3   C1y C    -0.0414   -0.5276
            4   O2x O    -0.4586    0.7103
            5   C8y C     1.6138   -0.0828
            6   C8x C     1.1655    1.2793
            7   C1y C    -0.8552   -0.5276
            8   O1a O     0.3448   -1.2000
            9   C1y C    -1.1103    0.2448
            10  N5x N     2.4035    0.1793
            11  O5x O     1.4483   -0.8897
            12  C8x C     1.9483    1.5414
            13  O2x O    -1.4414   -1.1103
            14  C1x C    -1.8966    0.5000
            15  C8y C     2.5724    0.9897
            16  P1b P    -2.3379   -0.8586
            17  O2x O    -2.5103   -0.0517
            18  N1a N     3.3586    1.2448
            19  O1c O    -2.3448   -1.6828
            20  O3b O    -3.0586   -0.4414
BOND        22
            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 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Down
            13    9  14 1 #Up
            14   10  15 2
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20    7   9 1
            21   12  15 1
            22   16  17 1


entry: C00942
formula: C10H12N5O7P
name:
--- 
- 3',5'-Cyclic GMP
- Guanosine 3',5'-cyclic monophosphate
- Guanosine 3',5'-cyclic phosphate
- Cyclic GMP
- cGMP

kcf:
ATOM        23
            1   C8y C     1.1931    0.2379
            2   N4y N     0.5655    0.6724
            3   C8y C     1.9207    0.7724
            4   N5x N     1.2724   -0.6000
            5   C1y C    -0.1966    0.4276
            6   C8x C     0.8448    1.4966
            7   N5x N     1.7000    1.4931
            8   C8y C     2.6621    0.4448
            9   C8y C     2.0552   -0.9483
            10  C1y C    -0.4483   -0.3103
            11  O2x O    -0.8655    0.9276
            12  N4x N     2.7552   -0.4310
            13  O5x O     3.3138    0.9310
            14  N1a N     2.1483   -1.8172
            15  C1y C    -1.2621   -0.3103
            16  O1a O    -0.0621   -0.9828
            17  C1y C    -1.5172    0.4621
            18  O2x O    -1.8483   -0.8931
            19  C1x C    -2.3034    0.7172
            20  P1b P    -2.7448   -0.6414
            21  O2x O    -2.9172    0.1655
            22  O1c O    -2.7517   -1.4655
            23  O3b O    -3.5172   -0.3517
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Down
            16   11  17 1
            17   15  18 1 #Down
            18   17  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23    6   7 2
            24    9  12 1
            25   15  17 1
            26   20  21 1


entry: C00943
name: --- - 3',5'-Cyclic IMP - Inosine 3',5'-cyclic monophosphate
formula: C10H11N4O7P
kcf:
ATOM        22
            1   N4y N     0.6586    0.5828
            2   C1y C    -0.1000    0.3379
            3   C8y C     1.2897    0.1483
            4   C8x C     0.9414    1.4069
            5   C1y C    -0.3517   -0.4000
            6   O2x O    -0.7724    0.8414
            7   C8y C     2.0172    0.6828
            8   N5x N     1.3690   -0.6897
            9   N5x N     1.7966    1.4034
            10  C1y C    -1.1690   -0.4000
            11  O1a O     0.0345   -1.0724
            12  C1y C    -1.4207    0.3724
            13  C8y C     2.7552    0.3586
            14  C8x C     2.1483   -1.0379
            15  O2x O    -1.7517   -0.9793
            16  C1x C    -2.2069    0.6310
            17  N4x N     2.8517   -0.5172
            18  O5x O     3.4069    0.8448
            19  P1b P    -2.6483   -0.7276
            20  O2x O    -2.8207    0.0793
            21  O1c O    -2.6552   -1.5552
            22  O3b O    -3.3690   -0.3138
BOND        25
            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 1
            17   13  18 2
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 2
            22    7   9 1
            23   10  12 1
            24   14  17 1
            25   19  20 1


entry: C00944
name: --- - 3-Dehydroquinate - 5-Dehydroquinate - 3-Dehydroquinic acid - 5-Dehydroquinic acid
formula: C7H10O6
kcf:
ATOM        13
            1   C1z C    22.7778  -17.0108
            2   C6a C    24.0782  -17.4380
            3   C1x C    21.5779  -17.7144
            4   C1x C    22.7778  -15.6352
            5   O1a O    22.7339  -18.8148
            6   O6a O    24.9147  -18.9161
            7   O6a O    25.0896  -16.5210
            8   C1y C    20.3969  -17.0172
            9   C5x C    21.5717  -14.9566
            10  C1y C    20.3969  -15.6352
            11  O1a O    19.2096  -17.8293
            12  O5x O    21.5717  -13.8671
            13  O1a O    19.2096  -14.9504
BOND        13
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 2
            12   10  13 1 #Down
            13    9  10 1


entry: C00946
name: --- - Adenosine 2'-phosphate - 2'-Adenylic acid - Adenosine-2'-monophosphate - AMP 2'-phosphate
formula: C10H14N5O7P
kcf:
ATOM        23
            1   C1y C     0.3621   -0.3448
            2   N4y N     0.8034    0.8000
            3   C1y C     0.2517   -1.0897
            4   O2x O    -0.2621    0.0759
            5   C8y C     0.0828    1.0138
            6   C8x C     1.2241    1.4172
            7   C1y C    -0.5931   -1.0897
            8   O2b O     0.6724   -1.9897
            9   C1y C    -0.8483   -0.3897
            10  C8y C     0.0690    1.7621
            11  N5x N    -0.5655    0.6207
            12  N5x N     0.7759    2.0035
            13  O1a O    -1.0621   -1.7793
            14  P1b P     1.4207   -1.9862
            15  C1b C    -1.5724   -0.1897
            16  C8y C    -0.5931    2.1310
            17  C8x C    -1.2483    1.0069
            18  O1c O     2.1724   -1.9862
            19  O1c O     1.4207   -1.2379
            20  O3b O     1.4207   -2.7379
            21  O1a O    -2.1069   -0.7103
            22  N5x N    -1.2414    1.7414
            23  N1a N    -0.5828    2.9621
BOND        25
            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   14  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23    7   9 1
            24   10  12 1
            25   17  22 1


entry: C00950
name: --- - Dithioerythritol - erythro-1,4-Dimercapto-2,3-butanediol - DTE
formula: C4H10O2S2
kcf:
ATOM        8
            1   C1c C    21.5581  -15.8531
            2   C1c C    22.6819  -16.5048
            3   C1b C    21.5581  -14.5498
            4   O1a O    20.1872  -16.5425
            5   C1b C    22.6819  -17.8022
            6   O1a O    24.1348  -15.6797
            7   S1a S    20.4280  -13.9042
            8   S1a S    23.8059  -18.4537
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1


entry: C00951
name: --- - Estradiol-17beta - beta-Estradiol - Estradiol
formula: C18H24O2
kcf:
ATOM        20
            1   C8x C    26.6014  -16.3118
            2   C8y C    26.6014  -17.7120
            3   C8x C    27.8140  -18.4121
            4   C8y C    29.0266  -17.7120
            5   C8y C    29.0266  -16.3118
            6   C8x C    27.8140  -15.6118
            7   C1x C    30.2391  -18.4121
            8   C1x C    31.4517  -17.7120
            9   C1y C    31.4517  -16.3118
            10  C1y C    30.2391  -15.6118
            11  C1y C    32.6643  -15.6118
            12  C1z C    32.6643  -14.2116
            13  C1x C    31.4517  -13.5115
            14  C1x C    30.2391  -14.2116
            15  C1x C    33.9960  -16.0444
            16  C1x C    34.8190  -14.9117
            17  C1y C    33.9960  -13.7789
            18  O1a O    25.3889  -18.4121
            19  C1a C    32.6643  -12.8114
            20  O1a O    34.4274  -12.4513
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    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
            22   12  19 1 #Up
            23   17  20 1 #Up


entry: C00954
name: --- - Indole-3-acetate - Indole-3-acetic acid - Indoleacetate - Indoleacetic acid
formula: C10H9NO2
kcf:
ATOM        13
            1   C8y C    21.3827  -15.6347
            2   C8y C    21.3827  -14.2993
            3   C8y C    23.6954  -15.6347
            4   C8x C    20.2293  -16.3084
            5   N4x N    22.5421  -13.6254
            6   C8x C    20.2293  -13.6376
            7   C8x C    23.6954  -14.2993
            8   C1b C    24.6302  -16.5694
            9   C8x C    19.0821  -15.6347
            10  C8x C    19.0821  -14.2993
            11  C6a C    24.2843  -17.8443
            12  O6a O    23.0094  -18.1842
            13  O6a O    25.2950  -18.8429
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
            13    5   7 1
            14    9  10 1


entry: C00955
name: --- - Indole-3-ethanol - Tryptophol
formula: C10H11NO
kcf:
ATOM        12
            1   C8y C    20.4532  -16.5920
            2   C8y C    20.4532  -15.2659
            3   C8y C    22.7438  -16.5920
            4   C8x C    19.3019  -17.2610
            5   N4x N    21.5986  -14.5967
            6   C8x C    19.3019  -14.6087
            7   C8x C    22.7438  -15.2659
            8   C1b C    23.8350  -17.4117
            9   C8x C    18.1624  -16.5920
            10  C8x C    18.1624  -15.2659
            11  C1b C    25.0405  -16.9054
            12  O1a O    26.0834  -17.7012
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12    5   7 1
            13    9  10 1


entry: C00956
formula: C6H11NO4
name:
--- 
- L-2-Aminoadipate
- L-alpha-Aminoadipate
- L-alpha-Aminoadipic acid
- L-2-Aminoadipic acid
- L-2-Aminohexanedioate

kcf:
ATOM        11
            1   C1b C    20.9272  -17.6019
            2   C1c C    19.7164  -16.8999
            3   C1b C    22.1443  -16.8999
            4   C6a C    19.7164  -15.5025
            5   N1a N    18.5058  -17.6019
            6   C1b C    23.3551  -17.6019
            7   O6a O    20.9272  -14.8005
            8   O6a O    18.5058  -14.8005
            9   C6a C    24.5659  -16.8999
            10  O6a O    25.7767  -17.6085
            11  O6a O    24.5659  -15.6425
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2


entry: C00957
name: --- - Mercaptopyruvate - 3-Mercaptopyruvate
formula: C3H4O3S
kcf:
ATOM        7
            1   C5a C    22.1563  -15.7976
            2   C6a C    23.3656  -16.4988
            3   C1b C    20.9471  -16.4988
            4   O5a O    22.1563  -14.4020
            5   O6a O    23.3656  -18.1809
            6   O6a O    24.5812  -15.7976
            7   S1a S    19.7315  -15.7976
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C00958
formula: C11H21NO7PR2
name:
--- 
- Plasmenylcholine
- Choline plasmalogen
- 1-Alkenyl-2-acylglycerophosphocholine
- 2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphocholine

kcf:
ATOM        22
            1   C1c C    -1.4793    0.1207
            2   C1b C    -1.4724   -0.9414
            3   C1b C    -1.4724    1.1207
            4   O7a O    -2.3793    0.1034
            5   O2b O    -0.7034   -0.9414
            6   O2a O    -0.7034    1.1207
            7   C7a C    -3.1552    0.1034
            8   P1b P     0.0621   -0.9414
            9   C2b C    -0.3000    1.8138
            10  O7a O    -3.1586    0.8759
            11  R   R    -3.9241    0.1034
            12  O2b O     0.8379   -0.9414
            13  O1c O     0.0586   -1.7138
            14  O3b O     0.0655   -0.1759
            15  C2b C     0.5000    1.8138
            16  C1b C     1.5000   -0.5586
            17  R   R     0.9000    2.5069
            18  C1b C     2.1690   -0.9414
            19  N1d N     2.8379   -0.5586 #+
            20  C1a C     3.9310   -0.8759
            21  C1a C     2.8414    0.2483
            22  C1a C     3.0483   -1.3379
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
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 1


entry: C00959
name: --- - Prostaglandin B1
formula: C20H32O4
kcf:
ATOM        24
            1   C2y C    -2.2897    0.2966
            2   C2y C    -2.2897   -0.5241
            3   C5x C    -3.0862    0.5276
            4   C1b C    -1.6000    0.7241
            5   C1x C    -3.0690   -0.7897
            6   C2b C    -1.5690   -0.9241
            7   C1x C    -3.5517   -0.1345
            8   O5x O    -3.3517    1.3000
            9   C1b C    -0.8759    0.3241
            10  C2b C    -0.8586   -0.5069
            11  C1b C    -0.1655    0.7621
            12  C1c C    -0.1241   -0.9069
            13  C1b C     0.5655    0.3621
            14  C1b C     0.5897   -0.4724
            15  O1a O    -0.1034   -1.7172
            16  C1b C     1.2793    0.8103
            17  C1b C     1.3379   -0.8724
            18  C1b C     2.0241    0.4138
            19  C1b C     2.0517   -0.4034
            20  C6a C     2.7172    0.8414
            21  C1b C     2.7724   -0.8241
            22  O6a O     3.4345    0.4586
            23  O6a O     2.6897    1.6586
            24  C1a C     3.4655   -0.4000
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24    5   7 1


entry: C00960
name: --- - RNA 5'-phosphate
formula: C10H18O13P2R2(C5H8O6PR)n
kcf:
ATOM        40
            1   C1y C     0.4000    0.0966
            2   C1y C     0.6517   -0.6690
            3   O2x O     1.0414    0.5621
            4   C1b C     0.0138    0.9034
            5   C1y C     1.4621   -0.6690
            6   O2b O     0.0828   -1.7069
            7   C1y C     1.7000    0.0862
            8   O2b O    -0.7793    0.9034
            9   O1a O     1.9379   -1.3103
            10  P1b P     0.0828   -2.5035
            11  R   R     2.4621    0.3241
            12  P1b P    -2.0897    0.9034
            13  O2b O     1.6793   -2.5138
            14  O1c O     0.0828   -3.3034
            15  O3b O    -0.7103   -2.5035
            16  O2b O    -2.0897    1.6965
            17  O1c O    -2.0897    0.1034
            18  O3b O    -2.8931    0.9034
            19  C1b C     2.5759   -2.5138
            20  C1y C    -2.0897    2.4966
            21  C1y C     3.1207   -3.3103
            22  C1y C    -2.3414    3.2552
            23  C1y C    -1.2759    2.4966
            24  O2x O     3.7621   -2.8448
            25  C1y C     3.3690   -4.0759
            26  O2x O    -1.7000    3.7241
            27  C1b C    -2.7172    4.0310
            28  C1y C    -1.0414    3.2448
            29  O1a O    -0.8000    1.8552
            30  C1y C     4.4138   -3.3241
            31  C1y C     4.1862   -4.0759
            32  O1a O     2.8207   -4.9345
            33  O2b O    -3.5172    4.0310
            34  R   R    -0.2793    3.4862
            35  R   R     5.1862   -3.0793
            36  O1a O     4.6586   -4.7172
            37  P1b P    -4.3172    4.0345
            38  O1c O    -5.1103    4.0345
            39  O1c O    -4.3138    4.8310
            40  O3b O    -4.3172    3.2414
BOND        42
            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 #Down
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   20  16 1 #Down
            20   21  19 1 #Up
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Down
            32   27  33 1
            33   28  34 1 #Up
            34   30  35 1 #Up
            35   31  36 1 #Down
            36   33  37 1
            37   37  38 1
            38   37  39 1
            39   37  40 2
            40    5   7 1
            41   26  28 1
            42   30  31 1


entry: C00961
name: --- - Sterigmatocystin
formula: C18H12O6
kcf:
ATOM        24
            1   C8y C    22.6760  -16.5922
            2   C8y C    21.5328  -17.2769
            3   C8y C    23.8437  -17.2463
            4   O2x O    22.7554  -15.3327
            5   C8y C    21.5450  -18.6035
            6   C1y C    19.2279  -17.3014
            7   C8y C    23.8682  -18.5913
            8   C8y C    25.0054  -16.5555
            9   C8y C    23.8132  -14.5501
            10  O2x O    20.4018  -19.2882
            11  C8x C    22.7127  -19.2639
            12  C1y C    19.2401  -18.6280
            13  C2x C    16.9352  -17.3197
            14  O2a O    25.0236  -19.2395
            15  C8y C    24.9993  -15.2103
            16  O5x O    26.1608  -17.2096
            17  C8x C    23.8192  -13.2051
            18  O2x O    18.0969  -19.3067
            19  C2x C    16.9474  -18.6524
            20  C1a C    26.1731  -18.5670
            21  C8y C    26.1670  -14.5011
            22  C8x C    24.9442  -12.4836
            23  C8x C    26.1486  -13.1379
            24  O1a O    27.3287  -15.1493
BOND        28
            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     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   12  18 1
            18   13  19 2
            19   14  20 1
            20   15  21 1
            21   17  22 2
            22   21  23 2
            23   21  24 1
            24    7  11 2
            25    9  15 2
            26   10  12 1
            27   18  19 1
            28   22  23 1


entry: C00962
name: --- - beta-D-Galactose
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C    20.9196  -13.5286
            2   C1y C    20.9196  -14.9268
            3   O2x O    22.1255  -12.8238
            4   C1b C    19.7137  -12.8238
            5   C1y C    22.1255  -15.6317
            6   O1a O    19.7137  -15.6317
            7   C1y C    23.3431  -13.5286
            8   O1a O    18.6475  -13.7326
            9   C1y C    23.3431  -14.9268
            10  O1a O    22.1313  -17.0299
            11  O1a O    24.5548  -12.8238
            12  O1a O    24.5548  -15.6317
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1


entry: C00963
name: --- - beta-D-Glucoside
formula: C6H11O6R
kcf:
ATOM        13
            1   C1y C    -0.7172    0.4759
            2   O2x O     0.0034    0.8931
            3   C1y C    -0.7172   -0.3517
            4   C1b C    -1.4345    0.8931
            5   C1y C     0.7138    0.4759
            6   C1y C     0.0034   -0.7655
            7   O1a O    -1.4345   -0.7655
            8   O1a O    -2.1517    0.4828
            9   C1y C     0.7138   -0.3517
            10  O2a O     1.4345    0.8931
            11  O1a O     0.0034   -1.5931
            12  O1a O     1.4345   -0.7655
            13  R   R     2.1517    0.4759
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1


entry: C00964
name: --- - (-)-trans-Carveol
formula: C10H16O
kcf:
ATOM        11
            1   C1y C    21.5457  -17.2133
            2   C1x C    22.7694  -16.5021
            3   C1x C    20.3413  -16.5021
            4   C2c C    21.5457  -18.5399
            5   C1y C    22.7694  -15.0927
            6   C2x C    20.3413  -15.0927
            7   C1a C    20.3349  -19.2318
            8   C2a C    22.7502  -19.2383
            9   C2y C    21.5457  -14.3945
            10  O1a O    23.9739  -14.3945
            11  C1a C    21.5457  -13.2142
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1
            11    6   9 2


entry: C00965
formula: (C6H10O5)n
name:
--- 
- 1,3-beta-D-Glucan
- 1,3-beta-Glucan
- (1,3-beta-D-Glucosyl)n
- (1,3-beta-D-Glucosyl)n+1
- (1,3-beta-D-Glucosyl)n-1

kcf:
ATOM        13
            1   C1y C     0.0621   -0.5034
            2   C1y C    -0.6552   -0.0828
            3   C1y C     0.7862   -0.0828
            4   O1a O     0.0586   -1.3276
            5   C1y C    -0.6552    0.7517
            6   O1a O    -1.3414   -0.5276
            7   C1x C     0.7862    0.7517
            8   O1a O     1.4966   -0.4931
            9   Z   *    -1.2069   -2.2448
            10  O2x O     0.0621    1.1655
            11  C1b C    -1.3690    1.1655
            12  Z   *     2.0621    1.1897
            13  O1a O    -1.3690    1.9897
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1
            12   11  13 1
            13    7  10 1


entry: C00966
name: --- - 2-Dehydropantoate
formula: C6H10O4
kcf:
ATOM        10
            1   C1d C    22.1360  -16.8677
            2   C5a C    22.1360  -15.4707
            3   C1b C    22.1360  -18.2648
            4   C1a C    23.5394  -16.8677
            5   C1a C    20.7389  -16.8806
            6   C6a C    22.1360  -14.0673
            7   O5a O    23.5394  -15.4707
            8   O1a O    23.3527  -18.9600
            9   O6a O    23.3527  -13.3720
            10  O6a O    20.9256  -13.3720
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     6   9 1
            9     6  10 2


entry: C00968
name: --- - 3',5'-Cyclic dAMP
formula: C10H12N5O5P
kcf:
ATOM        21
            1   N4y N     0.6621    0.5345
            2   C8y C     1.2897    0.0966
            3   C1y C    -0.1000    0.2862
            4   C8x C     0.9448    1.3552
            5   C8y C     2.0172    0.6310
            6   N5x N     1.3690   -0.7414
            7   C1x C    -0.3517   -0.4517
            8   O2x O    -0.7690    0.7897
            9   N5x N     1.7966    1.3517
            10  C8y C     2.7586    0.3069
            11  C8x C     2.1517   -1.0862
            12  C1y C    -1.1655   -0.4517
            13  C1y C    -1.4207    0.3241
            14  N5x N     2.8517   -0.5690
            15  N1a N     3.4103    0.7931
            16  O2x O    -1.7517   -1.0310
            17  C1x C    -2.2034    0.5793
            18  P1b P    -2.6483   -0.7793
            19  O2x O    -2.8172    0.0276
            20  O1c O    -2.6552   -1.6035
            21  O3b O    -3.3690   -0.3655
BOND        24
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1 #Down
            16   13  17 1 #Up
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21    5   9 1
            22   11  14 1
            23   12  13 1
            24   18  19 1


entry: C00969
name: --- - 3-Hydroxypropanal
formula: C3H6O2
kcf:
ATOM        5
            1   C1b C    22.7143  -17.2210
            2   C1b C    21.4989  -16.5200
            3   C4a C    23.9233  -16.5200
            4   O1a O    20.2899  -17.2210
            5   O4a O    23.9170  -15.1182
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2


entry: C00971
name: --- - 4-Pyridoxolactone
formula: C8H7NO3
kcf:
ATOM        12
            1   C8y C    22.1174  -15.9534
            2   C8y C    23.2885  -16.6217
            3   C8y C    20.9587  -16.6217
            4   C7x C    22.1113  -14.6230
            5   C8x C    23.2885  -17.9705
            6   C1x C    24.4410  -15.9534
            7   C8y C    20.9587  -17.9705
            8   O1a O    19.8061  -15.9534
            9   O7x O    24.4349  -14.6538
            10  O7x O    21.2775  -13.8014
            11  N5x N    22.1174  -18.6509
            12  C1a C    19.8061  -18.6326
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     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    7  12 1
            12    6   9 1
            13    7  11 2


entry: C00972
name: --- - Aromatic oxo acid
formula: C2H3O3R
kcf:
ATOM        6
            1   C6a C     0.2069   -0.3586
            2   C1c C    -0.2069    0.3586
            3   O6a O    -0.2034   -1.0759
            4   O6a O     1.0345   -0.3552
            5   O1a O     0.2034    1.0724
            6   R   R    -1.0345    0.3586
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1


entry: C00973
name: --- - Cyclomaltodextrin
formula: C18H30O15(C6H10O5)n
kcf:
ATOM        44
            1   C1y C     2.4035    0.6448
            2   C1y C     1.6621    0.7897
            3   C1y C     2.8966    1.2138
            4   O2x O     2.9586   -0.4207
            5   O2x O     1.4138    1.4897
            6   C1b C     1.1759    0.2241
            7   C1y C     2.6483    1.9241
            8   O1a O     3.6345    1.0690
            9   C1y C     1.8621   -1.4931
            10  C1y C     1.9069    2.0655
            11  O1a O     0.5448    0.5517
            12  O1a O     3.1345    2.4897
            13  C1y C     1.8621   -2.2448
            14  O2x O     1.2103   -1.1241
            15  O2x O     0.4828    3.0310
            16  C1y C     1.2103   -2.6276
            17  O1a O     2.5103   -2.6207
            18  C1y C     0.5621   -1.4931
            19  C1y C    -1.1345    2.8690
            20  C1y C     0.5621   -2.2448
            21  O1a O     1.2103   -3.3759
            22  C1b C    -0.0828   -1.1241
            23  C1y C    -0.7724    2.2034
            24  C1y C    -1.8862    2.8897
            25  O2x O    -0.3483   -2.6655
            26  O1a O    -0.0828   -0.3759
            27  O2x O    -1.1586    1.5655
            28  C1b C    -0.0241    2.1862
            29  C1y C    -2.2759    2.2379
            30  O1a O    -2.2414    3.5448
            31  C1y C    -1.7690   -1.8414
            32  C1y C    -1.9138    1.5759
            33  O1a O     0.3379    1.5310
            34  O1a O    -3.0172    2.2517
            35  C1y C    -2.5035   -1.8379
            36  O2x O    -1.3655   -1.2034
            37  O2x O    -2.3724    0.7897
            38  C1y C    -2.8759   -1.1379
            39  O1a O    -2.9724   -2.6103
            40  C1y C    -1.7103   -0.5379
            41  C1y C    -2.5276   -0.5517
            42  O1a O    -3.6207   -1.1035
            43  C1b C    -1.3103    0.0897
            44  O1a O    -0.5621    0.0586
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  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   22  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Down
            37   35  38 1
            38   35  39 1 #Down
            39   36  40 1
            40   41  37 1 #Down
            41   38  42 1 #Up
            42   40  43 1 #Up
            43   43  44 1
            44    7  10 1
            45   18  20 1
            46   29  32 1
            47   38  41 1
            48   40  41 1


entry: C00974
name: --- - Dihydrokaempferol - Aromadendrin - (+)-Dihydrokaempferol - (+)-Aromadendrin
formula: C15H12O6
kcf:
ATOM        21
            1   C8y C    -1.0310   -0.6966
            2   C8y C    -1.0310    0.1207
            3   C5x C    -0.3103   -1.1069
            4   C8y C    -1.7483   -1.1069
            5   O2x O    -0.3103    0.5310
            6   C8x C    -1.7483    0.5310
            7   C1y C     0.4069   -0.6966
            8   O5x O    -0.3103   -1.9276
            9   C8x C    -2.4690   -0.6966
            10  O1a O    -1.7483   -1.9276
            11  C1y C     0.4069    0.1207
            12  C8y C    -2.4690    0.1207
            13  O1a O     1.1276   -1.1069
            14  C8y C     1.1276    0.5310
            15  O1a O    -3.1862    0.5310
            16  C8x C     1.1414    1.3724
            17  C8x C     1.8276    0.0966
            18  C8x C     1.8828    1.7586
            19  C8x C     2.5690    0.4966
            20  C8y C     2.5828    1.3241
            21  O1a O     3.2897    1.7241
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Up
            13   11  14 1 #Down
            14   12  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    7  11 1
            22    9  12 1
            23   19  20 1


entry: C00975
name: --- - Dihydroxyfumarate - Dihydroxyfumaric acid
formula: C4H4O6
kcf:
ATOM        10
            1   C2c C    21.4179  -16.1700
            2   C2c C    22.8221  -16.1700
            3   C6a C    20.7224  -14.9592
            4   O1a O    20.6524  -17.4508
            5   C6a C    23.5239  -17.3808
            6   O1a O    23.5239  -15.0292
            7   O6a O    21.4245  -13.8183
            8   O6a O    19.3185  -14.9592
            9   O6a O    22.7455  -18.6617
            10  O6a O    24.9215  -17.3808
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 1
            7     3   8 2
            8     5   9 1
            9     5  10 2


entry: C00976
name: --- - GDP-D-mannuronate - GDP-D-mannuronic acid
formula: C16H23N5O17P2
kcf:
ATOM        40
            1   N4y N    30.1103  -14.5301
            2   C8y C    28.8027  -14.1173
            3   C1y C    29.7539  -17.2454
            4   C8x C    30.9111  -13.4353
            5   C8y C    28.8027  -12.7408
            6   N5x N    27.6078  -14.8117
            7   O2x O    28.6278  -16.4320
            8   C1y C    29.3410  -18.5216
            9   N5x N    30.1103  -12.3155
            10  C8y C    27.6078  -12.0590
            11  C8y C    26.4315  -14.1173
            12  C1y C    27.5330  -17.2203
            13  C1y C    27.9710  -18.5216
            14  O1a O    30.1482  -19.6165
            15  N4x N    26.4315  -12.7408
            16  O5x O    27.6078  -10.9113
            17  N1a N    25.2492  -14.7930
            18  C1b C    26.2379  -16.8074
            19  O1a O    27.1952  -19.6290
            20  O2b O    25.0556  -17.4769
            21  P1b P    23.6916  -17.4769
            22  O2c O    22.3341  -17.4769
            23  O1c O    23.6529  -18.9544
            24  O3b O    23.6279  -15.9792
            25  P1b P    20.9701  -17.4769
            26  O2b O    19.6126  -17.4831
            27  O1c O    21.0015  -18.9470
            28  O3b O    20.9764  -15.9792
            29  C1y C    18.4364  -18.1651
            30  O2x O    17.2415  -17.4894
            31  C1y C    18.4364  -19.5414
            32  C1y C    16.0653  -18.1651
            33  C1y C    17.2415  -20.2421
            34  O1a O    19.6188  -20.2234
            35  C1y C    16.0653  -19.5414
            36  C6a C    14.8890  -17.4894
            37  O1a O    17.2415  -21.5997
            38  O1a O    14.8829  -20.2170
            39  O6a O    14.8890  -16.1256
            40  O6a O    13.7128  -18.1712
BOND        43
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   32  36 1 #Up
            36   33  37 1 #Up
            37   35  38 1 #Down
            38   36  39 1
            39   36  40 2
            40    5   9 1
            41   11  15 1
            42   12  13 1
            43   33  35 1


entry: C00977
name: --- - L-Tryptophanamide
formula: C11H13N3O
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   C1b 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  C1c C    -1.5586    0.2000
            11  C8x C     2.5621   -0.5552
            12  C5a C    -2.2448    0.6000
            13  N1a N    -1.5586   -0.5931
            14  N1a N    -2.9310    0.2000
            15  O5a 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 1
            10    8  11 2
            11   10  12 1
            12   10  13 1 #Down
            13   12  14 1
            14   12  15 2
            15    6   7 1
            16    9  11 1


entry: C00978
name: --- - N-Acetylserotonin - N-Acetyl-5-hydroxytryptamine
formula: C12H14N2O2
kcf:
ATOM        16
            1   C8y C    19.8128  -15.5281
            2   C8y C    19.8128  -16.8779
            3   C8y C    22.1504  -15.5281
            4   C8x C    18.6409  -14.8592
            5   N4x N    20.9786  -17.5528
            6   C8x C    18.6409  -17.5588
            7   C8x C    22.1504  -16.8779
            8   C1b C    23.2917  -14.8470
            9   C8y C    17.4874  -15.5281
            10  C8x C    17.4874  -16.8779
            11  C1b C    24.4573  -15.4973
            12  O1a O    16.3339  -14.8592
            13  N1b N    25.6748  -14.8101
            14  C5a C    26.8404  -15.4605
            15  C1a C    26.8589  -17.0780
            16  O5a O    27.9816  -14.7795
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 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16    5   7 1
            17    9  10 1


entry: C00979
name: --- - O-Acetyl-L-serine - O3-Acetyl-L-serine
formula: C5H9NO4
kcf:
ATOM        10
            1   C1c C    20.9381  -15.1184
            2   C1b C    22.1545  -15.8200
            3   C6a C    20.9381  -13.7218
            4   N1a N    19.7280  -15.8200
            5   O7a O    22.1545  -17.2231
            6   O6a O    19.7280  -13.0202
            7   O6a O    22.1545  -13.0202
            8   C7a C    23.3646  -17.9182
            9   C1a C    23.3646  -19.5314
            10  O7a O    24.5747  -17.2231
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C00980
name: --- - Polyvinyl alcohol - PVA
formula: (C2H4O)n
kcf:
ATOM        5
            1   C1b C     0.3241   -0.1000
            2   C1a C    -0.3966    0.3138
            3   O1a O     0.3241   -0.9276
            4   Z   *     1.3724    0.3138
            5   Z   *    -1.4103   -0.1000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1


entry: C00982
name: --- - Renilla luciferin
formula: C26H21N3O2
kcf:
ATOM        31
            1   C8y C    21.8397  -16.2050
            2   N4y N    20.6547  -15.5279
            3   C8y C    21.8221  -17.5650
            4   N5x N    23.0304  -15.5103
            5   C8x C    19.4755  -16.2225
            6   C8y C    20.6838  -14.1212
            7   N4x N    20.6664  -18.2598
            8   C1b C    23.0130  -18.2481
            9   C8y C    23.0246  -14.1386
            10  C8y C    19.4755  -17.5767
            11  O5x O    19.7323  -13.1346
            12  C8y C    24.1862  -17.5593
            13  C1b C    23.9526  -13.1871
            14  C8y C    18.2965  -18.2655
            15  C8x C    25.3712  -18.2422
            16  C8x C    24.1862  -16.1991
            17  C8y C    25.3478  -13.1871
            18  C8x C    18.2965  -19.6490
            19  C8x C    17.0999  -17.5767
            20  C8x C    26.5619  -17.5650
            21  C8x C    25.3595  -15.5103
            22  C8x C    26.0250  -14.3780
            23  C8x C    26.0483  -12.0198
            24  C8x C    17.0999  -20.3436
            25  C8x C    15.9149  -18.2655
            26  C8x C    26.5502  -16.1874
            27  C8x C    27.3909  -14.4014
            28  C8x C    27.4142  -12.0315
            29  C8y C    15.9149  -19.6490
            30  C8x C    28.0797  -13.2105
            31  O1a O    14.7299  -20.3262
BOND        35
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 2
            25   20  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   27  30 1
            30   29  31 1
            31    6   9 1
            32    7  10 1
            33   21  26 2
            34   25  29 1
            35   28  30 2


entry: C00984
name: --- - alpha-D-Galactose
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C    20.9184  -13.5275
            2   C1y C    20.9184  -14.9275
            3   O2x O    22.1259  -12.8275
            4   C1b C    19.7050  -12.8275
            5   C1y C    22.1259  -15.6275
            6   O1a O    19.7050  -15.6275
            7   C1y C    23.3450  -13.5275
            8   O1a O    18.6434  -13.7376
            9   C1y C    23.3450  -14.9275
            10  O1a O    22.1259  -17.0332
            11  O1a O    24.5525  -12.8275
            12  O1a O    24.5525  -15.6275
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1 #Down
            12    7   9 1


entry: C00985
name: --- - p-Mercuribenzoate - p-Mercuribanzoic acid
formula: C7H5HgO2
kcf:
ATOM        10
            1   C8y C    22.1200  -15.1162
            2   C6a C    22.1137  -13.8614
            3   C8x C    20.9108  -15.8072
            4   C8x C    23.3420  -15.8072
            5   O6a O    23.3229  -13.1702
            6   O6a O    20.9043  -13.1767
            7   C8x C    20.9108  -17.2148
            8   C8x C    23.3420  -17.2148
            9   C8y C    22.1200  -17.9314
            10  Z   Hg   22.1137  -19.5299
BOND        10
            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     7   9 2
            9     9  10 1
            10    8   9 1


entry: C00986
name: --- - 1,3-Diaminopropane - Trimethylenediamine - 1,3-Propanediamine - Propane-1,3-diamine
formula: C3H10N2
kcf:
ATOM        5
            1   C1b C    22.1200  -16.5229
            2   C1b C    20.9112  -15.8221
            3   C1b C    23.3288  -15.8221
            4   N1a N    19.6960  -16.5229
            5   N1a N    24.5440  -16.5229
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1


entry: C00988
name: --- - 2-Phosphoglycolate - Phosphoglycolic acid
formula: C2H5O6P
kcf:
ATOM        9
            1   P1b P    23.3419  -16.8995
            2   O2b O    21.9390  -16.8868
            3   O1c O    23.3227  -18.3404
            4   O1c O    23.2913  -15.3889
            5   O3b O    24.7900  -16.8553
            6   C1b C    20.7290  -16.1787
            7   C6a C    20.7355  -14.7823
            8   O6a O    21.9584  -14.0871
            9   O6a O    19.5256  -14.0744
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2


entry: C00989
name: --- - 4-Hydroxybutanoic acid - 4-Hydroxybutanoate - 4-Hydroxybutyric acid
formula: C4H8O3
kcf:
ATOM        7
            1   C1b C    21.4948  -16.5200
            2   C6a C    21.4948  -17.9169
            3   C1b C    22.7114  -15.8183
            4   O6a O    20.2846  -18.6184
            5   O6a O    22.7814  -18.6884
            6   C1b C    22.7114  -14.4216
            7   O1a O    23.9216  -13.7199
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1


entry: C00990
name: --- - 5-Aminopentanamide
formula: C5H12N2O
kcf:
ATOM        8
            1   C1b C    23.3800  -17.2593
            2   C1b C    22.1666  -16.5558
            3   C5a C    24.5868  -16.5558
            4   C1b C    20.9598  -17.2593
            5   N1a N    25.7938  -17.2593
            6   O5a O    24.5805  -15.2888
            7   C1b C    19.7529  -16.5558
            8   N1a N    18.5396  -17.2593
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1


entry: C00992
name: --- - Aquacob(III)alamin - Aquacobalamin
formula: C62H94CoN13O15P
kcf:
ATOM        92
            1   Z   Co    0.2621    1.4724 #3+
            2   N1y N    -0.3621    2.0655
            3   N1y N    -0.3621    0.8172
            4   N1y N     0.9069    2.0448
            5   N1y N     0.9000    0.8310
            6   N4y N     0.8931   -2.5207
            7   O1a O     2.3310    1.4724
            8   C1z C    -0.9310    1.9724
            9   C2y C    -0.2586    2.6345
            10  C1y C    -0.9310    0.9000
            11  C2y C    -0.2621    0.2448
            12  C2y C     0.7862    2.6172
            13  C2y C     1.4862    1.9897
            14  C2y C     0.7897    0.2621
            15  C2y C     1.4759    0.9103
            16  C8y C     1.4345   -2.6931
            17  C8x C     0.5586   -2.9862
            18  C1z C    -1.2000    2.4931
            19  C1a C    -1.5000    1.8172
            20  C1y C    -0.7793    2.9069
            21  C2y C     0.2655    2.8310
            22  C1y C    -1.2000    0.3793
            23  C1z C    -0.7793   -0.0241
            24  C2y C     0.2655    0.0414
            25  C1z C     1.2931    2.9069
            26  C1y C     1.7241    2.5207
            27  C2x C     1.7069    1.4483
            28  C1y C     1.3000   -0.0172
            29  C1z C     1.7276    0.3828
            30  C8y C     1.4379   -3.2655
            31  C8x C     1.9345   -2.4138
            32  N4y N     0.8931   -3.4483
            33  C1b C    -1.7793    2.5000
            34  C1a C    -1.3552    3.0586
            35  C1b C    -0.7690    3.4862
            36  C1a C     0.2621    3.4207
            37  C1b C    -1.8345    0.3828
            38  C1b C    -0.7828   -0.6069
            39  C1a C    -0.2207   -0.1759
            40  C1a C     0.2621   -0.5448
            41  C1b C     1.2897    3.4931
            42  C1a C     0.7241    3.0586
            43  C1b C     2.3069    2.5207
            44  C1b C     1.3586   -0.6000
            45  C1a C     2.2862    0.5310
            46  C1a C     1.9414   -0.1655
            47  C8x C     1.9345   -3.5552
            48  C8y C     2.4310   -2.6931
            49  C1y C    -1.1414   -4.9000
            50  C5a C    -2.0690    3.0000
            51  C1b C    -1.2690    3.7793
            52  C5a C    -2.0414   -0.1586
            53  C1b C    -1.2966   -0.9000
            54  C5a C     1.7897    3.7897
            55  C1b C     2.5931    3.0310
            56  C1b C     1.8862   -0.8379
            57  C8y C     2.4310   -3.2655
            58  C1a C     2.9241   -2.4138
            59  C1y C    -1.3138   -4.3483
            60  O2x O    -1.6379   -5.1759
            61  N1a N    -2.6448    3.0069
            62  O5a O    -1.7690    3.5000
            63  C5a C    -1.2621    4.3552
            64  N1a N    -2.6138   -0.2517
            65  O5a O    -1.6759   -0.6034
            66  C5a C    -1.2966   -1.4862
            67  N1a N     1.7897    4.3655
            68  O5a O     2.2966    3.5000
            69  C5a C     3.1759    3.0345
            70  C5a C     1.9448   -1.4172
            71  C1a C     2.9241   -3.5552
            72  C1y C    -1.8862   -4.3414
            73  O1a O    -0.9724   -3.8897
            74  C1y C    -2.0690   -4.8862
            75  N1a N    -1.7621    4.6586
            76  O5a O    -0.7552    4.6414
            77  N1b N    -1.8000   -1.7724
            78  O5a O    -0.7966   -1.7793
            79  N1a N     3.4655    3.5379
            80  O5a O     3.4724    2.5276
            81  N1a N     1.4690   -1.7517
            82  O5a O     2.4793   -1.6586
            83  O2b O    -2.2172   -3.8793
            84  C1b C    -2.6517   -5.0793
            85  C1b C    -1.8000   -2.3759
            86  P1b P    -2.8552   -3.5931
            87  O1a O    -2.7345   -5.4690
            88  C1c C    -2.3241   -2.6793
            89  O2b O    -2.3241   -3.2828
            90  O1c O    -3.3931   -3.2828
            91  O3b O    -3.2931   -4.0276
            92  C1a C    -2.8448   -2.3759
BOND        103
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 1
            8     2   9 2
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 2
            13    5  14 2
            14    5  15 1
            15    6  16 1
            16    6  17 2
            17    8  18 1
            18    8  19 1 #Down
            19    9  20 1
            20    9  21 1
            21   10  22 1
            22   11  23 1
            23   11  24 2
            24   12  25 1
            25   13  26 1
            26   13  27 1
            27   14  28 1
            28   15  29 1
            29   16  30 2
            30   16  31 1
            31   17  32 1
            32   18  33 1 #Up
            33   18  34 1 #Down
            34   20  35 1 #Down
            35   21  36 1
            36   22  37 1 #Up
            37   23  38 1 #Down
            38   23  39 1 #Up
            39   24  40 1
            40   25  41 1 #Up
            41   25  42 1 #Down
            42   26  43 1 #Down
            43   28  44 1 #Down
            44   29  45 1
            45   29  46 1
            46   30  47 1
            47   31  48 2
            48   32  49 1
            49   33  50 1
            50   35  51 1
            51   37  52 1
            52   38  53 1
            53   41  54 1
            54   43  55 1
            55   44  56 1
            56   47  57 2
            57   48  58 1
            58   49  59 1
            59   49  60 1 #Up
            60   50  61 1
            61   50  62 2
            62   51  63 1
            63   52  64 1
            64   52  65 2
            65   53  66 1
            66   54  67 1
            67   54  68 2
            68   55  69 1
            69   56  70 1
            70   57  71 1
            71   59  72 1
            72   59  73 1
            73   74  60 1 #Up
            74   63  75 1
            75   63  76 2
            76   66  77 1
            77   66  78 2
            78   69  79 1
            79   69  80 2
            80   70  81 1
            81   70  82 2
            82   72  83 1
            83   74  84 1
            84   77  85 1
            85   83  86 1
            86   84  87 1
            87   85  88 1
            88   86  89 1
            89   86  90 1
            90   86  91 2
            91   88  92 1
            92    8  10 1
            93   12  21 2
            94   14  24 1
            95   15  27 2
            96   18  20 1
            97   22  23 1
            98   25  26 1
            99   28  29 1
            100  30  32 1
            101  48  57 1
            102  72  74 1
            103  88  89 1


entry: C00993
name: --- - D-Alanyl-D-alanine
formula: C6H12N2O3
kcf:
ATOM        11
            1   C1c C     0.8655    0.1414
            2   C6a C     1.5069   -0.3586
            3   N1b N     0.2034   -0.2862
            4   C1a C     0.8552    0.9310
            5   O6a O     1.5069   -1.0931
            6   O6a O     2.1828    0.0793
            7   C5a C    -0.8276    0.1828
            8   C1c C    -1.5966   -0.0793
            9   O5a O    -0.8276    0.9793
            10  C1a C    -2.2690    0.3724
            11  N1a N    -1.6069   -0.8724
BOND        10
            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     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1 #Down


entry: C00994
name: --- - D-Prephenyllactate
formula: C13H14O8
kcf:
ATOM        21
            1   C1z C    20.9275  -13.7740
            2   C1b C    22.1220  -13.0676
            3   C2x C    22.1540  -14.4675
            4   C2x C    19.7138  -14.4675
            5   C6a C    19.7138  -13.0804
            6   C5a C    23.3356  -13.7548
            7   C2x C    22.1540  -15.8804
            8   C2x C    19.7138  -15.8804
            9   O6a O    19.7073  -11.7569
            10  O6a O    18.5065  -13.7868
            11  C6a C    24.5430  -13.0419
            12  O5a O    23.2848  -15.1484
            13  C1y C    20.9275  -16.5997
            14  O6a O    25.7567  -13.7354
            15  O6a O    24.5936  -11.7883
            16  O7a O    20.9210  -18.0630
            17  C7a C    19.7138  -18.7568
            18  C1c C    19.7073  -20.1567
            19  O7a O    18.5065  -18.0567
            20  C1a C    20.9146  -20.7865
            21  O1a O    18.4936  -20.8502
BOND        21
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   11  15 2
            15   13  16 1 #Down
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 1
            20   18  21 1 #Up
            21    8  13 1


entry: C01001
name: --- - Formylmethanofuran
formula: C35H44N4O16
kcf:
ATOM        55
            1   C8y C    -2.7034   -1.8069
            2   C8x C    -3.4517   -1.8862
            3   C8x C    -2.4000   -2.4966
            4   C1b C    -2.3276   -1.1586
            5   C8y C    -3.6034   -2.6207
            6   O2x O    -2.9621   -2.9931
            7   O2a O    -1.5793   -1.1621
            8   C1b C    -4.2897   -2.9276
            9   C8y C    -0.8276   -1.1655
            10  N1b N    -5.3069   -2.4552
            11  C8x C    -0.4483   -0.5069
            12  C8x C    -0.4586   -1.8207
            13  C4a C    -5.9897   -2.7586
            14  C8x C     0.3000   -0.5103
            15  C8x C     0.3034   -1.8207
            16  O4a O    -5.9759   -3.4414
            17  C8y C     0.6828   -1.1621
            18  C1b C     1.3310   -1.5379
            19  C1b C     1.9793   -1.1655
            20  N1b N     2.6276   -1.5414
            21  C5a C     3.2793   -1.1655
            22  C1b C     3.9276   -1.5414
            23  O5a O     3.2793   -0.4172
            24  C1b C     5.0966   -1.1759
            25  C1c C     5.0655   -0.2517
            26  N1b N     3.9276   -0.4586
            27  C6a C     5.0655    0.5310
            28  C5a C     3.1448    0.1517
            29  O6a O     5.7172    0.9034
            30  O6a O     4.4414    1.0379
            31  C1b C     2.5035   -0.2345
            32  O5a O     3.1483    0.8621
            33  C1b C     1.8448    0.1276
            34  C1c C     1.0966    0.1276
            35  N1b N    -0.1241   -0.0414
            36  C6a C     1.0966    0.8793
            37  C5a C    -0.7724    0.3345
            38  O6a O     1.7448    1.2517
            39  O6a O     0.4448    1.2517
            40  C1b C    -1.4241   -0.0379
            41  O5a O    -0.7724    1.0862
            42  C1b C    -2.0724    0.3379
            43  C1c C    -2.0690    2.0828
            44  C1c C    -1.4207    2.4586
            45  C6a C    -2.7207    2.4586
            46  C1b C    -0.7724    2.0828
            47  C6a C    -1.4207    3.2069
            48  O6a O    -2.7172    3.2069
            49  O6a O    -3.3690    2.0793
            50  C1b C    -0.1207    2.4586
            51  O6a O    -0.7690    3.5793
            52  O6a O    -2.0724    3.5793
            53  C6a C     0.6897    2.1483
            54  O6a O     0.8724    1.5172
            55  O6a O     1.3379    2.5276
BOND        56
            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 2
            12   10  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   25  26 1 #Up
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   28  31 1
            31   28  32 2
            32   31  33 1
            33   34  33 1 #Up
            34   34  35 1 #Up
            35   34  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 2
            39   37  40 1
            40   37  41 2
            41   40  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 1
            45   44  46 1
            46   44  47 1
            47   45  48 1
            48   45  49 2
            49   46  50 1
            50   47  51 1
            51   47  52 2
            52   50  53 1
            53   53  54 1
            54   53  55 2
            55    5   6 1
            56   15  17 2


entry: C01002
name: --- - Hexose 1-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1y C    21.9574  -15.4670
            2   O2x O    20.7380  -14.7676
            3   C1y C    21.9574  -16.8790
            4   O2b O    23.1637  -14.7676
            5   C1y C    19.5251  -15.4670
            6   C1y C    20.7380  -17.5912
            7   O1a O    23.1702  -17.5720
            8   P1b P    24.5564  -14.7610
            9   C1y C    19.5251  -16.8790
            10  C1b C    18.3186  -14.7676
            11  O1a O    20.7315  -18.9838
            12  O1c O    25.9553  -14.7610
            13  O1c O    24.5564  -13.3621
            14  O3b O    24.5564  -16.1537
            15  O1a O    18.3121  -17.5720
            16  O1a O    18.3186  -13.3749
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16    6   9 1


entry: C01004
formula: C7H7NO2
name:
--- 
- N-Methylnicotinate
- Trigonelline
- Trigenelline
- 1-Methylpyridinio-3-carboxylate
- Betaine nicotinate
- Caffearin
- Gynesine

kcf:
ATOM        10
            1   C8y C    22.1415  -16.8732
            2   C8x C    22.1415  -15.4640
            3   C8x C    20.9181  -17.5843
            4   C6a C    23.3458  -17.5650
            5   N5y N    20.9181  -14.7657 #+
            6   C8x C    19.7138  -16.8732
            7   O0  O    23.3521  -19.2415 #-
            8   O6a O    24.5501  -16.8669
            9   C8x C    19.7138  -15.4640
            10  C1a C    20.9116  -13.1659
BOND        10
            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     4   8 2
            8     5   9 2
            9     5  10 1
            10    6   9 1


entry: C01005
name: --- - O-Phospho-L-serine - L-O-Phosphoserine - 3-Phosphoserine
formula: C3H8NO6P
kcf:
ATOM        11
            1   P1b P    23.3337  -17.5567
            2   O2b O    21.9358  -17.5632
            3   O1c O    24.7315  -17.5567
            4   O1c O    23.3272  -16.0824
            5   O3b O    23.3337  -18.9546
            6   C1b C    21.9358  -16.1589
            7   C1c C    20.7247  -15.4567
            8   C6a C    20.7247  -14.0587
            9   N1a N    19.5135  -16.1589
            10  O6a O    21.9358  -13.3567
            11  O6a O    19.5135  -13.3567
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Down
            9     8  10 1
            10    8  11 2


entry: C01007
name: --- - Reduced riboflavin
formula: C17H22N4O6
kcf:
ATOM        27
            1   N1y N     0.2759   -0.1483
            2   C8y C    -0.3828   -0.5345
            3   C2y C     0.9379   -0.5310
            4   C1b C     0.2724    0.6000
            5   C8y C    -0.3828   -1.2931
            6   C8x C    -1.0414   -0.1586
            7   C1y C     0.9414   -1.2966
            8   N2x N     1.6000   -0.1345
            9   C1c C    -0.3793    0.9724
            10  N1x N     0.2793   -1.6724
            11  C8x C    -1.0414   -1.6759
            12  C8y C    -1.6897   -0.5345
            13  C5x C     1.6138   -1.6759
            14  C5x C     2.2724   -0.5172
            15  C1c C    -0.5759    1.7000
            16  O1a O    -0.9724    0.5138
            17  C8y C    -1.6897   -1.2931
            18  C1a C    -2.3379   -0.1586
            19  N1x N     2.2828   -1.2897
            20  O5x O     1.6172   -2.4276
            21  O5x O     2.9172   -0.1345
            22  C1c C    -0.3862    2.4241
            23  O1a O    -1.3276    1.6965
            24  C1a C    -2.3414   -1.6655
            25  C1b C     0.2621    2.8034
            26  O1a O    -0.9828    2.8759
            27  O1a O     0.2552    3.5517
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15    9  16 1 #Up
            16   11  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   14  21 2
            21   15  22 1
            22   15  23 1 #Up
            23   17  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   25  27 1
            27    7  10 1
            28   12  17 1
            29   14  19 1


entry: C01008
name: --- - Trimethylsulfonium
formula: C3H9S
kcf:
ATOM        4
            1   S0  S    22.1995  -15.8663 #+
            2   C1a C    23.5438  -14.9136
            3   C1a C    20.9571  -14.9355
            4   C1a C    22.1995  -17.4200
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C01009
name: --- - UDP-2-deoxyglucose
formula: C15H24N2O16P2
kcf:
ATOM        35
            1   C1y C    28.4914  -18.2179
            2   N4y N    29.6309  -15.9909
            3   O2x O    27.3716  -17.4001
            4   C1y C    28.0888  -19.4950
            5   C8y C    28.4545  -15.2863
            6   C8x C    30.8386  -15.2863
            7   C1y C    26.2770  -18.1928
            8   C1y C    26.7174  -19.4950
            9   O1a O    28.8941  -20.6022
            10  N4x N    28.4545  -13.9021
            11  O5x O    27.2654  -15.9657
            12  C8x C    30.8386  -13.9021
            13  C1b C    24.9747  -17.7775
            14  O1a O    25.9183  -20.6084
            15  C8y C    29.6371  -13.2165
            16  O2b O    24.6854  -16.4375
            17  O5x O    29.6309  -12.2714
            18  P1b P    23.3138  -16.4375
            19  O2c O    21.9424  -16.4375
            20  O1c O    23.3138  -15.0661
            21  O3b O    23.3076  -17.8027
            22  P1b P    20.5772  -16.4375
            23  O2b O    19.1996  -16.4313
            24  O1c O    20.5772  -15.0661
            25  O3b O    20.5772  -17.8027
            26  C1y C    17.9469  -17.1107
            27  O2x O    16.7515  -16.4313
            28  C1x C    17.9469  -18.4821
            29  C1y C    15.5626  -17.1107
            30  C1y C    16.7515  -19.1679
            31  C1y C    15.5626  -18.4821
            32  C1b C    14.3924  -16.4313
            33  O1a O    16.7515  -20.6029
            34  O1a O    14.3924  -19.1679
            35  O1a O    13.3419  -17.3119
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Up
            32   30  33 1 #Up
            33   31  34 1 #Down
            34   32  35 1
            35    7   8 1
            36   12  15 1
            37   30  31 1


entry: C01010
name: --- - Urea-1-carboxylate - Allophanate - Allophanic acid
formula: C2H4N2O3
kcf:
ATOM        7
            1   C5a C    21.5286  -15.4892
            2   N1b N    22.7452  -16.1909
            3   N1a N    20.3184  -16.1909
            4   O5a O    21.5286  -14.1625
            5   C6a C    22.7452  -17.5941
            6   O6a O    21.5286  -18.2893
            7   O6a O    23.9554  -18.2893
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 2


entry: C01011
name: --- - (3S)-Citramalyl-CoA - L-Citramalyl-CoA
formula: C26H42N7O20P3S
kcf:
ATOM        57
            1   N4y N    20.7571  -13.7898
            2   C1y C    19.2763  -14.7917
            3   C8y C    22.9878  -13.7898
            4   C8x C    20.7571  -12.4979
            5   C1y C    18.8918  -15.9891
            6   O2x O    18.2239  -14.0292
            7   C8y C    22.9878  -12.4979
            8   N5x N    24.1669  -14.4389
            9   N5x N    21.8726  -11.8488
            10  C1y C    17.5874  -15.9891
            11  O1a O    19.6418  -17.0225
            12  C1y C    17.1841  -14.7727
            13  C8y C    24.0969  -11.8614
            14  C8x C    25.2124  -13.7898
            15  O2b O    16.8438  -16.9525
            16  C1b C    15.9869  -14.4010
            17  N5x N    25.2124  -12.4979
            18  N1a N    24.0907  -10.5886
            19  P1b P    15.5772  -16.9664
            20  O2b O    14.2477  -15.2265
            21  O1c O    15.6081  -15.6165
            22  O1c O    14.3296  -16.9278
            23  O3b O    15.6410  -18.1756
            24  P1b P    12.2123  -15.2455
            25  O2c O    12.1997  -18.0243
            26  O1c O    12.1485  -13.7457
            27  O3b O    10.9267  -15.2265
            28  P1b P    12.2059  -20.8251
            29  O2b O    13.5292  -20.8699
            30  O1c O    12.1485  -22.2891
            31  O3b O    10.9205  -20.8761
            32  C1b C    14.6320  -20.1634
            33  C1d C    15.7347  -20.7999
            34  C1c C    16.8376  -20.1634
            35  C1a C    15.7347  -22.0791
            36  C1a C    15.7221  -19.5346
            37  C5a C    17.9467  -20.7999
            38  O1a O    16.8376  -19.0304
            39  N1b N    19.3778  -20.2390
            40  O5a O    17.9467  -22.0791
            41  C1b C    20.4869  -20.8817
            42  C1b C    21.5898  -20.2390
            43  C5a C    22.6925  -20.8817
            44  N1b N    24.0517  -20.2390
            45  O5a O    22.6925  -22.1546
            46  C1b C    25.1544  -20.8817
            47  C1b C    26.2572  -20.2390
            48  S2a S    27.3599  -20.8817
            49  C5a C    28.4690  -20.2390
            50  C1b C    29.5718  -20.8753
            51  O5a O    28.4690  -19.1060
            52  C1d C    30.6745  -20.2390
            53  C6a C    31.9537  -20.2390
            54  C1a C    30.6745  -19.1060
            55  O1a O    30.6745  -21.8487
            56  O6a O    32.7238  -19.2762
            57  O6a O    32.7938  -21.2781
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    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   52  50 1 #Up
            52   52  53 1
            53   52  54 1 #Down
            54   52  55 1
            55   53  56 1
            56   53  57 2
            57    7   9 1
            58   10  12 1
            59   14  17 1


entry: C01012
name: --- - (R)-Pantolactone - (R)-Pantoyl lactone - (3R)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-Furanone
formula: C6H10O3
kcf:
ATOM        9
            1   C1y C     0.6000   -0.2241
            2   C1z C    -0.6793   -0.2241
            3   C7x C     0.6000    0.5138
            4   O1a O     1.2207   -0.9448
            5   C1x C    -0.6793    0.5138
            6   C1a C    -0.8724   -0.9793
            7   C1a C    -1.3897   -0.4276
            8   O7x O    -0.0414    0.8862
            9   O7x O     1.2379    0.8828
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     5   8 1


entry: C01013
formula: C3H6O3
name:
--- 
- 3-Hydroxypropanoate
- 3-Hydroxypropanoic acid
- 3-Hydroxypropionate
- 3-Hydroxypropionic acid
- Hydracrylic acid

kcf:
ATOM        6
            1   C1b C    22.1306  -17.2454
            2   C6a C    23.3400  -16.5441
            3   C1b C    20.9148  -16.5441
            4   O6a O    24.5495  -17.2454
            5   O6a O    23.3335  -15.1418
            6   O1a O    19.7054  -17.2454
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1


entry: C01014
name: --- - 3-Isopropylcatechol
formula: C9H12O2
kcf:
ATOM        11
            1   C8y C    21.5380  -16.5555
            2   C8y C    22.7617  -15.8379
            3   C1c C    21.5315  -17.9457
            4   C8x C    20.3268  -15.8379
            5   C8y C    22.7617  -14.4346
            6   O1a O    23.9663  -16.5362
            7   C1a C    20.3268  -18.6377
            8   C1a C    22.7361  -18.6442
            9   C8x C    20.3268  -14.4346
            10  C8x C    21.5380  -13.7362
            11  O1a O    23.9663  -13.7298
BOND        11
            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     5  10 1
            10    5  11 1
            11    9  10 2


entry: C01015
name: --- - 4-Hydroxy-L-proline - L-Hydroxyproline
formula: C5H9NO3
kcf:
ATOM        9
            1   C1y C    22.2873  -15.6249
            2   C1x C    21.1682  -16.4416
            3   N1x N    23.4256  -16.4416
            4   C6a C    22.2873  -14.4392
            5   C1y C    21.5925  -17.7794
            6   C1x C    22.9948  -17.7794
            7   O6a O    23.4963  -13.7380
            8   O6a O    21.0652  -13.7446
            9   O1a O    20.7629  -18.9113
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5   6 1


entry: C01016
name: --- - 5'-Phosphomonoester
formula: C5H10O7PR
kcf:
ATOM        14
            1   P1b P    -1.7793    0.7276
            2   O2b O    -0.9552    0.7241
            3   O1c O    -2.6069    0.7276
            4   O1c O    -1.7759    1.5552
            5   O3b O    -1.7828   -0.0966
            6   C1b C    -0.1276    0.7241
            7   C1y C     0.2586   -0.0724
            8   C1y C     0.5207   -0.8655
            9   O2x O     0.9241    0.4069
            10  C1y C     1.3586   -0.8655
            11  O1a O     0.1172   -1.5172
            12  C1y C     1.6035   -0.0897
            13  O1a O     1.8517   -1.5276
            14  R   R     2.3931    0.1655
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1


entry: C01017
name: --- - 5-Hydroxytryptophan - 5-HTP
formula: C11H12N2O3
kcf:
ATOM        16
            1   C8y C    -0.5276    0.3345
            2   C8y C    -0.5862    1.1552
            3   C8y C     0.2724    0.1310
            4   C8x C    -1.2966   -0.0828
            5   N4x N     0.1828    1.4655
            6   C8x C    -1.2966    1.5690
            7   C8x C     0.7138    0.8310
            8   C1b C     0.5793   -0.6345
            9   C8y C    -2.0138    0.3310
            10  C8x C    -2.0138    1.1552
            11  C1c C     1.3966   -0.7517
            12  O1a O    -2.7276   -0.0828
            13  C6a C     1.7035   -1.5172
            14  N1a N     1.9069   -0.1034
            15  O6a O     2.5172   -1.6345
            16  O6a O     1.1931   -2.1655
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 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16    5   7 1
            17    9  10 1


entry: C01018
name: --- - 6-Deoxy-D-galactose - D-Fucose
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C    -0.0034   -0.6793
            2   C1y C    -0.7172   -0.2621
            3   C1y C     0.7172   -0.2621
            4   O1a O     0.0000   -1.5069
            5   C1y C    -0.7172    0.5655
            6   O1a O    -1.4310   -0.6793
            7   C1y C     0.7172    0.5655
            8   O1a O     1.4345   -0.6793
            9   O2x O    -0.0034    0.9793
            10  C1a C    -1.4310    0.9759
            11  O1a O     1.4345    0.9793
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     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    7   9 1


entry: C01019
name: --- - 6-Deoxy-L-galactose - L-Fucose
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C    -0.0034   -0.6793
            2   C1y C    -0.7172   -0.2621
            3   C1y C     0.7172   -0.2621
            4   O1a O     0.0000   -1.5069
            5   C1y C    -0.7172    0.5655
            6   O1a O    -1.4310   -0.6793
            7   C1y C     0.7172    0.5655
            8   O1a O     1.4345   -0.6793
            9   O2x O    -0.0034    0.9793
            10  C1a C    -1.4310    0.9759
            11  O1a O     1.4345    0.9793
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Either
            11    7   9 1


entry: C01020
name: --- - 6-Hydroxynicotinate - 6-Hydroxynicotinic acid
formula: C6H5NO3
kcf:
ATOM        10
            1   C8y C    22.7286  -16.1724
            2   C6a C    23.8694  -16.8006
            3   C8x C    21.5114  -16.8834
            4   C8x C    22.7286  -14.7629
            5   O6a O    23.8694  -18.2609
            6   O6a O    25.0739  -16.0959
            7   C8x C    20.3006  -16.1724
            8   N5x N    21.5114  -14.0710
            9   C8y C    20.3006  -14.7629
            10  O1a O    19.0961  -14.0710
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2


entry: C01021
name: --- - Aromatic amino acid
formula: C2H4NO2R
kcf:
ATOM        6
            1   C1c C    -0.3552   -0.2103
            2   C6a C     0.3586    0.2069
            3   N1a N    -0.3552   -1.0379
            4   R   R    -1.0759    0.2034
            5   O6a O     1.0724   -0.2034
            6   O6a O     0.3552    1.0379
BOND        5
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2


entry: C01023
name: --- - Dihydrostreptomycin
formula: C21H41N7O12
kcf:
ATOM        40
            1   C1y C    15.4834  -19.8350
            2   C1y C    15.4834  -21.2168
            3   C1y C    16.7269  -21.9076
            4   C1y C    17.9014  -21.2168
            5   O2x O    17.9014  -19.8350
            6   C1y C    16.7269  -19.1442
            7   O2a O    16.7269  -17.7625
            8   N1b N    14.3089  -19.1442
            9   O1a O    16.7269  -23.2893
            10  C1b C    19.4206  -21.9076
            11  O1a O    14.3089  -21.9076
            12  C1y C    19.1442  -15.6208
            13  C1y C    19.1442  -17.0026
            14  C1y C    20.3878  -17.6934
            15  C1y C    21.5622  -17.0026
            16  C1y C    21.5622  -15.6208
            17  C1y C    20.3878  -14.9300
            18  O1a O    22.7367  -14.9300
            19  O2a O    17.6251  -14.9300
            20  O1a O    20.3878  -19.0751
            21  N1b N    20.3878  -13.5483
            22  O1a O    17.9699  -17.6934
            23  N1b N    22.7367  -17.6934
            24  C1y C    15.8979  -16.6572
            25  C1y C    16.3124  -15.3445
            26  O2x O    15.2071  -14.5155
            27  C1y C    14.1016  -15.3445
            28  C1z C    14.5162  -16.6572
            29  C1a C    12.7890  -14.9300
            30  C1b C    13.6872  -17.7625
            31  C2c C    21.5622  -12.8574
            32  N2a N    21.5622  -11.4758
            33  N1a N    22.7367  -13.5483
            34  C1a C    13.1345  -19.8350
            35  O1a O    20.6641  -21.2168
            36  C2c C    22.7367  -19.4199
            37  N1a N    21.5622  -20.1108
            38  N2a N    23.9111  -20.1108
            39  O1a O    12.3054  -17.6244
            40  O1a O    14.5162  -18.0388
BOND        42
            1     1   2 1
            2    13  22 1 #Down
            3     4  10 1 #Up
            4    15  23 1 #Down
            5     2   3 1
            6     2  11 1 #Up
            7     3   4 1
            8     4   5 1
            9     5   6 1
            10   24  25 1
            11   25  26 1
            12   26  27 1
            13   27  28 1
            14   28  24 1
            15   24   7 1 #Down
            16    6   1 1
            17   27  29 1 #Down
            18   28  30 1 #Up
            19   25  19 1 #Up
            20    6   7 1 #Down
            21   21  31 1
            22   12  13 1
            23   31  32 2
            24   13  14 1
            25   31  33 1
            26   14  15 1
            27    8  34 1
            28   15  16 1
            29   10  35 1
            30   16  17 1
            31   23  36 1
            32   17  12 1
            33   36  37 1
            34   36  38 2
            35   16  18 1 #Up
            36   30  39 1
            37    1   8 1 #Down
            38   28  40 1
            39   12  19 1 #Up
            40   14  20 1 #Up
            41    3   9 1 #Down
            42   17  21 1 #Down


entry: C01024
name: --- - Hydroxymethylbilane
formula: C40H46N4O17
kcf:
ATOM        61
            1   C8y C     1.5345    0.5621
            2   C8y C     1.9035    1.2138
            3   C1b C     1.9241   -0.1069
            4   N4x N     0.7966    0.5517
            5   C8y C     1.4448    1.6897
            6   C1b C     2.6483    1.3069
            7   C8y C     1.5621   -0.7448
            8   C8y C     0.7966    1.3103
            9   C1b C     1.5483    2.4310
            10  C1b C     2.9379    2.0000
            11  C8y C     1.9414   -1.3931
            12  N4x N     0.7862   -0.7517
            13  C1b C     0.1379    1.6862
            14  C6a C     0.9586    2.8931
            15  C6a C     3.6828    2.0931
            16  C8y C     1.4345   -1.8828
            17  C1b C     2.6862   -1.4931
            18  C8y C     0.7862   -1.5103
            19  C8y C    -0.5103    1.3103
            20  O6a O     1.0621    3.6345
            21  O6a O     0.2621    2.6069
            22  O6a O     4.1345    1.4966
            23  O6a O     3.9724    2.7862
            24  C1b C     1.5276   -2.6276
            25  C6a C     2.9690   -2.1862
            26  C1b C     0.1276   -1.8931
            27  C8y C    -1.1586    1.6862
            28  N4x N    -0.5103    0.5517
            29  C1b C     0.9310   -3.0793
            30  O6a O     2.5069   -2.7793
            31  O6a O     3.7138   -2.2862
            32  C8y C    -0.5241   -1.5103
            33  C8y C    -1.6379    1.2069
            34  C1b C    -1.2586    2.4310
            35  C8y C    -1.2690    0.5552
            36  C6a C     1.0207   -3.8241
            37  C8y C    -1.1759   -1.8759
            38  N4x N    -0.5103   -0.7552
            39  C1b C    -2.3828    1.3035
            40  C1b C    -0.6655    2.8862
            41  C1b C    -1.6517   -0.0966
            42  O6a O     0.4207   -4.2724
            43  O6a O     1.7138   -4.1138
            44  C8y C    -1.6448   -1.4034
            45  C1b C    -1.2828   -2.6172
            46  C8x C    -1.2690   -0.7552
            47  C6a C    -2.6690    1.9966
            48  C6a C    -0.7621    3.6310
            49  O1a O    -2.4035   -0.0862
            50  C1b C    -2.3862   -1.5000
            51  C6a C    -1.9759   -2.9000
            52  O6a O    -2.2103    2.5897
            53  O6a O    -3.4138    2.0966
            54  O6a O    -0.1655    4.0862
            55  O6a O    -1.4552    3.9138
            56  C1b C    -2.8414   -0.9034
            57  O6a O    -2.5655   -2.4345
            58  O6a O    -2.0793   -3.6414
            59  C6a C    -3.5862   -1.0000
            60  O6a O    -4.0379   -0.4034
            61  O6a O    -3.8724   -1.6931
BOND        64
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   19  27 2
            27   19  28 1
            28   24  29 1
            29   25  30 1
            30   25  31 2
            31   26  32 1
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   32  37 2
            37   32  38 1
            38   33  39 1
            39   34  40 1
            40   35  41 1
            41   36  42 1
            42   36  43 2
            43   37  44 1
            44   37  45 1
            45   38  46 1
            46   39  47 1
            47   40  48 1
            48   41  49 1
            49   44  50 1
            50   45  51 1
            51   47  52 1
            52   47  53 2
            53   48  54 1
            54   48  55 2
            55   50  56 1
            56   51  57 1
            57   51  58 2
            58   56  59 1
            59   59  60 1
            60   59  61 2
            61    5   8 2
            62   16  18 2
            63   33  35 2
            64   44  46 2


entry: C01025
name: --- - Lipid hydroperoxide
formula: HO2R
comment: R=an aliphatic chain with chain-length greater than C10
kcf:
ATOM        3
            1   O2a O    22.1760  -16.5852
            2   R   R    21.0254  -15.7825
            3   O1a O    23.3173  -15.7793
BOND        2
            1     1   2 1
            2     1   3 1


entry: C01026
name: --- - N,N-Dimethylglycine - Dimethylglycine
formula: C4H9NO2
kcf:
ATOM        7
            1   C6a C    23.3360  -15.7935
            2   C1b C    22.1200  -15.0921
            3   O6a O    23.3297  -17.4698
            4   O6a O    24.4757  -15.1558
            5   N1c N    20.9103  -15.7935
            6   C1a C    19.6943  -15.0921
            7   C1a C    20.9103  -17.4698
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 1


entry: C01028
name: --- - N6-Hydroxy-L-lysine
formula: C6H14N2O3
kcf:
ATOM        11
            1   C1c C    24.6123  -16.4252
            2   C1b C    23.5128  -15.6655
            3   C6a C    25.8786  -15.9803
            4   N1a N    24.6680  -17.8856
            5   C1b C    22.2405  -16.1287
            6   O6a O    26.9719  -16.7525
            7   O6a O    25.8786  -14.7999
            8   C1b C    21.3880  -15.0909
            9   C1b C    20.1527  -15.5418
            10  N1b N    19.2942  -14.5226
            11  O1b O    17.4604  -15.4518
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1


entry: C01029
name: --- - N8-Acetylspermidine
formula: C9H21N3O
kcf:
ATOM        13
            1   C1b C    21.7711  -16.4344
            2   C1b C    22.9559  -17.1176
            3   C1b C    20.5925  -17.1176
            4   N1b N    24.1345  -16.4344
            5   C1b C    19.4139  -16.4344
            6   C1b C    25.3193  -17.1176
            7   N1b N    18.2291  -17.1176
            8   C1b C    26.4979  -16.4344
            9   C5a C    16.4091  -16.4333
            10  C1b C    27.6763  -17.1176
            11  C1a C    15.2305  -17.1167
            12  O5a O    16.4091  -15.2767
            13  N1a N    28.8613  -16.4344
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1


entry: C01031
name: --- - S-Formylglutathione
formula: C11H17N3O7S
kcf:
ATOM        22
            1   C1c C    23.1716  -15.0145
            2   C5a C    24.3343  -14.3466
            3   N1b N    22.0027  -14.3466
            4   C1b C    23.1902  -16.6102
            5   N1b N    25.7259  -15.3300
            6   O5a O    24.3343  -13.1384
            7   C5a C    20.8400  -15.0145
            8   S2a S    21.8976  -17.3585
            9   C1b C    27.0369  -14.1735
            10  C1b C    19.6712  -14.3466
            11  O5a O    20.8400  -16.4329
            12  C4a C    21.8976  -18.7005
            13  C6a C    28.1997  -14.8475
            14  C1b C    18.5084  -15.0145
            15  O4a O    20.7349  -19.3747
            16  O6a O    28.1997  -16.3296
            17  O6a O    29.3624  -14.1673
            18  C1c C    17.3459  -14.3466
            19  C6a C    16.1769  -15.0145
            20  N1a N    17.3459  -12.9984
            21  O6a O    15.0143  -14.3405
            22  O6a O    16.1831  -16.4329
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   19  22 2


entry: C01032
name: --- - alpha-L-Arabinoside
formula: C5H9O5R
kcf:
ATOM        11
            1   C1y C    22.6825  -14.7953
            2   C1y C    22.6890  -16.1869
            3   O2x O    21.4870  -14.0994
            4   O2a O    23.8718  -14.1057
            5   C1y C    21.5059  -16.8827
            6   O1a O    23.8845  -16.8701
            7   C1x C    20.2850  -14.8079
            8   R   R    25.2193  -14.9216
            9   C1y C    20.2915  -16.1996
            10  O1a O    21.5123  -18.2555
            11  O1a O    19.1084  -16.8954
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1 #Up
            11    7   9 1


entry: C01033
name: --- - 2-Methylbutanoyl-CoA - 2-Methylbutyryl-CoA
formula: C26H44N7O17P3S
kcf:
ATOM        54
            1   N4y N     0.7414    2.7862
            2   C1y C     0.4276    1.4862
            3   C8y C    -0.5724    2.7862
            4   C8x C     0.7414    3.5448
            5   C1y C     0.2000    0.7793
            6   O2x O    -0.1931    1.9345
            7   C8y C    -0.5724    3.5448
            8   N5x N    -1.2276    2.4035
            9   N5x N     0.0862    3.9276
            10  C1y C    -0.5655    0.7793
            11  O1a O     0.6448    0.1724
            12  C1y C    -0.8034    1.4966
            13  C8y C    -1.2276    3.9207
            14  C8x C    -1.8793    2.7862
            15  O2b O    -0.9483    0.2414
            16  C1b C    -1.5035    1.7172
            17  N5x N    -1.8793    3.5448
            18  N1a N    -1.2310    4.6724
            19  P1b P    -1.7448    0.2483
            20  O2b O    -2.5310    1.2310
            21  O1c O    -1.6897    0.9621
            22  O1c O    -2.4793    0.2276
            23  O3b O    -1.7517   -0.5069
            24  P1b P    -3.7276    1.2172
            25  O2c O    -3.7276   -0.3690
            26  O1c O    -3.7207    1.9759
            27  O3b O    -4.4793    1.2310
            28  P1b P    -3.7207   -1.9000
            29  O2b O    -2.9414   -1.8828
            30  O1c O    -3.7345   -2.7862
            31  O3b O    -4.4759   -1.8862
            32  C1b C    -2.2931   -1.5103
            33  C1d C    -1.6448   -1.8862
            34  C1c C    -0.9966   -1.5103
            35  C1a C    -1.6379   -2.6172
            36  C1a C    -1.6621   -1.1103
            37  C5a C    -0.3448   -1.8862
            38  O1a O    -0.9966   -0.7586
            39  N1b N     0.3034   -1.5103
            40  O5a O    -0.3448   -2.6345
            41  C1b C     0.9517   -1.8828
            42  C1b C     1.6035   -1.5103
            43  C5a C     2.2517   -1.8828
            44  N1b N     2.9000   -1.5103
            45  O5a O     2.2517   -2.6345
            46  C1b C     3.5517   -1.8828
            47  C1b C     4.2000   -1.5103
            48  S2a S     4.8483   -1.8828
            49  C5a C     5.5000   -1.5103
            50  C1c C     6.1483   -1.8828
            51  O5a O     5.5000   -0.7586
            52  C1b C     6.8000   -1.5103
            53  C1a C     6.1483   -2.6345
            54  C1a C     7.4483   -1.8828
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54    7   9 1
            55   10  12 1
            56   14  17 1


entry: C01034
name: --- - 3-Oxo-delta5-steroid
formula: C19H28O
kcf:
ATOM        20
            1   C1y C    22.2678  -16.1478
            2   C1y C    23.4767  -16.8466
            3   C1z C    21.0716  -16.8529
            4   C1x C    22.2552  -14.7502
            5   C1y C    24.6917  -16.1352
            6   C1x C    23.4893  -18.2444
            7   C2y C    21.0716  -18.2380
            8   C1x C    19.8691  -16.1666
            9   C1a C    21.1038  -15.2663
            10  C1x C    23.4703  -14.0387
            11  C1z C    24.6979  -14.7376
            12  C1x C    26.0264  -16.5634
            13  C2x C    22.2804  -18.9369
            14  C1x C    19.8691  -18.9369
            15  C1x C    18.6855  -16.8529
            16  C1x C    26.0327  -14.3095
            17  C1a C    24.6917  -13.2950
            18  C1x C    26.8449  -15.4489
            19  C5x C    18.6855  -18.2380
            20  O5x O    17.4956  -18.9179
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 2
            20    7  13 2
            21   10  11 1
            22   15  19 1
            23   16  18 1


entry: C01035
name: --- - 4-Guanidinobutanoate
formula: C5H11N3O2
kcf:
ATOM        10
            1   C6a C    22.0363  -19.2103
            2   C1b C    22.6288  -17.9414
            3   O6a O    20.6385  -19.6826
            4   O6a O    22.8414  -20.3568
            5   C1b C    21.8237  -16.7948
            6   C1b C    22.4163  -15.5259
            7   N1b N    21.6112  -14.3794
            8   C2c C    22.2037  -13.1105
            9   N1a N    21.3986  -11.9639
            10  N2a N    23.5951  -13.0847
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2


entry: C01036
name: --- - 4-Maleylacetoacetate - 4-Maleylacetoacetic acid
formula: C8H8O6
kcf:
ATOM        14
            1   C5a C    -0.5621    0.8552
            2   C1b C     0.1517    0.4414
            3   C1b C    -0.5621    1.6793
            4   O5a O    -1.2759    0.4414
            5   C5a C     0.1517   -0.3828
            6   C6a C     0.1517    2.0931
            7   C2b C    -0.5621   -0.7966
            8   O5a O     0.8690   -0.7966
            9   O6a O     0.8690    1.6793
            10  O6a O     0.1517    2.9172
            11  C2b C    -0.5621   -1.6207
            12  C6a C     0.1517   -2.0345
            13  O6a O     0.8690   -1.6207
            14  O6a O     0.1517   -2.8586
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 2
            10    7  11 2
            11   11  12 1
            12   12  13 1
            13   12  14 2


entry: C01037
name: --- - 7,8-Diaminononanoate
formula: C9H20N2O2
kcf:
ATOM        13
            1   C1b C    20.3270  -16.5126
            2   C1c C    19.1109  -15.8113
            3   C1b C    21.5368  -15.8113
            4   C1c C    17.9012  -16.5126
            5   N1a N    19.1109  -14.4149
            6   C1b C    22.7465  -16.5126
            7   C1a C    17.9012  -18.0553
            8   N1a N    16.6914  -15.8113
            9   C1b C    23.9626  -15.8113
            10  C1b C    25.1724  -16.5126
            11  C6a C    26.3885  -15.8113
            12  O6a O    27.5983  -16.5191
            13  O6a O    26.3822  -14.4849
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2


entry: C01040
formula: C6H10O6
name:
--- 
- L-Gulono-1,4-lactone
- L-Gulono-gamma-lactone
- gamma-Gulonolactone
- L-Gulonic acid gamma-lactone
- L-Gulonolactone

kcf:
ATOM        12
            1   C1y C     4.5637  -12.0214
            2   C1y C     4.8363  -12.7943
            3   O7x O     5.2293  -11.5323
            4   C1c C     3.7943  -11.7892
            5   C1y C     5.6586  -12.7943
            6   O1a O     4.3439  -13.4750
            7   C7x C     5.8943  -12.0249
            8   C1b C     3.6033  -10.9697
            9   O1a O     3.1794  -12.3258
            10  O1a O     6.1746  -13.4661
            11  O7x O     6.6953  -11.7514
            12  O1a O     2.8085  -10.7217
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1 #Up
            10    7  11 2
            11    8  12 1
            12    5   7 1


entry: C01041
name: --- - Monodehydroascorbate
formula: C6H7O6
kcf:
ATOM        12
            1   C1y C    15.9243  -18.0563
            2   C2y C    16.1884  -18.8383
            3   O7x O    16.5942  -17.5692
            4   C1c C    15.1393  -17.8037
            5   C2y C    17.0174  -18.8383
            6   O1a O    15.7170  -19.5123 #^
            7   C7x C    17.2694  -18.0659
            8   C1b C    14.6438  -18.4651
            9   O1a O    14.8856  -17.0169
            10  O1a O    17.5142  -19.5063
            11  O7x O    17.8506  -17.4769
            12  O1a O    13.8202  -18.3686
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 2
            11    8  12 1
            12    5   7 1


entry: C01042
name: --- - N-Acetyl-L-aspartate
formula: C6H9NO5
kcf:
ATOM        12
            1   C1c C    22.9955  -15.4091
            2   C1b C    21.7971  -14.8005
            3   N1b N    22.9955  -17.0845
            4   C6a C    24.2002  -14.8005
            5   C6a C    20.2323  -15.5575
            6   C5a C    24.1691  -17.7551
            7   O6a O    25.3552  -15.5083
            8   O6a O    24.2002  -13.5541
            9   O6a O    20.2323  -17.0980
            10  O6a O    18.9967  -14.9490
            11  C1a C    25.3365  -17.0782
            12  O5a O    24.1691  -19.1787
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2


entry: C01043
name: --- - N-Carbamoylsarcosine
formula: C4H8N2O3
kcf:
ATOM        9
            1   N1c N    -0.5586    0.3241
            2   C1b C     0.1586    0.7345
            3   C5a C    -0.5586   -0.5069
            4   C1a C    -1.2724    0.7345
            5   C6a C     0.8759    0.3241
            6   N1a N     0.1621   -0.9207
            7   O5a O    -1.2759   -0.9207
            8   O6a O     0.8759   -0.5069
            9   O6a O     1.5931    0.7345
BOND        8
            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     5   8 1
            8     5   9 2


entry: C01044
name: --- - N-Formyl-L-aspartate
formula: C5H7NO5
kcf:
ATOM        11
            1   C1c C    22.9319  -15.4153
            2   C1b C    21.7433  -14.8085
            3   N1b N    22.9382  -16.8761
            4   C6a C    24.1390  -14.8148
            5   C6a C    20.1834  -15.8424
            6   C4a C    24.1781  -17.5509
            7   O6a O    25.2844  -15.5205
            8   O6a O    24.1390  -13.5662
            9   O6a O    20.1834  -17.2391
            10  O6a O    18.9515  -15.2419
            11  O4a O    24.1781  -18.8943
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2


entry: C01045
name: --- - N-Formyl-L-glutamate
formula: C6H9NO5
kcf:
ATOM        12
            1   C1c C    23.4992  -15.4007
            2   C1b C    22.3076  -14.7926
            3   N1b N    23.4992  -16.8592
            4   C6a C    24.7093  -14.7926
            5   C1b C    20.7376  -15.8227
            6   C4a C    24.6721  -17.5355
            7   O6a O    25.8574  -15.5000
            8   O6a O    24.7093  -13.6170
            9   C6a C    19.5336  -15.2207
            10  O4a O    24.6782  -18.8822
            11  O6a O    19.5523  -13.9113
            12  O6a O    18.4104  -15.9717
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    9  11 1
            11    9  12 2


entry: C01046
name: --- - N-Methyl-L-glutamate - N-Methyl-L-glutamic acid
formula: C6H11NO4
kcf:
ATOM        11
            1   C1c C    23.4652  -16.0424
            2   C1b C    22.2785  -15.4305
            3   C6a C    24.6703  -15.4367
            4   N1b N    23.4714  -17.4947
            5   C1b C    20.7211  -16.4627
            6   O6a O    25.8138  -16.1413
            7   O6a O    24.6703  -14.1203
            8   C1a C    22.3095  -18.1684
            9   C6a C    19.5160  -15.8631
            10  O6a O    19.5407  -14.5590
            11  O6a O    18.3972  -16.6048
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     9  10 1
            10    9  11 2


entry: C01047
name: --- - N5-Ethyl-L-glutamine
formula: C7H14N2O3
kcf:
ATOM        12
            1   C1b C    22.1766  -16.5128
            2   C1b C    20.8865  -16.0487
            3   C5a C    23.0409  -15.4387
            4   C1c C    19.7488  -16.8178
            5   N1b N    24.6360  -15.4260
            6   O5a O    22.5642  -14.3458
            7   C6a C    18.4651  -16.3602
            8   N1a N    19.7679  -18.3049
            9   C1b C    25.5194  -14.3583
            10  O6a O    17.3339  -17.1546
            11  O6a O    18.4651  -15.1338
            12  C1a C    26.8285  -14.3710
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1


entry: C01048
name: --- - Polyprenyl phosphate
formula: C5H11O4P(C5H8)n
kcf:
ATOM        15
            1   P1b P     3.2517   -0.2414
            2   O2b O     2.4241   -0.2448
            3   O1c O     4.0793   -0.2414
            4   O1c O     3.2483    0.5897
            5   O3b O     3.2517   -1.0690
            6   C1b C     1.0310    0.1448
            7   C2b C     0.3103   -0.2759
            8   C2c C    -0.4069    0.1448
            9   C1b C    -1.1207   -0.2759
            10  C1a C    -0.4069    0.9690
            11  C1b C    -1.9793    0.1448
            12  C2b C    -2.6966   -0.2759
            13  C2c C    -3.4103    0.1448
            14  C1a C    -4.1345   -0.2759
            15  C1a C    -3.4103    0.9690
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1


entry: C01050
name: --- - UDP-N-acetylmuramate - UDP-N-acetylmuramic acid - UDP-MurNAc
formula: C20H31N3O19P2
kcf:
ATOM        44
            1   C1y C    13.2076  -18.6010
            2   C1y C    13.2076  -19.4217
            3   O2x O    12.4939  -18.1906
            4   O2b O    13.9111  -18.1906
            5   C1y C    12.4939  -19.8320
            6   N1b N    13.9111  -19.8217
            7   C1y C    11.7939  -18.6010
            8   P1b P    14.7249  -18.1906
            9   C1y C    11.7939  -19.4217
            10  O2a O    12.4904  -20.6424
            11  C5a C    13.8973  -20.6561
            12  C1b C    11.0904  -18.1906
            13  O2c O    15.5352  -18.1906
            14  O1c O    14.7249  -19.0044
            15  O3b O    14.7249  -17.3803
            16  O1a O    11.0904  -19.8217
            17  C1c C    11.7939  -21.0493
            18  C1a C    14.6145  -21.0389
            19  O5a O    13.2076  -21.0424
            20  O1a O    11.0904  -17.3803
            21  P1b P    16.3490  -18.1906
            22  C6a C    11.7904  -21.7941
            23  C1a C    11.0904  -20.6389
            24  O2b O    17.1594  -18.1941
            25  O1c O    16.3421  -19.0044
            26  O3b O    16.3490  -17.3803
            27  O6a O    11.0628  -22.2837
            28  O6a O    12.4732  -22.2872
            29  C1b C    17.3318  -18.9872
            30  C1y C    18.1042  -19.2320
            31  O2x O    18.7525  -18.7665
            32  C1y C    18.3697  -20.0079
            33  C1y C    19.4180  -19.2492
            34  C1y C    19.1801  -20.0079
            35  O1a O    17.8939  -20.6665
            36  N4y N    20.0525  -17.9286
            37  O1a O    19.6628  -20.6630
            38  C8y C    19.3525  -17.5113
            39  C8x C    20.7697  -17.5113
            40  N4x N    19.3525  -16.6906
            41  O5x O    18.6490  -17.9113
            42  C8x C    20.7697  -16.6906
            43  C8y C    20.0559  -16.2872
            44  O5x O    20.0559  -15.4734
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  29 1 #Up
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1 #Down
            35   33  36 1 #Up
            36   34  37 1 #Down
            37   36  38 1
            38   36  39 1
            39   38  40 1
            40   38  41 2
            41   39  42 2
            42   40  43 1
            43   43  44 2
            44    7   9 1
            45   33  34 1
            46   42  43 1


entry: C01051
name: --- - Uroporphyrinogen III
formula: C40H44N4O16
kcf:
ATOM        60
            1   C8y C     0.6414   -1.6310
            2   C8y C     1.3690   -2.0241
            3   N4x N     0.7966   -0.8207
            4   C1x C    -0.0966   -1.9414
            5   C8y C     1.9655   -1.4586
            6   C1b C     1.4483   -2.8448
            7   C8y C     1.6103   -0.7103
            8   C8y C    -0.8483   -1.6586
            9   C1b C     2.7586   -1.2379
            10  C1b C     2.2034   -3.1828
            11  C1x C     1.9448    0.0517
            12  C8y C    -1.5828   -2.0379
            13  N4x N    -0.9828   -0.8414
            14  C6a C     3.3483   -1.8172
            15  C6a C     2.2793   -4.0069
            16  C8y C     1.6379    0.8207
            17  C8y C    -2.1759   -1.4586
            18  C1b C    -1.5897   -2.8655
            19  C8y C    -1.8000   -0.7207
            20  O6a O     4.1448   -1.6000
            21  O6a O     3.1414   -2.6172
            22  O6a O     1.6000   -4.4862
            23  O6a O     3.0414   -4.3517
            24  C8y C     1.9621    1.5828
            25  N4x N     0.8172    0.9000
            26  C1b C    -3.0035   -1.4724
            27  C1b C    -2.3103   -3.2793
            28  C1x C    -2.1931    0.0310
            29  C8y C     1.3517    2.1241
            30  C1b C     2.7897    1.5862
            31  C8y C     0.6345    1.7069
            32  C6a C    -3.4069   -2.1931
            33  C6a C    -2.3138   -4.1069
            34  C8y C    -1.8000    0.7966
            35  C1b C     1.3483    2.9586
            36  C1b C     3.1966    2.3034
            37  C1x C    -0.0966    2.0172
            38  O6a O    -4.2310   -2.2034
            39  O6a O    -2.9828   -2.9000
            40  O6a O    -3.0310   -4.5172
            41  O6a O    -1.5828   -4.5345
            42  C8y C    -2.1759    1.5414
            43  N4x N    -0.9793    0.9241
            44  C6a C     2.0621    3.3724
            45  C6a C     4.0483    2.3069
            46  C8y C    -0.8448    1.7310
            47  C8y C    -1.5793    2.1172
            48  C1b C    -3.0035    1.5483
            49  O6a O     2.0586    4.1966
            50  O6a O     2.7759    2.9621
            51  O6a O     4.4690    3.0448
            52  O6a O     4.4759    1.5759
            53  C1b C    -1.5724    2.9414
            54  C6a C    -3.4138    2.2655
            55  C1b C    -2.2828    3.3655
            56  O6a O    -4.2379    2.2690
            57  O6a O    -2.9966    2.9759
            58  C6a C    -2.2690    4.2172
            59  O6a O    -1.5241    4.6310
            60  O6a O    -3.0000    4.6517
BOND        64
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 2
            23   16  24 2
            24   16  25 1
            25   17  26 1
            26   18  27 1
            27   19  28 1
            28   24  29 1
            29   24  30 1
            30   25  31 1
            31   26  32 1
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   30  36 1
            36   31  37 1
            37   32  38 1
            38   32  39 2
            39   33  40 1
            40   33  41 2
            41   34  42 2
            42   34  43 1
            43   35  44 1
            44   36  45 1
            45   37  46 1
            46   42  47 1
            47   42  48 1
            48   44  49 1
            49   44  50 2
            50   45  51 1
            51   45  52 2
            52   47  53 1
            53   48  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   58  59 1
            59   58  60 2
            60    5   7 2
            61   17  19 2
            62   29  31 2
            63   43  46 1
            64   46  47 2


entry: C01053
name: --- - (R)-4-Dehydropantoate
formula: C6H10O4
kcf:
ATOM        10
            1   C1d C    22.1392  -15.4723
            2   C1c C    22.1392  -16.8693
            3   C4a C    22.1392  -14.0689
            4   C1a C    20.7424  -15.4723
            5   C1a C    23.5428  -15.4723
            6   C6a C    22.1392  -18.2727
            7   O1a O    20.7424  -16.8693
            8   O4a O    23.3561  -13.3671
            9   O6a O    20.9225  -18.9617
            10  O6a O    23.3496  -18.9680
BOND        9
            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     6   9 1
            9     6  10 2


entry: C01054
formula: C30H50O
name:
--- 
- (S)-2,3-Epoxysqualene
- Squalene 2,3-epoxide
- Squalene 2,3-oxide
- (S)-Squalene-2,3-epoxide

kcf:
ATOM        31
            1   C1y C    16.6828  -18.1386
            2   C1z C    17.8630  -18.8354
            3   O2x O    16.7080  -19.4444
            4   C1b C    16.6828  -16.7573
            5   C1a C    18.9062  -19.4516
            6   C1a C    17.8504  -20.6068
            7   C1b C    17.8630  -16.0731
            8   C2c C    19.0623  -16.7573
            9   C2b C    19.0623  -18.1386
            10  C1a C    19.0497  -15.1815
            11  C1b C    20.2676  -18.8354
            12  C1b C    21.4731  -18.1448
            13  C2c C    21.4605  -16.7511
            14  C2b C    20.2550  -16.0541
            15  C1a C    21.4541  -15.3312
            16  C1b C    20.2425  -14.6604
            17  C1b C    21.4541  -13.9509
            18  C2b C    22.6785  -14.6478
            19  C2c C    22.6722  -16.0416
            20  C1b C    23.8964  -16.7511
            21  C1a C    22.7098  -17.4363
            22  C1b C    25.1206  -16.0605
            23  C2b C    25.1144  -14.6416
            24  C2c C    23.8964  -13.9385
            25  C1b C    23.9153  -12.5571
            26  C1a C    22.4901  -13.1033
            27  C1b C    25.1144  -11.8101
            28  C2b C    26.3512  -12.5133
            29  C2c C    26.3763  -13.9259
            30  C1a C    26.3763  -15.2443
            31  C1a C    27.5629  -13.1033
BOND        31
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31    2   3 1


entry: C01056
name: --- - (S)-6-Hydroxynicotine
formula: C10H14N2O
kcf:
ATOM        13
            1   C1y C    23.4084  -15.6545
            2   C8y C    22.2400  -16.3381
            3   N1y N    24.6512  -16.2076
            4   C1x C    23.4643  -14.2625
            5   C8x C    21.0531  -15.6608
            6   C8x C    22.2400  -17.7054
            7   C1x C    25.5462  -15.1946
            8   C1a C    25.2263  -17.8512
            9   C1x C    24.8750  -14.0325
            10  C8x C    19.8847  -16.3381
            11  N5x N    21.0531  -18.3951
            12  C8y C    19.8847  -17.7054
            13  O1a O    18.7103  -18.3766
BOND        14
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11   10  12 1
            12   12  13 1
            13    7   9 1
            14   11  12 2


entry: C01059
name: --- - 2,5-Dihydroxypyridine
formula: C5H5NO2
kcf:
ATOM        8
            1   C8y C    20.9115  -16.8734
            2   C8x C    22.1137  -17.5832
            3   C8x C    20.9115  -15.4666
            4   O1a O    19.7028  -17.5640
            5   C8x C    23.3350  -16.8734
            6   N5x N    22.1137  -14.7695
            7   C8y C    23.3350  -15.4666
            8   O1a O    24.5372  -14.7695
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     7   8 1
            8     6   7 1


entry: C01060
name: --- - 3,5-Diiodo-L-tyrosine - 3,5-Diiodotyrosine - L-Diiodotyrosine
formula: C9H9I2NO3
kcf:
ATOM        15
            1   C8y C     0.0931    0.2793
            2   C8x C     0.0931   -0.5517
            3   C8x C     0.8138    0.6931
            4   C1b C    -0.6207    0.6862
            5   C8y C     0.8138   -0.9655
            6   C8y C     1.5310    0.2793
            7   C1c C    -1.3379    0.2759
            8   C8y C     1.5310   -0.5517
            9   X   I     0.8138   -1.7966
            10  X   I     2.2483    0.6897
            11  C6a C    -2.0586    0.6862
            12  N1a N    -1.3379   -0.5552
            13  O1a O     2.2483   -0.9655
            14  O6a O    -2.7759    0.2759
            15  O6a O    -2.0586    1.5172
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1 #Down
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 1


entry: C01061
name: --- - 4-Fumarylacetoacetate - 4-Fumarylacetoacetic acid - Fumarylacetoacetate
formula: C8H8O6
kcf:
ATOM        14
            1   C5a C    -0.1517    0.8552
            2   C1b C     0.5621    0.4414
            3   C1b C    -0.1517    1.6793
            4   O5a O    -0.8690    0.4414
            5   C5a C     0.5621   -0.3828
            6   C6a C     0.5621    2.0931
            7   C2b C    -0.1517   -0.7966
            8   O5a O     1.2759   -0.7966
            9   O6a O     1.2759    1.6793
            10  O6a O     0.5621    2.9172
            11  C2b C    -0.1517   -1.6207
            12  C6a C    -0.8690   -2.0345
            13  O6a O    -1.5828   -1.6207
            14  O6a O    -0.8690   -2.8586
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 2
            10    7  11 2
            11   11  12 1
            12   12  13 1
            13   12  14 2


entry: C01062
name: --- - 5-Dehydro-D-gluconate - 5-Dehydrogluconate
formula: C6H10O7
kcf:
ATOM        13
            1   C1c C    21.9334  -15.5232
            2   C1c C    21.9334  -16.9193
            3   C1c C    21.9334  -14.1207
            4   O1a O    20.6733  -15.4911
            5   C5a C    21.9334  -18.3220
            6   O1a O    23.4719  -16.9636
            7   C6a C    21.9334  -12.7247
            8   O1a O    23.3296  -14.1207
            9   C1b C    21.9334  -19.7180
            10  O5a O    23.4719  -18.3597
            11  O6a O    20.7239  -12.0234
            12  O6a O    23.1430  -12.0234
            13  O1a O    20.9298  -20.3870
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    7  12 2
            12    9  13 1


entry: C01063
name: --- - 6-Carboxyhexanoyl-CoA - Pimeloyl-CoA
formula: C28H46N7O19P3S
kcf:
ATOM        58
            1   N4y N    -0.2069    1.8724
            2   C1y C    -0.7759    1.7207
            3   C8y C     0.2586    1.5000
            4   C8x C     0.0103    2.4241
            5   O2x O    -1.2552    2.0655
            6   C1y C    -0.9552    1.1655
            7   C8y C     0.7586    1.8241
            8   N5x N     0.2897    0.9103
            9   N5x N     0.6034    2.3966
            10  C1y C    -1.7379    1.7241
            11  C1y C    -1.5552    1.1655
            12  O1a O    -0.6000    0.6931
            13  C8y C     1.2931    1.5586
            14  C8x C     0.8276    0.6414
            15  C1b C    -2.2931    1.9000
            16  O2b O    -1.8483    0.7448
            17  N5x N     1.3241    0.9690
            18  N1a N     1.8035    1.8552
            19  O2b O    -3.0862    1.5172
            20  P1b P    -2.4724    0.7448
            21  P1b P    -4.0724    1.0966
            22  O1c O    -3.0517    0.7310
            23  O1c O    -2.4793    0.1586
            24  O3b O    -2.4517    1.4621
            25  O2c O    -4.0793   -0.0966
            26  O1c O    -4.0828    1.6759
            27  O3b O    -4.6655    1.1069
            28  P1b P    -4.0793   -1.3103
            29  O2b O    -3.4345   -1.3103
            30  O1c O    -4.0793   -1.9483
            31  O3b O    -4.6586   -1.3103
            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    -2.3379   -0.6655
            37  C5a C    -1.2621   -1.2793
            38  O1a O    -1.7828   -0.3414
            39  N1b N    -0.7103   -0.9552
            40  O5a O    -1.2655   -1.9172
            41  C1b C    -0.1621   -1.2793
            42  C1b C     0.3931   -0.9517
            43  C5a C     0.9448   -1.2724
            44  N1b N     1.5000   -0.9517
            45  O5a O     0.9379   -1.9138
            46  C1b C     2.0552   -1.2690
            47  C1b C     2.6034   -0.9448
            48  S2a S     3.1552   -1.2655
            49  C5a C     3.7103   -0.9414
            50  C1b C     4.2586   -1.2655
            51  O5a O     3.7069   -0.3069
            52  C1b C     4.8172   -0.9379
            53  C1b C     5.3759   -1.2655
            54  C1b C     5.9310   -0.9379
            55  C1b C     6.4897   -1.2655
            56  C6a C     7.0483   -0.9379
            57  O6a O     7.6103   -1.2655
            58  O6a O     7.0483   -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 1
            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: C01064
name: --- - CMP-N-acylneuraminate
formula: C19H28N4O16PR
kcf:
ATOM        41
            1   C1y C     1.8807   -3.2120
            2   C1y C     1.8807   -4.0305
            3   O2x O     2.5855   -2.7989
            4   C1c C     1.1794   -2.7920
            5   C1y C     2.5855   -4.4360
            6   N1b N     1.1794   -4.4360
            7   C1z C     3.2978   -3.2120
            8   C1c C     1.1863   -1.9735
            9   O1a O     0.4775   -3.2085
            10  C1x C     3.2978   -4.0305
            11  O1a O     2.5924   -5.2511
            12  C5a C     1.1863   -5.2511
            13  C6a C     3.7068   -2.5030
            14  C1b C     0.4809   -1.5680
            15  O1a O     1.8911   -1.5749
            16  O5a O     1.8911   -5.6607
            17  R   R     0.4809   -5.6641
            18  O6a O     4.5219   -2.4961
            19  O6a O     3.3047   -1.7948
            20  O1a O     0.4844   -0.7529
            21  O2b O     4.7125   -3.9042
            22  P1b P     5.4941   -3.9045
            23  O2b O     6.2633   -3.9045
            24  O1c O     5.4941   -4.6778
            25  O3b O     5.4941   -3.1278
            26  C1b C     7.0400   -3.9045
            27  C1y C     7.7788   -4.1336
            28  O2x O     8.4024   -3.6790
            29  C1y C     8.0250   -4.8724
            30  C1y C     9.0403   -4.1440
            31  C1y C     8.8121   -4.8724
            32  O1a O     7.5774   -5.4994
            33  N4y N     9.5329   -2.8471
            34  O1a O     9.2659   -5.4925
            35  C8y C     8.8569   -2.4519
            36  C8x C    10.2124   -2.4657
            37  N5x N     8.8603   -1.6752
            38  O5x O     8.1877   -2.8367
            39  C8x C    10.2124   -1.6787
            40  C8y C     9.5363   -1.2875
            41  N1a N     9.5363   -0.5100
BOND        43
            1     7  21 1 #Up
            2     1   2 1
            3     1   3 1
            4     1   4 1 #Down
            5     2   5 1
            6     2   6 1 #Up
            7     3   7 1
            8     4   8 1
            9     4   9 1 #Down
            10    5  10 1
            11    5  11 1 #Down
            12    6  12 1
            13    7  13 1 #Down
            14    8  14 1
            15    8  15 1 #Up
            16   12  16 2
            17   12  17 1
            18   13  18 1
            19   13  19 2
            20   14  20 1
            21    7  10 1
            22   21  22 1
            23   22  23 1
            24   22  24 1
            25   22  25 2
            26   23  26 1
            27   27  26 1 #Up
            28   27  28 1
            29   27  29 1
            30   28  30 1
            31   29  31 1
            32   29  32 1 #Down
            33   30  33 1 #Up
            34   31  34 1 #Down
            35   33  35 1
            36   33  36 1
            37   35  37 1
            38   35  38 2
            39   36  39 2
            40   37  40 2
            41   40  41 1
            42   30  31 1
            43   39  40 1


entry: C01066
name: --- - Cyclohexane-1,3-dione - 1,3-Cyclohexanedione - Dihydroresorcinol
formula: C6H8O2
kcf:
ATOM        8
            1   C1x C    22.7551  -16.1289
            2   C5x C    22.7551  -17.5366
            3   C5x C    21.5329  -15.4313
            4   C1x C    21.5329  -18.2470
            5   O5x O    23.9581  -18.2277
            6   C1x C    20.3298  -16.1289
            7   O5x O    21.5264  -14.1129
            8   C1x C    20.3298  -17.5366
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   8 1


entry: C01067
name: --- - D-Galactose 6-sulfate
formula: C6H12O9S
kcf:
ATOM        16
            1   S4a S    19.1055  -15.2353
            2   O2a O    20.5144  -15.2353
            3   O1d O    19.0992  -16.7078
            4   O3c O    19.0992  -13.7695
            5   O3c O    17.7032  -15.2290
            6   C1b C    21.6522  -14.3283
            7   C1y C    22.8487  -15.0295
            8   C1y C    22.8487  -16.4319
            9   O2x O    24.0645  -14.3283
            10  C1y C    24.0645  -17.1266
            11  O1a O    21.6522  -17.1266
            12  C1y C    25.2868  -15.0295
            13  C1y C    25.2868  -16.4319
            14  O1a O    24.0645  -18.5291
            15  O1a O    26.4963  -14.3283
            16  O1a O    26.4963  -17.1266
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Down
            15   13  16 1 #Down
            16   12  13 1


entry: C01068
name: --- - D-Ribitol 5-phosphate
formula: C5H13O8P
kcf:
ATOM        14
            1   C1c C    23.4374  -15.4518
            2   C1c C    23.4374  -16.8556
            3   C1c C    23.4374  -14.0543
            4   O1a O    24.7649  -15.4518
            5   C1b C    23.4374  -18.2531
            6   O1a O    24.7649  -16.8556
            7   C1b C    23.4374  -12.6505
            8   O1a O    24.7649  -14.0543
            9   O2b O    22.2266  -18.9551
            10  O1a O    24.6481  -11.9550
            11  P1b P    20.8228  -18.9422
            12  O1c O    19.4190  -18.9422
            13  O1c O    20.7592  -17.3984
            14  O3b O    20.8165  -20.4097
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2


entry: C01069
name: --- - Desulfoglucotropeolin
formula: C14H19NO6S
kcf:
ATOM        22
            1   C1y C     0.5931   -0.1862
            2   C1y C     1.2862   -0.5828
            3   O2x O    -0.0931   -0.5793
            4   S2a S     0.5828    0.6793
            5   C1y C     1.2828   -1.3828
            6   O1a O     1.9724   -0.1931
            7   C1y C    -0.0931   -1.3793
            8   C2c C     0.5897    1.4759
            9   C1y C     0.5897   -1.7828
            10  O1a O     1.9690   -1.7897
            11  C1b C    -0.7862   -1.7931
            12  C1b C    -0.1655    1.9069
            13  N2b N     1.2793    1.8759
            14  O1a O     0.5828   -2.5724
            15  O1a O    -1.4862   -1.3966
            16  C8y C    -0.9207    1.4793
            17  O1b O     1.9759    1.4793
            18  C8x C    -0.9172    0.6034
            19  C8x C    -1.6828    1.9103
            20  C8x C    -1.6759    0.1621
            21  C8x C    -2.4448    1.4724
            22  C8x C    -2.4414    0.5966
BOND        23
            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 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   16  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22    7   9 1
            23   21  22 2


entry: C01073
name: --- - N-Acetyl-beta-alanine
formula: C5H9NO3
kcf:
ATOM        9
            1   C6a C    21.0088  -13.6670
            2   C1b C    21.0026  -15.2140
            3   O6a O    22.2337  -13.0294
            4   O6a O    19.8471  -12.9220
            5   C1b C    22.1074  -15.7759
            6   N1b N    22.1011  -17.3036
            7   C5a C    23.2059  -17.8846
            8   C1a C    23.2697  -19.5335
            9   O5a O    24.3803  -17.2537
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2


entry: C01075
name: --- - N-Sulfo-D-glucosamine
formula: C6H13NO8S
kcf:
ATOM        16
            1   C1y C    23.1286  -15.0242
            2   C1y C    21.9524  -15.6928
            3   C1y C    23.1286  -13.6684
            4   N1b N    24.2988  -15.6928
            5   C1y C    20.7885  -15.0242
            6   O1a O    21.9524  -17.0363
            7   O2x O    21.9524  -12.9998
            8   O1a O    24.2988  -12.9998
            9   S4a S    24.2988  -18.0226
            10  C1y C    20.7885  -13.6684
            11  O1a O    19.6307  -15.6928
            12  O1d O    25.5164  -18.0226
            13  O3c O    23.0190  -18.0163
            14  O3c O    24.2925  -19.5059
            15  C1b C    19.6307  -12.9998
            16  O1a O    18.6030  -13.8666
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1


entry: C01076
name: --- - N-Terminal amino acid
formula: C2H3NOR2
kcf:
ATOM        6
            1   C1c C    -0.3586    0.2034
            2   C5a C     0.3586   -0.2034
            3   N1a N    -1.0724   -0.2034
            4   R   R    -0.3586    1.0310
            5   O5a O     0.3586   -1.0310
            6   R   R     1.0724    0.2034
BOND        5
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1


entry: C01077
name: --- - O-Acetyl-L-homoserine
formula: C6H11NO4
kcf:
ATOM        11
            1   C1b C    -0.2586    0.3000
            2   C1c C    -0.9793   -0.1138
            3   C1b C     0.4552   -0.1138
            4   C6a C    -1.6965    0.3000
            5   N1a N    -0.9793   -0.9414
            6   O7a O     1.1724    0.3000
            7   O6a O    -2.4138   -0.1138
            8   O6a O    -1.6965    1.1310
            9   C7a C     1.8931   -0.1138
            10  C1a C     2.6103    0.3000
            11  O7a O     1.8931   -0.9414
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2


entry: C01079
name: --- - Protoporphyrinogen IX
formula: C34H40N4O4
kcf:
ATOM        42
            1   C8y C     0.6655   -0.9483
            2   C8y C     1.3862   -1.3621
            3   C1x C    -0.0655   -1.3724
            4   N4x N     0.6655   -0.1103
            5   C8y C     1.9207   -0.8310
            6   C1b C     1.4931   -2.1862
            7   C8y C    -0.7793   -0.9483
            8   C8y C     1.5103   -0.1138
            9   C1a C     2.7414   -0.9448
            10  C1b C     2.2586   -2.5000
            11  C8y C    -1.5035   -1.3621
            12  N4x N    -0.7793   -0.1103
            13  C1x C     1.9276    0.6138
            14  C6a C     2.3655   -3.3241
            15  C8y C    -2.0276   -0.8207
            16  C1b C    -1.6138   -2.1828
            17  C8y C    -1.6069   -0.1103
            18  C8y C     1.5103    1.3345
            19  O6a O     1.7069   -3.8310
            20  O6a O     3.1310   -3.6414
            21  C1a C    -2.8517   -0.9276
            22  C1b C    -2.3828   -2.4931
            23  C1x C    -2.0172    0.6207
            24  C8y C     1.9241    2.0586
            25  N4x N     0.6759    1.3379
            26  C6a C    -2.5000   -3.3172
            27  C8y C    -1.5966    1.3483
            28  C8y C     1.3966    2.5966
            29  C2b C     2.7483    2.1552
            30  C8y C     0.6793    2.1828
            31  O6a O    -3.2655   -3.6276
            32  O6a O    -1.8414   -3.8276
            33  N4x N    -0.7655    1.3483
            34  C8y C    -2.0103    2.0655
            35  C1a C     1.5138    3.4207
            36  C2a C     3.0655    2.9207
            37  C1x C    -0.0483    2.5931
            38  C8y C    -0.7655    2.1828
            39  C8y C    -1.4828    2.5931
            40  C1a C    -2.8345    2.1724
            41  C2b C    -1.5897    3.4172
            42  C2a C    -0.9345    3.9241
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 2
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   28  35 1
            35   29  36 2
            36   30  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 1
            40   39  41 1
            41   41  42 2
            42    5   8 2
            43   15  17 2
            44   28  30 2
            45   37  38 1
            46   38  39 2


entry: C01080
name: --- - Reduced coenzyme F420
formula: C29H38N5O18P
kcf:
ATOM        53
            1   C8x C     9.7542  -12.4292
            2   C8y C     9.7542  -13.2542
            3   C8x C    10.4704  -13.6667
            4   C8x C    10.4704  -12.0167
            5   C8y C    11.1824  -12.4292
            6   C8y C    11.1788  -13.2542
            7   N1y N    11.8915  -13.6697
            8   C1x C    11.8986  -12.0197
            9   C8y C    12.6113  -12.4353
            10  C8y C    12.6038  -13.2581
            11  N4x N    13.3127  -13.6760
            12  C8y C    14.0290  -13.2710
            13  N4x N    14.0365  -12.4482
            14  C8y C    13.3276  -12.0303
            15  O1a O     9.0399  -13.6670
            16  O5x O    13.3351  -11.2053
            17  O5x O    14.7397  -13.6900
            18  C1b C    11.4792  -14.3792
            19  C1c C    11.8917  -15.0917
            20  C1c C    11.8875  -15.9167
            21  C1c C    11.8833  -16.7417
            22  C1b C    11.8792  -17.5667
            23  O1a O    12.7167  -15.0917
            24  O1a O    12.7125  -15.9167
            25  O1a O    12.7083  -16.7417
            26  O2b O    12.5915  -17.9828
            27  P1b P    13.4125  -17.9792
            28  O2b O    14.2375  -17.9792
            29  O3b O    13.4083  -17.1542
            30  O1c O    13.4083  -18.8042
            31  C1c C    14.9583  -17.5625
            32  C5a C    15.6792  -17.9792
            33  N1b N    16.4000  -17.5625
            34  C1c C    17.1208  -17.9792
            35  C1b C    17.8417  -17.5625
            36  C1b C    18.5625  -17.9792
            37  C5a C    19.2833  -17.5625
            38  N1b N    20.0042  -17.9792
            39  C1c C    20.7250  -17.5625
            40  C1b C    21.4458  -17.9792
            41  C1a C    14.9583  -16.7375
            42  O5a O    15.6750  -18.8042
            43  C6a C    17.1167  -18.8042
            44  O6a O    16.4001  -19.2131
            45  O6a O    17.8290  -19.2203
            46  O5a O    19.2792  -16.7375
            47  C6a C    20.7250  -16.7375
            48  O6a O    21.4395  -16.3250
            49  O6a O    20.0105  -16.3250
            50  C1b C    22.1605  -17.5670
            51  C6a C    22.8748  -17.9799
            52  O6a O    23.5895  -17.5678
            53  O6a O    22.8744  -18.8049
BOND        55
            1     9  10 2
            2    22  26 1
            3    10  11 1
            4    26  27 1
            5    11  12 1
            6    27  28 1
            7    12  13 1
            8    27  29 2
            9    13  14 1
            10   27  30 1
            11   14   9 1
            12   28  31 1
            13    5   6 2
            14   31  32 1
            15    2  15 1
            16   32  33 1
            17    6   7 1
            18   33  34 1
            19   14  16 2
            20   34  35 1
            21    7  10 1
            22   35  36 1
            23   12  17 2
            24   36  37 1
            25    9   8 1
            26   37  38 1
            27    7  18 1
            28   38  39 1
            29    8   5 1
            30   39  40 1
            31   18  19 1
            32   31  41 1 #Up
            33    5   4 1
            34   32  42 2
            35   19  20 1
            36   34  43 1 #Down
            37    4   1 2
            38   43  44 2
            39   20  21 1
            40   43  45 1
            41   37  46 2
            42   21  22 1
            43   39  47 1 #Down
            44    1   2 1
            45   47  48 1
            46   19  23 1
            47   47  49 2
            48    2   3 2
            49   40  50 1
            50   20  24 1
            51   50  51 1
            52    3   6 1
            53   51  52 1
            54   21  25 1
            55   51  53 2


entry: C01081
formula: C12H18N4O4PS
name:
--- 
- Thiamin monophosphate
- Thiamine monophosphate
- Thiamin phosphate
- Thiamine phosphate
- TMP

kcf:
ATOM        22
            1   N5y N    -0.4241   -0.3586 #+
            2   C8y C    -0.0724    0.3759
            3   C1b C    -1.1379    0.0586
            4   C8x C     0.1345   -0.9862
            5   C8y C     0.7448    0.2724
            6   C1a C    -0.4621    1.0966
            7   C8y C    -1.8483   -0.3586
            8   S2x S     0.8931   -0.5414
            9   C1b C     1.3035    0.8655
            10  C8y C    -1.8483   -1.1862
            11  C8x C    -2.5655    0.0517
            12  C1b C     2.1069    0.6759
            13  N5x N    -2.5655   -1.6069
            14  N1a N    -1.1345   -1.5966
            15  N5x N    -3.2759   -0.3586
            16  O2b O     2.6655    1.2724
            17  C8y C    -3.2759   -1.1862
            18  P1b P     3.4862    1.2759
            19  C1a C    -3.9897   -1.5966
            20  O1c O     4.3069    1.2759
            21  O1c O     3.4862    2.0966
            22  O3b O     3.4862    0.4552
BOND        23
            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 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   18  22 2
            22    5   8 1
            23   15  17 1


entry: C01083
name: --- - alpha,alpha-Trehalose - alpha,alpha'-Trehalose - Trehalose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C     0.7138    0.4172
            2   O2a O     0.0000    0.0000
            3   O2x O     1.4345    0.0000
            4   C1y C     0.7138    1.2448
            5   C1y C    -0.7138   -0.4172
            6   C1y C     2.1483    0.4172
            7   C1y C     1.4345    1.6552
            8   O1a O     0.0000    1.6552
            9   O2x O    -1.4345    0.0000
            10  C1y C    -0.7138   -1.2448
            11  C1y C     2.1483    1.2448
            12  C1b C     2.8655    0.0000
            13  O1a O     1.4345    2.4828
            14  C1y C    -2.1483   -0.4172
            15  C1y C    -1.4345   -1.6552
            16  O1a O     0.0000   -1.6552
            17  O1a O     2.8655    1.6552
            18  O1a O     3.4931    0.5379
            19  C1y C    -2.1483   -1.2448
            20  C1b C    -2.8655    0.0000
            21  O1a O    -1.4345   -2.4828
            22  O1a O    -2.8655   -1.6552
            23  O1a O    -3.4931   -0.5414
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Down
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   14  20 1 #Up
            20   15  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    7  11 1
            24   15  19 1


entry: C01086
name: --- - (3R)-3-Hydroxyacyl-CoA - (R)-3-Hydroxyacyl-CoA
formula: C24H39N7O18P3SR
kcf:
ATOM        54
            1   N4y N     0.6966    2.2586
            2   C1y C    -0.1724    1.6655
            3   C8y C     2.0103    2.2586
            4   C8x C     0.6966    3.0172
            5   O2x O    -0.7931    2.1172
            6   C1y C    -0.4000    0.9621
            7   C8y C     2.0103    3.0172
            8   N5x N     2.6586    1.8759
            9   N5x N     1.3552    3.3966
            10  C1y C    -1.4034    1.6793
            11  C1y C    -1.1655    0.9621
            12  O1a O     0.0414    0.3552
            13  C8y C     2.6586    3.3897
            14  C8x C     3.3172    2.2586
            15  C1b C    -2.1069    1.9000
            16  O2b O    -1.6035    0.3552
            17  N5x N     3.3172    3.0172
            18  N1a N     2.6586    4.1414
            19  O2b O    -3.1310    1.4138
            20  P1b P    -2.2828    0.3517
            21  P1b P    -4.3276    1.4000
            22  O1c O    -2.2897    1.1448
            23  O1c O    -2.9103    0.3517
            24  O3b O    -2.2828   -0.3690
            25  O2c O    -4.3345   -0.2345
            26  O1c O    -4.3414    2.1345
            27  O3b O    -5.0828    1.4138
            28  P1b P    -4.3241   -1.6897
            29  O2b O    -3.5517   -1.7000
            30  O1c O    -4.3241   -2.4552
            31  O3b O    -5.0862   -1.7035
            32  C1b C    -2.9069   -1.3276
            33  C1d C    -2.2552   -1.7035
            34  C1c C    -1.6069   -1.3276
            35  C1a C    -2.2552   -2.4517
            36  C1a C    -2.2621   -0.8724
            37  C5a C    -0.9552   -1.7035
            38  O1a O    -1.6069   -0.5759
            39  N1b N    -0.3069   -1.3276
            40  O5a O    -0.9552   -2.4517
            41  C1b C     0.3414   -1.7035
            42  C1b C     0.9931   -1.3276
            43  C5a C     1.6414   -1.7000
            44  N1b N     2.2897   -1.3276
            45  O5a O     1.6414   -2.4517
            46  C1b C     2.9414   -1.7000
            47  C1b C     3.5897   -1.3276
            48  S2a S     4.2379   -1.7000
            49  C5a C     4.8897   -1.3276
            50  C1b C     5.5379   -1.7000
            51  O5a O     4.8897   -0.5759
            52  C1c C     5.5379   -2.4483
            53  O1a O     4.8862   -2.8241
            54  R   R     6.1897   -2.8207
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1 #Up
            53   52  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C01087
name: --- - (R)-2-Hydroxyglutarate
formula: C5H8O5
kcf:
ATOM        10
            1   C1c C    23.3536  -15.8210
            2   C1b C    22.1378  -16.5223
            3   C6a C    24.5630  -16.5223
            4   O1a O    23.3536  -14.3487
            5   C1b C    20.9284  -15.8210
            6   O6a O    24.5565  -17.9883
            7   O6a O    25.7025  -15.8147
            8   C6a C    19.7126  -16.5223
            9   O6a O    18.5031  -15.8147
            10  O6a O    19.7189  -17.9883
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C01088
name: --- - (R)-3,3-Dimethylmalate
formula: C6H10O5
kcf:
ATOM        11
            1   C1d C    22.8229  -15.6509
            2   C1c C    21.6201  -16.3447
            3   C6a C    24.0194  -16.3447
            4   C1a C    23.6820  -14.5117
            5   C1a C    22.1229  -14.4609
            6   C6a C    20.4237  -15.6509
            7   O1a O    21.6201  -18.0056
            8   O6a O    24.0131  -18.0056
            9   O6a O    25.0760  -15.7146
            10  O6a O    19.6984  -14.4734
            11  O6a O    19.2274  -16.3447
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 2
            9     6  10 1
            10    6  11 2


entry: C01089
name: --- - (R)-3-Hydroxybutanoate - (R)-3-Hydroxybutanoic acid - (R)-3-Hydroxybutyric acid
formula: C4H8O3
kcf:
ATOM        7
            1   C1c C    -0.6586   -0.0310
            2   C1b C    -0.0069   -0.5276
            3   C1a C    -1.2586   -0.5655
            4   O1a O    -0.6897    0.8414
            5   C6a C     0.6414   -0.0310
            6   O6a O     1.2931   -0.4897
            7   O6a O     0.6793    0.8069
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     5   6 1
            6     5   7 2


entry: C01090
name: --- - 16alpha-Hydroxysteroid
formula: C19H32O2
kcf:
ATOM        21
            1   C1y C    22.7858  -16.8815
            2   C1y C    21.5676  -16.1835
            3   C1y C    24.0107  -16.1708
            4   C1x C    22.8112  -18.3219
            5   C1z C    20.3555  -16.8942
            6   C1x C    21.5803  -14.6922
            7   C1z C    24.0107  -14.7557
            8   C1x C    25.3494  -16.6024
            9   C1x C    21.5739  -18.9882
            10  C1y C    20.3555  -18.2902
            11  C1x C    19.1435  -16.2025
            12  C1a C    20.3619  -15.5107
            13  C1x C    22.7796  -14.0577
            14  C1x C    25.3621  -14.3242
            15  C1a C    24.0042  -13.4424
            16  C1y C    26.1744  -15.4791
            17  C1x C    19.1435  -18.9947
            18  C1x C    17.9505  -16.8942
            19  O1a O    27.5577  -15.4918
            20  C1y C    17.9505  -18.2902
            21  O1a O    16.7512  -18.9755
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   20  21 1
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C01091
name: --- - Deacetylvindoline - 17-O-Deacetylvindoline - Desacetylvindoline
formula: C23H30N2O5
kcf:
ATOM        30
            1   C1z C     8.3016   -7.6210
            2   C1y C     8.9755   -7.2208
            3   C1y C     8.3016   -8.4129
            4   C8y C     6.9253   -7.6210
            5   C1x C     7.7290   -6.9763
            6   C1z C     9.6848   -7.6176
            7   N1y N     8.9790   -6.4599
            8   C1z C     8.9970   -8.8165
            9   N1y N     7.6138   -8.8165
            10  C8y C     6.9253   -8.4129
            11  C8x C     6.2375   -7.2277
            12  C1x C     8.1642   -6.3230
            13  C1y C     9.6883   -8.4164
            14  C2x C    10.3802   -7.2105
            15  C1b C    10.3595   -8.0066
            16  C1x C     9.6779   -6.0081
            17  C7a C     9.3792   -9.4905
            18  O1a O     8.4023   -9.8279
            19  C1a C     7.2867   -9.7582
            20  C8x C     6.2375   -8.8199
            21  C8x C     5.5559   -7.6210
            22  O1a O    10.3595   -8.7883
            23  C2x C    10.3836   -6.4040
            24  C1a C    11.0404   -7.6141
            25  O7a O    10.1642   -9.4940
            26  O7a O     8.9866  -10.1645
            27  C8y C     5.5559   -8.4129
            28  C1a C    10.5574  -10.1790
            29  O2a O     4.8750   -8.8061
            30  C1a C     4.1934   -8.4095
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   11  21 2
            21   13  22 1 #Up
            22   14  23 2
            23   15  24 1
            24   17  25 1
            25   17  26 2
            26   20  27 2
            27   25  28 1
            28   27  29 1
            29   29  30 1
            30    7  12 1
            31    8  13 1
            32    9  10 1
            33   16  23 1
            34   21  27 1


entry: C01092
name: --- - 8-Amino-7-oxononanoate - 8-Amino-7-oxononanoic acid
formula: C9H17NO3
kcf:
ATOM        13
            1   C1b C    20.3270  -16.5126
            2   C5a C    19.1109  -15.8113
            3   C1b C    21.5368  -15.8113
            4   C1c C    17.9012  -16.5126
            5   O5a O    19.1109  -14.4149
            6   C1b C    22.7465  -16.5126
            7   C1a C    17.9012  -17.9153
            8   N1a N    16.6914  -15.8113
            9   C1b C    23.9626  -15.8113
            10  C1b C    25.1724  -16.5126
            11  C6a C    26.3885  -15.8113
            12  O6a O    27.5983  -16.5191
            13  O6a O    26.3822  -14.4149
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2


entry: C01093
name: --- - Cellobiono-1,5-lactone - Cellobiose-1,5-lactone
formula: C12H20O11
kcf:
ATOM        23
            1   C1y C    24.4199  -14.7328
            2   C1y C    24.4199  -13.3952
            3   O2a O    22.8417  -16.0028
            4   C1y C    25.5850  -15.4048
            5   O7x O    25.5850  -12.7231
            6   C1b C    23.2732  -12.7231
            7   C1y C    20.7950  -16.3417
            8   C1y C    26.7563  -14.7328
            9   O1a O    25.5850  -16.8126
            10  C7x C    26.7563  -13.3952
            11  O1a O    22.2499  -13.5863
            12  O2x O    19.6237  -15.6699
            13  C1y C    20.7950  -17.6795
            14  O1a O    27.9151  -15.4048
            15  O7x O    27.8451  -12.7931
            16  C1y C    18.4647  -16.3417
            17  C1y C    19.6237  -18.3576
            18  O1a O    21.9601  -18.3576
            19  C1y C    18.4647  -17.6795
            20  C1b C    17.3182  -15.6760
            21  O1a O    19.6237  -19.7654
            22  O1a O    17.3182  -18.3576
            23  O1a O    16.2886  -16.5391
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1


entry: C01094
name: --- - D-Fructose 1-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1z C    21.8368  -15.8996
            2   C1y C    21.4181  -17.2066
            3   O2x O    20.6713  -15.0689
            4   C1b C    23.1719  -14.6980
            5   O1a O    23.1180  -16.3696
            6   C1y C    20.0017  -17.2066
            7   O1a O    22.2423  -18.3527
            8   C1y C    19.5447  -15.8802
            9   O2b O    24.6631  -15.1376
            10  O1a O    19.1905  -18.3590
            11  C1b C    18.2182  -15.4553
            12  P1b P    26.0601  -15.1376
            13  O1a O    17.3685  -16.5821
            14  O1c O    27.4573  -15.1376
            15  O1c O    26.0601  -13.7404
            16  O3b O    26.0537  -16.5411
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1 #Either
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    6   8 1


entry: C01095
name: --- - D-Ribose 5-diphosphate
formula: C5H12O11P2
kcf:
ATOM        18
            1   C1y C    24.2401  -15.3483
            2   C1y C    24.6840  -16.6860
            3   C1b C    22.9153  -14.9366
            4   O2x O    25.3721  -14.5379
            5   C1y C    26.1053  -16.6860
            6   O1a O    23.8800  -17.8245
            7   O2b O    22.0728  -16.0492
            8   C1y C    26.5298  -15.3740
            9   O1a O    26.9351  -17.8116
            10  P1b P    20.6706  -16.0429
            11  O1a O    27.8612  -14.9495
            12  O2c O    19.2685  -16.0429
            13  O1c O    20.6706  -17.5086
            14  O3b O    20.6642  -14.6408
            15  P1b P    17.8728  -16.0429
            16  O1c O    17.8728  -17.5086
            17  O1c O    16.4708  -16.0429
            18  O3b O    17.8728  -14.6408
BOND        18
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1 #Up
            11   10  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    5   8 1


entry: C01096
name: --- - Sorbitol 6-phosphate - D-Sorbitol 6-phosphate
formula: C6H15O9P
kcf:
ATOM        16
            1   C1c C     0.3034    0.1862
            2   C1c C     0.3034    0.9379
            3   C1c C     0.3034   -0.5621
            4   O1a O     1.0517    0.1862
            5   C1c C     0.3034    1.6862
            6   O1a O    -0.4483    0.9379
            7   C1b C     0.3034   -1.3138
            8   O1a O     1.0517   -0.5621
            9   C1b C     0.3034    2.4379
            10  O1a O     1.0517    1.6862
            11  O2b O    -0.3448   -1.6897
            12  O1a O     0.9517    2.8103
            13  P1b P    -1.0966   -1.6828
            14  O1c O    -1.8483   -1.6828
            15  O1c O    -1.0931   -0.9345
            16  O3b O    -1.1000   -2.4345
BOND        15
            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     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2


entry: C01097
name: --- - D-Tagatose 6-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1y C    22.5618  -15.4048
            2   O2x O    23.7091  -14.5721
            3   C1y C    22.9946  -16.7686
            4   C1b C    21.2046  -14.9589
            5   C1z C    24.8698  -15.4048
            6   C1y C    24.4239  -16.7686
            7   O1a O    22.1487  -17.9160
            8   O2b O    20.1425  -15.9096
            9   C1b C    25.6172  -14.4059
            10  O1a O    26.0652  -15.7678
            11  O1a O    25.2632  -17.9226
            12  P1b P    18.7130  -15.9031
            13  O1a O    26.9438  -14.5479
            14  O1c O    17.2904  -15.9031
            15  O1c O    18.7197  -14.4103
            16  O3b O    18.7130  -17.3324
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    5   6 1


entry: C01099
name: --- - L-Fuculose 1-phosphate
formula: C6H13O8P
kcf:
ATOM        15
            1   P1b P    24.5481  -14.8043
            2   O2b O    23.1555  -14.7407
            3   O1c O    25.9405  -14.8043
            4   O1c O    24.5481  -13.3418
            5   O3b O    24.5481  -16.2033
            6   C1y C    21.9491  -15.4402
            7   C1y C    21.9491  -16.8520
            8   O2x O    20.7234  -14.7472
            9   C1y C    20.7234  -17.5644
            10  O1a O    23.1555  -17.5515
            11  C1y C    19.5169  -15.4402
            12  C1y C    19.5169  -16.8520
            13  O1a O    20.7171  -18.9633
            14  C1a C    18.3041  -14.7472
            15  O1a O    18.3041  -17.5450
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Down
            13   11  14 1 #Down
            14   12  15 1 #Down
            15   11  12 1


entry: C01100
name: --- - L-Histidinol phosphate
formula: C6H12N3O4P
kcf:
ATOM        14
            1   C8y C     6.3565   -5.8176
            2   C1b C     5.6572   -5.4182
            3   C8x C     6.3565   -6.5513
            4   N5x N     7.6309   -5.8176
            5   C1c C     4.9544   -5.8176
            6   N4x N     6.9902   -6.9203
            7   C8x C     7.6309   -6.5513
            8   C1b C     4.2544   -5.4182
            9   O2b O     3.5517   -5.8176
            10  P1b P     2.7292   -5.8167
            11  O1c O     2.7250   -4.9958
            12  O1c O     1.9083   -5.8167
            13  O3b O     2.7250   -6.6375
            14  N1a N     4.9527   -6.6384
BOND        14
            1     3   6 1
            2     4   7 2
            3     5   8 1
            4     8   9 1
            5     6   7 1
            6     9  10 1
            7     1   2 1
            8    10  11 1
            9     1   3 2
            10   10  12 1
            11    1   4 1
            12   10  13 2
            13    2   5 1
            14    5  14 1 #Down


entry: C01101
name: --- - L-Ribulose 5-phosphate
formula: C5H11O8P
kcf:
ATOM        14
            1   C1c C    12.9176   -9.7335
            2   C1c C    13.6366  -10.1469
            3   C5a C    12.2026  -10.1469
            4   O1a O    12.9176   -8.9060
            5   C1b C    14.3551   -9.7335
            6   O1a O    13.6366  -10.9742
            7   C1b C    11.4801   -9.7335
            8   O5a O    12.2026  -10.9742
            9   O2b O    15.0741  -10.1469
            10  O1a O    10.7651  -10.1469
            11  P1b P    15.9016  -10.1434
            12  O1c O    16.7324  -10.1434
            13  O1c O    15.9016   -9.3125
            14  O3b O    15.9016  -10.9708
BOND        13
            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     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2


entry: C01102
name: --- - O-Phospho-L-homoserine
formula: C4H10NO6P
kcf:
ATOM        12
            1   P1b P    24.5910  -17.2252
            2   O2b O    23.1937  -17.2316
            3   O1c O    25.9947  -17.2252
            4   O1c O    24.5910  -15.7579
            5   O3b O    24.5974  -18.6289
            6   C1b C    23.1937  -15.8344
            7   C1b C    21.9767  -15.1325
            8   C1c C    20.7661  -15.8344
            9   C6a C    19.5555  -15.1325
            10  N1a N    20.7661  -17.2316
            11  O6a O    18.3449  -15.8408
            12  O6a O    19.5555  -13.8751
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1 #Down
            10    9  11 1
            11    9  12 2


entry: C01103
name: --- - Orotidine 5'-phosphate - Orotidylic acid
formula: C10H13N2O11P
kcf:
ATOM        24
            1   C1y C    22.9176  -18.0836
            2   N4y N    24.2702  -15.9741
            3   O2x O    21.8195  -17.2955
            4   C1y C    22.5020  -19.3740
            5   C8y C    25.4615  -15.2790
            6   C8y C    23.1039  -15.2790
            7   C1y C    20.7337  -18.0836
            8   C1y C    21.1432  -19.3740
            9   O1a O    23.2962  -20.4660
            10  C8x C    25.4615  -13.9141
            11  C6a C    26.6280  -15.9554
            12  N4x N    23.1039  -13.9141
            13  O5x O    21.9374  -15.9493
            14  C1b C    19.4493  -17.6617
            15  O1a O    20.3429  -20.4660
            16  C8y C    24.2765  -13.2440
            17  O6a O    26.6280  -17.3018
            18  O6a O    27.6544  -15.2729
            19  O2b O    19.1764  -16.3401
            20  O5x O    24.2702  -12.1015
            21  P1b P    17.8238  -16.3401
            22  O1c O    16.4713  -16.3401
            23  O1c O    17.8238  -14.8475
            24  O3b O    17.8175  -17.6865
BOND        25
            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    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1 #Up
            14    8  15 1 #Down
            15   10  16 1
            16   11  17 1
            17   11  18 2
            18   14  19 1
            19   16  20 2
            20   19  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24    7   8 1
            25   12  16 1


entry: C01104
name: --- - Trimethylamine N-oxide - (CH3)3NO
formula: C3H9NO
kcf:
ATOM        5
            1   N1d N     0.0483    0.0000 #+
            2   C1a C    -0.4690    0.3000
            3   C1a C    -0.5483   -0.5552
            4   C1a C     0.0483    0.8414
            5   O0  O     0.9207   -0.5828 #-
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1


entry: C01107
name: --- - (R)-5-Phosphomevalonate - (R)-5-Phosphomevaloonic acid - (R)-Mevalonic acid 5-phosphate
formula: C6H13O7P
kcf:
ATOM        14
            1   C1b C    18.9982  -16.1892
            2   C1d C    20.1998  -15.4962
            3   C6a C    18.9982  -17.5751
            4   C1b C    21.3569  -16.2528
            5   C1a C    20.1998  -14.1167
            6   O1a O    18.8392  -14.6381
            7   O6a O    17.7967  -18.2616
            8   O6a O    20.1998  -18.2616
            9   C1b C    22.5900  -15.6297
            10  O2b O    23.7471  -16.3863
            11  P1b P    25.1202  -16.3799
            12  O1c O    25.1202  -15.0005
            13  O1c O    25.1139  -17.7659
            14  O3b O    26.5062  -16.3799
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2


entry: C01108
name: --- - 1,2,3-Trihydroxybenzene - Pyrogallol - Pyrogallic acid - 1,2,3-Benzenetriol
formula: C6H6O3
kcf:
ATOM        9
            1   C8y C    22.7283  -16.1232
            2   C8y C    22.7283  -17.5310
            3   C8y C    21.5061  -15.4321
            4   O1a O    23.9314  -15.4256
            5   C8x C    21.5061  -18.2414
            6   O1a O    23.9377  -18.2286
            7   C8x C    20.3029  -16.1232
            8   O1a O    21.5061  -14.0371
            9   C8x C    20.3029  -17.5310
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     3   8 1
            8     5   9 2
            9     7   9 1


entry: C01109
name: --- - 4-Methylene-L-glutamine
formula: C6H10N2O3
kcf:
ATOM        11
            1   C2c C    20.8415  -16.5488
            2   C5a C    19.9510  -15.4519
            3   C1b C    22.1578  -16.0649
            4   C2a C    20.3909  -17.8273
            5   N1a N    18.5704  -15.6907
            6   O5a O    20.3715  -14.2498
            7   C1c C    23.3190  -16.8521
            8   C6a C    24.6353  -16.3938
            9   N1a N    23.2934  -18.2704
            10  O6a O    25.7773  -17.2068
            11  O6a O    24.6353  -15.1273
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2


entry: C01110
formula: C5H9NO3
name:
--- 
- 5-Amino-2-oxopentanoic acid
- 5-Amino-2-oxopentanoate
- 2-Oxo-5-amino-pentanoate
- 2-Oxo-5-aminopentanoate
- alpha-Keto-delta-aminopentanoate
- 2-Oxo-5-aminovalerate

kcf:
ATOM        9
            1   C5a C    23.3515  -16.5491
            2   C6a C    24.5623  -15.8536
            3   C1b C    22.1343  -15.8536
            4   O5a O    23.3515  -17.9530
            5   O6a O    25.7729  -16.5556
            6   O6a O    24.5558  -14.5897
            7   C1b C    20.9236  -16.5491
            8   C1b C    19.7128  -15.8536
            9   N1a N    18.4956  -16.5491
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 1
            8     8   9 1


entry: C01111
name: --- - 7,8-Dihydroxykynurenate
formula: C10H7NO5
kcf:
ATOM        16
            1   C8y C    21.8032  -16.7986
            2   C8y C    21.8032  -15.3349
            3   N5x N    23.0806  -17.5369
            4   C8y C    20.5326  -17.5369
            5   C8y C    23.0673  -14.5898
            6   C8x C    20.5326  -14.6099
            7   C8y C    24.3246  -16.7253
            8   C8y C    19.2819  -16.7986
            9   O1a O    20.5261  -18.9872
            10  C8x C    24.3512  -15.3284
            11  O1a O    23.1306  -13.5004
            12  C8x C    19.2819  -15.3349
            13  C6a C    25.1297  -17.2443
            14  O1a O    18.0959  -17.4457
            15  O6a O    25.1229  -18.8358
            16  O6a O    26.1662  -16.5905
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 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14   13  15 1
            15   13  16 2
            16    7  10 1
            17    8  12 1


entry: C01112
name: --- - D-Arabinose 5-phosphate
formula: C5H11O8P
kcf:
ATOM        14
            1   C1c C    20.8652  -15.1856
            2   C1c C    20.8652  -16.5400
            3   C1c C    20.8652  -13.8378
            4   C1b C    20.8652  -18.3788
            5   C4a C    20.8652  -12.4835
            6   O1a O    19.5172  -13.8378
            7   O2b O    22.0082  -19.2422
            8   O4a O    22.0392  -11.8064
            9   P1b P    23.3500  -19.2422
            10  O1c O    24.7041  -19.2422
            11  O1c O    23.3500  -17.8879
            12  O3b O    23.3438  -20.5901
            13  O1a O    22.2456  -15.1733
            14  O1a O    22.2456  -16.5211
BOND        13
            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     5   8 2
            8     7   9 1
            9     9  10 1
            10    9  11 1
            11    9  12 2
            12    1  13 1
            13    2  14 1


entry: C01113
name: --- - D-Galactose 6-phosphate - 6-Phospho-D-galactose
formula: C6H13O9P
kcf:
ATOM        16
            1   P1b P    -1.9862    0.3069
            2   O2b O    -1.1586    0.3034
            3   O1c O    -1.9931   -0.5207
            4   O1c O    -2.8138    0.3069
            5   O3b O    -1.9931    1.1310
            6   C1b C    -0.5276    0.8414
            7   C1y C     0.1862    0.4241
            8   C1y C     0.1862   -0.4034
            9   O2x O     0.9000    0.8414
            10  C1y C     0.9000   -0.8172
            11  O1a O    -0.5276   -0.8172
            12  C1y C     1.6207    0.4241
            13  C1y C     1.6207   -0.4000
            14  O1a O     0.9034   -1.6448
            15  O1a O     2.3414    0.8414
            16  O1a O     2.3379   -0.8172
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Either
            15   13  16 1 #Down
            16   12  13 1


entry: C01114
name: --- - L-Arabinono-1,4-lactone
formula: C5H8O5
kcf:
ATOM        10
            1   C1y C    21.5518  -15.3869
            2   C1y C    21.9762  -16.7246
            3   O7x O    22.6773  -14.5765
            4   C1b C    20.2205  -14.9495
            5   C1y C    23.3848  -16.7246
            6   O1a O    21.1465  -17.8566
            7   C7x C    23.8158  -15.3869
            8   O1a O    19.1784  -15.8821
            9   O1a O    24.2081  -17.8566
            10  O7x O    24.9307  -14.9495
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 2
            10    5   7 1


entry: C01115
name: --- - L-Galactono-1,4-lactone
formula: C6H10O6
kcf:
ATOM        12
            1   C1y C    -0.2793    0.0931
            2   C1y C    -0.0241   -0.7000
            3   O7x O     0.3862    0.5759
            4   C1c C    -1.0621    0.3517
            5   C1y C     0.8103   -0.7000
            6   O1a O    -0.5172   -1.3655
            7   C7x C     1.0655    0.0931
            8   C1b C    -1.2310    1.1586
            9   O1a O    -1.6793   -0.1966
            10  O1a O     1.2966   -1.3655
            11  O7x O     1.8552    0.3552
            12  O1a O    -0.6138    1.7069
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    8  12 1
            12    5   7 1


entry: C01117
name: --- - Nucleoside 5'-phosphate
formula: C5H10O7PR
kcf:
ATOM        14
            1   P1b P    -1.5690    0.9379
            2   O2b O    -0.7448    0.9345
            3   O1c O    -2.3966    0.9379
            4   O1c O    -1.5690    1.7621
            5   O3b O    -1.5759    0.1103
            6   C1b C    -0.5759    0.1241
            7   C1y C     0.2103   -0.1310
            8   C1y C     0.4586   -0.9241
            9   O2x O     0.8724    0.3483
            10  C1y C     1.2862   -0.9241
            11  O1a O    -0.0310   -1.5862
            12  C1y C     1.5448   -0.1310
            13  O1a O     1.7724   -1.5897
            14  R   R     2.3241    0.1241
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1


entry: C01118
name: --- - O-Succinyl-L-homoserine
formula: C8H13NO6
kcf:
ATOM        15
            1   C7a C    20.4491  -16.1752
            2   O7a O    21.6527  -15.4773
            3   C1b C    19.2454  -15.4773
            4   O7a O    20.4491  -17.5643
            5   C1b C    22.8626  -16.1687
            6   C1b C    18.0355  -16.1752
            7   C1b C    24.0663  -15.4773
            8   C6a C    18.0355  -17.5643
            9   C1c C    25.2697  -16.1687
            10  O6a O    16.7094  -17.9800
            11  O6a O    19.2454  -18.2557
            12  C6a C    26.4798  -15.4708
            13  N1a N    25.2762  -17.5643
            14  O6a O    27.6834  -16.1687
            15  O6a O    26.4798  -14.2917
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12    9  13 1 #Up
            13   12  14 1
            14   12  15 2


entry: C01119
name: --- - Oxidized dithiothreitol
formula: C4H8O2S2
kcf:
ATOM        8
            1   S3x S     8.8417   -8.2292
            2   S3x S     8.8417   -9.0583
            3   C1x C     9.5620   -9.4750
            4   C1y C    10.2740   -9.0583
            5   C1y C    10.2740   -8.2292
            6   C1x C     9.5620   -7.8167
            7   O1a O    10.9930   -9.4745
            8   O1a O    10.9930   -7.8172
BOND        8
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   1 1
            6     4   7 1 #Up
            7     1   2 1
            8     5   8 1 #Down


entry: C01120
name: --- - Sphinganine 1-phosphate - Dihydrosphingosine 1-phosphate
formula: C18H40NO5P
kcf:
ATOM        25
            1   C1c C    18.2886   -9.1161
            2   C1c C    19.5161   -9.7973
            3   N1a N    18.2763   -7.7166
            4   C1b C    17.0855   -9.8281
            5   C1b C    20.7253   -9.0916
            6   O1a O    19.5283  -11.2029
            7   O2b O    15.8701   -9.1407
            8   C1b C    21.9406   -9.7727
            9   C1b C    23.1497   -9.0670
            10  C1b C    24.3712   -9.7483
            11  C1b C    25.5804   -9.0424
            12  C1b C    26.7957   -9.7238
            13  C1b C    28.0110   -9.0178
            14  C1b C    29.2263   -9.6992
            15  C1b C    30.4354   -8.9872
            16  C1b C    31.6569   -9.6747
            17  C1b C    32.8661   -8.9627
            18  C1b C    34.0875   -9.6501
            19  C1b C    35.2906   -8.9381
            20  C1b C    36.5181   -9.6255
            21  C1a C    37.7212   -8.9136
            22  P1b P    14.4701   -9.1407
            23  O1c O    14.4701   -7.7407
            24  O1c O    13.0701   -9.1407
            25  O3b O    14.4701  -10.5407
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    7  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2


entry: C01121
name: --- - Streptidine 6-phosphate
formula: C8H21N6O7P
kcf:
ATOM        22
            1   C1y C     0.7172    0.0069
            2   C1y C     0.0069    0.4172
            3   C1y C     0.7172   -0.8103
            4   O2b O     1.4276    0.4138
            5   C1y C    -0.7000    0.0069
            6   N1b N     0.0000    1.2310
            7   C1y C     0.0069   -1.2172
            8   O1a O     1.4207   -1.2172
            9   P1b P     2.2414    0.4172
            10  C1y C    -0.7000   -0.8103
            11  O1a O    -1.4069    0.4069
            12  C2c C    -0.7034    1.6414
            13  O1a O     0.0000   -2.1759
            14  O1c O     2.2379   -0.4000
            15  O1c O     3.0586    0.4172
            16  O3b O     2.2379    1.2310
            17  N1b N    -1.4069   -1.2172
            18  N1a N    -1.4069    1.2310
            19  N2a N    -0.7034    2.4586 #+
            20  C2c C    -2.1138   -0.8138
            21  N1a N    -2.8207   -1.2207
            22  N2a N    -2.1138    0.0000 #+
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Down
            13    9  14 1
            14    9  15 1
            15    9  16 2
            16   10  17 1 #Up
            17   12  18 1
            18   12  19 2
            19   17  20 1
            20   20  21 1
            21   20  22 2
            22    7  10 1


entry: C01122
name: --- - cis-2,3-Dehydroacyl-CoA
formula: C24H37N7O17P3SR
kcf:
ATOM        53
            1   N4y N     0.8207    3.1034
            2   C1y C     0.5448    1.3483
            3   C8y C    -0.4828    3.1000
            4   C8x C     0.8310    3.8586
            5   C1y C     0.3207    0.6448
            6   O2x O    -0.0724    1.7966
            7   C8y C    -0.4828    3.8586
            8   N5x N    -1.1414    2.7172
            9   N5x N     0.1724    4.2414
            10  C1y C    -0.4448    0.6448
            11  O1a O     0.7621    0.0379
            12  C1y C    -0.6828    1.3586
            13  C8y C    -1.1414    4.2345
            14  C8x C    -1.7897    3.1000
            15  O2b O    -0.8310    0.1069
            16  C1b C    -1.3862    1.5793
            17  N5x N    -1.7897    3.8586
            18  N1a N    -1.1414    4.9862
            19  P1b P    -1.6276    0.1103
            20  O2b O    -2.4138    1.0966
            21  O1c O    -1.5690    0.8241
            22  O1c O    -2.3621    0.0931
            23  O3b O    -1.6345   -0.6414
            24  P1b P    -3.6103    1.0828
            25  O2c O    -3.6103   -0.5069
            26  O1c O    -3.6207    1.8138
            27  O3b O    -4.3621    1.0931
            28  P1b P    -3.6034   -2.0345
            29  O2b O    -2.7690   -2.0345
            30  O1c O    -3.6172   -2.9207
            31  O3b O    -4.3000   -2.0379
            32  C1b C    -2.1759   -1.6448
            33  C1d C    -1.5276   -2.0207
            34  C1c C    -0.8793   -1.6448
            35  C1a C    -1.5241   -2.6000
            36  C1a C    -1.5172   -1.3379
            37  C5a C    -0.2276   -2.0207
            38  O1a O    -0.8793   -0.8966
            39  N1b N     0.4207   -1.6448
            40  O5a O    -0.2276   -2.7690
            41  C1b C     1.0690   -2.0207
            42  C1b C     1.7207   -1.6448
            43  C5a C     2.3690   -2.0207
            44  N1b N     3.0172   -1.6448
            45  O5a O     2.3690   -2.7690
            46  C1b C     3.6690   -2.0207
            47  C1b C     4.3172   -1.6448
            48  S2a S     4.9690   -2.0207
            49  C5a C     5.6172   -1.6448
            50  C2b C     6.2655   -2.0207
            51  O5a O     5.6172   -0.8931
            52  C2b C     7.0138   -2.0207
            53  R   R     7.5724   -1.5793
BOND        55
            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   52  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1


entry: C01123
name: --- - (-)-trans-Isopiperitenol
formula: C10H16O
kcf:
ATOM        11
            1   C1y C    10.4523  -10.3710
            2   C1y C    11.1654   -9.9579
            3   C1x C     9.7358   -9.9579
            4   C2c C    10.4557  -11.1944
            5   C2x C    11.1654   -9.1310
            6   O1a O    11.8792  -10.3676
            7   C1x C     9.7358   -9.1310
            8   C1a C     9.7392  -11.6082
            9   C2a C    11.1689  -11.6047
            10  C2y C    10.4523   -8.7207
            11  C1a C    10.4557   -7.8939
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     4   8 1
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11    7  10 1


entry: C01124
name: --- - 18-Hydroxycorticosterone
formula: C21H30O5
kcf:
ATOM        26
            1   C1z C    23.8372  -15.4914
            2   C1y C    23.9015  -16.8683
            3   C1y C    25.0288  -14.7999
            4   C1x C    22.6332  -14.8123
            5   C1b C    23.9015  -14.1454
            6   C1y C    22.6395  -17.5598
            7   C1x C    26.2142  -16.8743
            8   C1x C    26.2206  -15.4974
            9   C5a C    25.0350  -13.4600
            10  C1y C    21.4416  -15.5037
            11  O1a O    22.6640  -13.4723
            12  C1y C    21.4539  -16.8807
            13  C1x C    22.6209  -18.9181
            14  O1a O    20.2747  -14.8430
            15  C1z C    20.2747  -17.5721
            16  C1x C    21.4663  -19.6096
            17  C2y C    20.2747  -18.9241
            18  C1x C    19.1015  -16.8991
            19  C1a C    20.2747  -16.1560
            20  C2x C    19.1015  -19.6157
            21  C1x C    17.9347  -17.5721
            22  C5x C    17.9347  -18.9241
            23  O5x O    16.7676  -19.5912
            24  O5a O    23.8373  -12.7607
            25  C1b C    26.2845  -12.7463
            26  O1a O    27.4832  -13.4460
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1 #Up
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   17  20 2
            20   18  21 1
            21   20  22 1
            22   22  23 2
            23    7   8 1
            24   10  12 1
            25   16  17 1
            26   21  22 1
            27    9  24 2
            28    9  25 1
            29   25  26 1


entry: C01125
name: --- - Dihydro-4,4-dimethyl-2,3-Furandione - 2-Dehydropantoyl lactone - 2-Dehydropantolactone
formula: C6H8O3
kcf:
ATOM        9
            1   C5x C     0.6172   -0.2483
            2   C1z C    -0.6862   -0.2483
            3   C7x C     0.6172    0.5138
            4   O5x O     1.1897   -0.8345
            5   C1x C    -0.6862    0.5138
            6   C1a C    -0.8828   -1.0172
            7   C1a C    -1.4172   -0.4586
            8   O7x O    -0.0345    0.8931
            9   O7x O     1.2793    0.8897
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     5   8 1


entry: C01126
name: --- - 2-trans,6-trans-Farnesol
formula: C15H26O
kcf:
ATOM        16
            1   C2c C    -0.5862    0.0241
            2   C2b C     0.1345   -0.3897
            3   C1b C    -1.3000   -0.3897
            4   C1a C    -0.5862    0.8552
            5   C1b C     0.8517    0.0241
            6   C1b C    -2.0207    0.0241
            7   C1b C     1.5724   -0.3897
            8   C2b C    -2.7379   -0.3897
            9   C2c C     2.2862    0.0241
            10  C2c C    -3.4552    0.0241
            11  C2b C     3.0103   -0.3897
            12  C1a C     2.2862    0.8552
            13  C1a C    -4.1759   -0.3897
            14  C1a C    -3.4552    0.8552
            15  C1b C     3.7276    0.0241
            16  O1a O     4.4448   -0.3897
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   15  16 1


entry: C01127
name: --- - 4-Hydroxy-2-oxoglutarate - 4-Hydroxy-2-oxoglutaric acid
formula: C5H6O6
kcf:
ATOM        11
            1   C1c C    20.9102  -16.4854
            2   C6a C    19.6940  -15.7904
            3   C1b C    22.1200  -15.7904
            4   O1a O    20.9102  -17.8881
            5   O6a O    19.7004  -14.3875
            6   O6a O    18.4842  -16.4917
            7   C5a C    23.3298  -16.4854
            8   C6a C    24.5460  -15.7904
            9   O5a O    23.3298  -17.8881
            10  O6a O    25.7558  -16.4917
            11  O6a O    24.5396  -14.3875
BOND        10
            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     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 2


entry: C01131
name: --- - L-Rhamnulose 1-phosphate
formula: C6H13O8P
kcf:
ATOM        15
            1   P1b P    -1.2724    1.5241
            2   O2b O    -0.4448    1.5241
            3   O1c O    -2.1000    1.5241
            4   O1c O    -1.2724    2.3483
            5   O3b O    -1.2759    0.6931
            6   C1b C    -0.4448    0.6931
            7   C5a C     0.2793    0.2759
            8   C1c C     0.2793   -0.5517
            9   O5a O     0.9931    0.6931
            10  C1c C     0.9931   -0.9724
            11  O1a O    -0.4448   -0.9724
            12  C1c C     0.9931   -1.8000
            13  O1a O     1.7138   -0.5517
            14  C1a C     0.2793   -2.2103
            15  O1a O     1.7138   -2.2103
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1 #Down
            11   10  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   12  15 1


entry: C01132
name: --- - N-Acetyl-D-galactosamine - N-Acetyl-D-chondrosamine - 2-Acetamido-2-deoxy-D-galactose
formula: C8H15NO6
kcf:
ATOM        15
            1   C1y C     0.3586    0.0276
            2   C1y C    -0.3379   -0.3759
            3   C1y C     0.3586    0.8276
            4   N1b N     0.9724   -0.5759
            5   C1y C    -1.0241    0.0276
            6   O1a O    -0.3345   -1.1724
            7   O2x O    -0.3379    1.2310
            8   O1a O     1.0552    1.2310
            9   C5a C     1.7621   -1.0103
            10  C1y C    -1.0241    0.8276
            11  O1a O    -1.7138   -0.3759
            12  C1a C     2.5345   -0.6103
            13  O5a O     1.7655   -1.9862
            14  C1b C    -1.7138    1.2310
            15  O1a O    -2.3241    0.7069
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Either
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1


entry: C01133
name: --- - N-Acetyl-D-glucosaminate
formula: C8H15NO7
kcf:
ATOM        16
            1   C1c C    -0.5207    0.6552
            2   C1c C    -0.5207   -0.1310
            3   N1b N     0.2621    0.6552
            4   C6a C    -0.5207    1.4345
            5   C1c C    -0.5207   -0.9103
            6   O1a O    -1.1828   -0.1138
            7   C5a C     1.5759    1.3069
            8   O6a O    -1.1966    1.8241
            9   O6a O     0.1586    1.8241
            10  C1c C    -0.5207   -1.6931
            11  O1a O     0.3793   -0.8897
            12  C1a C     1.5586    2.0931
            13  O5a O     2.2586    0.9310
            14  C1b C    -0.5207   -2.4724
            15  O1a O     0.3793   -1.6759
            16  O1a O    -1.0793   -2.8448
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   10  15 1
            15   14  16 1


entry: C01134
formula: C11H23N2O7PS
name:
--- 
- Pantetheine 4'-phosphate
- 4'-Phosphopantetheine
- Phosphopantetheine
- D-Pantetheine 4'-phosphate

kcf:
ATOM        22
            1   C1a C    15.5624  -33.0400
            2   C1d C    16.7749  -34.3000
            3   C1c C    17.9873  -33.6000
            4   C5a C    19.1997  -34.3000
            5   N1b N    20.4122  -33.6000
            6   C1b C    21.6246  -34.3000
            7   C1b C    22.8370  -33.6000
            8   C5a C    24.0495  -34.3000
            9   N1b N    25.2619  -33.6000
            10  C1b C    26.4744  -34.3000
            11  C1b C    27.6868  -33.6000
            12  S1a S    28.9239  -34.3146
            13  O5a O    24.0495  -35.6997
            14  O5a O    19.1997  -35.6999
            15  O1a O    17.9873  -32.2000
            16  C1a C    16.7749  -35.6998
            17  C1b C    15.5814  -34.9893
            18  O2b O    14.3950  -34.3044
            19  P1b P    12.9950  -34.3044
            20  O1c O    11.5950  -34.3044
            21  O1c O    12.9950  -32.9044
            22  O3b O    12.9950  -35.7044
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    8  13 2
            13    4  14 2
            14    3  15 1
            15    2  16 1
            16    2  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2


entry: C01135
name: --- - Phospho-beta-D-glucoside
formula: C6H13O9P
kcf:
ATOM        16
            1   C1y C    22.5127  -15.4643
            2   O2x O    21.2895  -14.7690
            3   C1y C    22.5127  -16.8678
            4   O2b O    23.7231  -14.7690
            5   C1y C    20.0725  -15.4643
            6   C1y C    21.2895  -17.5697
            7   O1a O    23.7231  -17.5697
            8   P1b P    25.1203  -14.7624
            9   C1y C    20.0725  -16.8678
            10  C1b C    18.8751  -14.7690
            11  O1a O    21.2895  -18.9667
            12  O1c O    26.5238  -14.7624
            13  O1c O    25.1203  -13.3652
            14  O3b O    25.1203  -16.1659
            15  O1a O    18.8751  -17.5697
            16  O1a O    17.7998  -15.6702
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16    6   9 1


entry: C01136
name: --- - S-Acetyldihydrolipoamide - 6-S-Acetyldihydrolipoamide
formula: C10H19NO2S2
kcf:
ATOM        15
            1   C1c C    -1.1897   -0.1931
            2   C1b C    -0.4793   -0.6069
            3   S2a S    -1.1897    0.6379
            4   C1b C    -1.9035   -0.6069
            5   C1b C     0.2379   -0.1931
            6   C5a C    -0.4793    1.0483
            7   C1b C    -2.6207   -0.1931
            8   C1b C     0.9552   -0.6069
            9   C1a C     0.2379    0.6379
            10  O5a O    -0.4793    1.8724
            11  S1a S    -2.6207    0.6379
            12  C1b C     1.6690   -0.1931
            13  C5a C     2.3828   -0.6069
            14  N1a N     3.0931   -0.1931
            15  O5a O     2.3828   -1.4310
BOND        14
            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     6  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2


entry: C01137
name: --- - S-Adenosylmethioninamine - (5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium salt
formula: C14H23N6O3S
kcf:
ATOM        24
            1   N4y N     1.1828    0.4621
            2   C8y C     1.8069    0.0276
            3   C1y C     0.4207    0.2172
            4   C8x C     1.4621    1.2862
            5   C8y C     2.5345    0.5621
            6   N5x N     1.8897   -0.8103
            7   O2x O    -0.2517    0.7172
            8   C1y C     0.1655   -0.5207
            9   N5x N     2.3138    1.2793
            10  C8y C     3.2759    0.2345
            11  C8x C     2.6690   -1.1586
            12  C1y C    -0.9034    0.2517
            13  C1y C    -0.6483   -0.5207
            14  O1a O     0.4069   -1.3069
            15  N5x N     3.3724   -0.6414
            16  N1a N     3.9276    0.7207
            17  C1b C    -1.6690    0.4931
            18  O1a O    -0.9138   -1.3035
            19  S0  S    -2.3241    0.0000 #+
            20  C1b C    -3.0414    0.4138
            21  C1a C    -2.2759   -0.8241
            22  C1b C    -3.7552    0.0034
            23  C1b C    -4.4655    0.4138
            24  N1a N    -5.1793    0.0034
BOND        26
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24    5   9 1
            25   11  15 1
            26   12  13 1


entry: C01138
name: --- - Streptomycin 6-phosphate
formula: C21H40N7O15P
kcf:
ATOM        44
            1   C1y C    35.8348  -21.2339
            2   C1y C    36.2440  -19.9819
            3   C1z C    34.5223  -21.2339
            4   O2a O    37.5142  -22.3357
            5   O2a O    37.7792  -18.6214
            6   O2x O    35.1726  -19.2174
            7   C1y C    34.1252  -19.9819
            8   C4a C    33.2162  -21.9624
            9   O1a O    34.5284  -22.4920
            10  C1y C    36.4306  -24.4124
            11  C1y C    37.7490  -16.9959
            12  C1a C    32.8790  -19.5725
            13  O4a O    32.0903  -21.2941
            14  C1y C    36.4306  -25.7367
            15  O2x O    35.2808  -23.7564
            16  C1y C    36.6172  -16.3278
            17  C1y C    38.8988  -16.3278
            18  C1y C    35.2808  -26.4050
            19  C1y C    34.1491  -24.4124
            20  C1y C    36.6172  -15.0035
            21  N1b N    34.7873  -17.1464
            22  C1y C    38.8988  -15.0035
            23  O1a O    40.0305  -16.9780
            24  C1y C    34.1491  -25.7367
            25  O1a O    35.2808  -27.7173
            26  C1b C    33.0175  -23.7564
            27  C1y C    37.7490  -14.3472
            28  O1a O    35.7009  -14.2708
            29  C2c C    33.6555  -16.4903
            30  O2b O    40.0305  -14.3413
            31  O1a O    33.0113  -26.3870
            32  O1a O    31.8796  -24.4124
            33  N1b N    37.7430  -13.0349
            34  N1a N    32.5178  -17.1404
            35  N2a N    33.6615  -15.1781
            36  C2c C    36.6113  -12.3848
            37  N2a N    36.6052  -11.0785
            38  N1a N    35.4795  -13.0409
            39  N1b N    37.6377  -26.4313
            40  C1a C    38.8470  -25.7306
            41  P1b P    41.4305  -14.3413
            42  O1c O    42.8305  -14.3413
            43  O1c O    41.4305  -15.7413
            44  O3b O    41.4305  -12.9413
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     3   9 1
            9    10   4 1 #Up
            10   11   5 1 #Down
            11    7  12 1 #Down
            12    8  13 2
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1
            24   18  25 1 #Down
            25   19  26 1 #Down
            26   20  27 1
            27   20  28 1 #Down
            28   21  29 1
            29   22  30 1 #Down
            30   24  31 1 #Up
            31   26  32 1
            32   27  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   33  36 1
            36   36  37 2
            37   36  38 1
            38    6   7 1
            39   19  24 1
            40   22  27 1
            41   14  39 1 #Up
            42   39  40 1
            43   30  41 1
            44   41  42 1
            45   41  43 1
            46   41  44 2


entry: C01140
name: --- - alpha-D-Glucosyl-protein
formula: C6H11O6R
kcf:
ATOM        13
            1   C1y C    -0.6690    0.4138
            2   O2x O    -0.0172    0.7862
            3   C1y C    -0.6690   -0.3345
            4   C1b C    -1.3103    0.7862
            5   C1y C     0.6379    0.4138
            6   C1y C    -0.0172   -0.7138
            7   O1a O    -1.3103   -0.7138
            8   O1a O    -1.8828    0.3034
            9   C1y C     0.6379   -0.3345
            10  O2a O     1.2862    0.7862
            11  O1a O    -0.0172   -1.4621
            12  O1a O     1.2862   -0.7138
            13  R   R     2.0379    0.7897
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1


entry: C01142
name: --- - (3S)-3,6-Diaminohexanoate - L-beta-Lysine
formula: C6H14N2O2
kcf:
ATOM        10
            1   C1b C    23.9930  -15.1192
            2   C1c C    22.7842  -15.8200
            3   C6a C    25.2017  -15.8200
            4   C1b C    21.5692  -15.1192
            5   N1a N    22.7842  -17.4315
            6   O6a O    25.2017  -17.4315
            7   O6a O    26.4168  -15.1192
            8   C1b C    20.3604  -15.8200
            9   C1b C    19.1519  -15.1192
            10  N1a N    17.9367  -15.8200
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     8   9 1
            9     9  10 1


entry: C01143
name: --- - (R)-5-Diphosphomevalonate
formula: C6H14O10P2
kcf:
ATOM        18
            1   P1b P     1.1379   -0.0379
            2   O2b O     0.3310   -0.0379
            3   O2c O     1.9310   -0.0379
            4   O1c O     1.1345   -0.8483
            5   O3b O     1.1379    0.7759
            6   C1b C    -0.3517    0.4069
            7   P1b P     2.7414   -0.0379
            8   C1b C    -1.0759    0.0448
            9   O1c O     3.5552   -0.0379
            10  O1c O     2.7379   -0.8483
            11  O3b O     2.7414    0.7759
            12  C1d C    -1.7517    0.4828
            13  C1b C    -2.4552    0.0793
            14  C1a C    -1.7517    1.2931
            15  O1a O    -2.6966    1.0379
            16  C6a C    -2.4552   -0.7379
            17  O6a O    -3.1586   -1.1379
            18  O6a O    -1.7483   -1.1379
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12   12  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   16  17 1
            17   16  18 2


entry: C01144
name: --- - (S)-3-Hydroxybutanoyl-CoA - (S)-3-Hydroxybutyryl-CoA
formula: C25H42N7O18P3S
kcf:
ATOM        54
            1   N4y N     0.6690    2.2069
            2   C1y C    -0.2172    1.6069
            3   C8y C     2.0035    2.2069
            4   C8x C     0.6690    2.9724
            5   O2x O    -0.8414    2.0621
            6   C1y C    -0.4414    0.8897
            7   C8y C     2.0035    2.9724
            8   N5x N     2.6655    1.8207
            9   N5x N     1.3310    3.3655
            10  C1y C    -1.4621    1.6172
            11  C1y C    -1.2207    0.8897
            12  O1a O     0.0069    0.2759
            13  C8y C     2.6655    3.3586
            14  C8x C     3.3310    2.2069
            15  C1b C    -2.1759    1.8448
            16  O2b O    -1.6690    0.2724
            17  N5x N     3.3310    2.9724
            18  N1a N     2.6655    4.1172
            19  O2b O    -3.2207    1.3448
            20  P1b P    -2.4172    0.2690
            21  P1b P    -4.4379    1.3310
            22  O1c O    -3.3172    0.2517
            23  O1c O    -2.4276   -0.4172
            24  O3b O    -2.4586    1.1621
            25  O2c O    -4.4414   -0.3241
            26  O1c O    -4.4483    2.0793
            27  O3b O    -5.2000    1.3448
            28  P1b P    -4.4379   -1.8035
            29  O2b O    -3.6448   -1.8138
            30  O1c O    -4.4345   -2.5793
            31  O3b O    -5.2069   -1.8172
            32  C1b C    -2.9897   -1.4345
            33  C1d C    -2.3276   -1.8138
            34  C1c C    -1.6690   -1.4345
            35  C1a C    -2.3276   -2.5793
            36  C1a C    -2.3379   -0.9759
            37  C5a C    -1.0103   -1.8138
            38  O1a O    -1.6690   -0.6690
            39  N1b N    -0.3517   -1.4310
            40  O5a O    -1.0103   -2.5793
            41  C1b C     0.3103   -1.8138
            42  C1b C     0.9655   -1.4310
            43  C5a C     1.6310   -1.8138
            44  N1b N     2.2862   -1.4310
            45  O5a O     1.6310   -2.5793
            46  C1b C     2.9448   -1.8138
            47  C1b C     3.6069   -1.4310
            48  S2a S     4.2655   -1.8138
            49  C5a C     4.9241   -1.4310
            50  C1b C     5.5862   -1.8138
            51  O5a O     4.9241   -0.6690
            52  C1c C     6.2414   -1.4310
            53  C1a C     6.9069   -1.8138
            54  O1a O     6.2414   -0.6690
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1 #Up
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C01146
name: --- - 2-Hydroxy-3-oxopropanoate - Tartronate semialdehyde
formula: C3H4O4
kcf:
ATOM        7
            1   C1c C    -0.0931    0.1621
            2   C6a C     0.5586   -0.2138
            3   C4a C    -0.7414   -0.2138
            4   O1a O    -0.0931    0.9103
            5   O6a O     0.5552   -0.9655
            6   O6a O     1.2069    0.1621
            7   O4a O    -1.3897    0.1621
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2


entry: C01147
name: --- - 2-Hydroxycyclohexan-1-one
formula: C6H10O2
kcf:
ATOM        8
            1   C1y C     0.5345    0.1034
            2   C5x C    -0.1759    0.5172
            3   C1x C     0.5345   -0.7207
            4   O1a O     1.2483    0.5138
            5   C1x C    -0.8931    0.1034
            6   O5x O    -0.1759    1.3414
            7   C1x C    -0.1759   -1.1345
            8   C1x C    -0.8931   -0.7207
BOND        8
            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   8 1
            8     7   8 1


entry: C01149
name: --- - 4-Trimethylammoniobutanal
formula: C7H16NO
kcf:
ATOM        9
            1   C1b C    -0.0310    0.5379
            2   N1d N    -1.0000   -0.0276 #+
            3   C1b C     0.5103    0.1172
            4   C1a C    -1.6207   -0.3724
            5   C1a C    -0.6621   -0.9103
            6   C1a C    -1.7966    0.6586
            7   C1b C     1.1276    0.4690
            8   C4a C     1.7414    0.1172
            9   O4a O     1.7345   -0.5862
BOND        8
            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     7   8 1
            8     8   9 2


entry: C01150
name: --- - 5'-Phosphomononucleotides
formula: C5H10O7PR
kcf:
ATOM        14
            1   P1b P    -2.0035    0.4103
            2   O2b O    -1.1759    0.4103
            3   O1c O    -2.8276    0.4103
            4   O1c O    -2.0035   -0.4172
            5   O3b O    -2.0035    1.2310
            6   C1b C    -0.3517    0.4103
            7   C1y C     0.4345    0.1655
            8   C1y C     0.6931   -0.6207
            9   O2x O     1.1000    0.6448
            10  C1y C     1.5345   -0.6207
            11  O1a O     0.2241   -1.2931
            12  C1y C     1.7828    0.1517
            13  O1a O     2.0207   -1.2862
            14  R   R     2.5690    0.4103
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1


entry: C01151
name: --- - D-Ribose 1,5-bisphosphate
formula: C5H12O11P2
kcf:
ATOM        18
            1   P1b P    26.1294  -16.1426
            2   O2b O    24.7331  -16.1426
            3   O1c O    27.5257  -16.1426
            4   O1c O    26.1231  -14.6700
            5   O3b O    26.1231  -17.5389
            6   C1y C    23.4012  -16.5802
            7   C1y C    22.9701  -17.9187
            8   O2x O    22.2623  -15.7694
            9   C1y C    21.5609  -17.9187
            10  O1a O    23.7938  -19.0511
            11  C1y C    21.1362  -16.5802
            12  O1a O    20.7375  -19.0511
            13  C1b C    19.8108  -16.1426
            14  O2b O    19.3812  -15.0522
            15  P1b P    17.9786  -15.0522
            16  O1c O    16.5759  -15.0522
            17  O1c O    17.9786  -13.5094
            18  O3b O    17.9722  -16.5184
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1 #Down
            12   11  13 1 #Up
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    9  11 1


entry: C01152
name: --- - N(pi)-Methyl-L-histidine - 1-Methylhistidine
formula: C7H11N3O2
kcf:
ATOM        12
            1   C8y C     0.5069   -0.1000
            2   C1b C    -0.1690    0.2931
            3   N4y N     1.1828    0.2931
            4   C8x C     0.5069   -0.8793
            5   C1c C    -0.8414   -0.1000
            6   C8x C     1.8586   -0.1000
            7   C1a C     1.1828    1.0759
            8   N5x N     1.8586   -0.8793
            9   C6a C    -1.5241    0.2931
            10  N1a N    -0.8414   -0.8793
            11  O6a O    -1.5207    1.0759
            12  O6a O    -2.2000   -0.1034
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    9  11 1
            11    9  12 2
            12    6   8 2


entry: C01153
name: --- - Orthophosphoric monoester - Phosphate monoester
formula: PH2O4R
kcf:
ATOM        6
            1   P1b P    29.2942  -19.1113
            2   O2b O    29.3059  -20.5969
            3   O1c O    29.2942  -17.7421
            4   O1c O    27.9309  -19.1170
            5   O3b O    30.6634  -19.0937
            6   R   R    28.0941  -21.4590
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1


entry: C01155
name: --- - Quercetin 3,3'-bissulfate
formula: C15H10O13S2
kcf:
ATOM        30
            1   C8y C     3.2247   -6.7663
            2   C8y C     3.2109   -7.5490
            3   C8y C     3.8730   -6.3870
            4   O2x O     2.5626   -6.3835
            5   C8y C     2.5661   -7.9111
            6   O2a O     3.8799   -7.9076
            7   C8x C     3.8695   -5.6421
            8   C8x C     4.5247   -6.7594
            9   C8y C     1.9040   -6.7697
            10  C8y C     1.9040   -7.5283
            11  O5x O     2.5661   -8.6594
            12  S4a S     4.6247   -7.9042
            13  C8x C     4.5143   -5.2628
            14  C8y C     5.1592   -6.4145
            15  C8x C     1.2454   -6.3973
            16  C8y C     1.2454   -7.9111
            17  O1d O     4.6247   -8.6525
            18  O3c O     5.3764   -7.9042
            19  O3c O     4.6247   -7.1525
            20  C8y C     5.1661   -5.6318
            21  C8y C     0.5971   -6.7697
            22  C8x C     0.5971   -7.5283
            23  O1a O     1.2454   -8.6628
            24  O1a O     5.8178   -5.2594
            25  O1a O    -0.0512   -6.3973
            26  O2a O     5.8665   -6.8392
            27  S4a S     6.6875   -6.8375
            28  O1d O     6.6833   -7.6625
            29  O3c O     6.6833   -6.0125
            30  O3c O     7.5125   -6.8375
BOND        32
            1     2   6 1
            2     3   7 1
            3     3   8 2
            4     4   9 1
            5     5  10 1
            6     5  11 2
            7     6  12 1
            8     7  13 2
            9     8  14 1
            10    9  15 1
            11   10  16 1
            12   12  17 1
            13   12  18 2
            14   12  19 2
            15   13  20 1
            16   15  21 2
            17   16  22 2
            18   16  23 1
            19   20  24 1
            20   21  25 1
            21    9  10 2
            22   14  20 2
            23   21  22 1
            24   14  26 1
            25    1   2 2
            26   26  27 1
            27    1   3 1
            28   27  28 1
            29    1   4 1
            30   27  29 2
            31    2   5 1
            32   27  30 2


entry: C01156
name: --- - Quercetin 3,4'-bissulfate
formula: C15H10O13S2
kcf:
ATOM        30
            1   C8y C     3.8948   -3.6997
            2   C8y C     3.8810   -4.4824
            3   C8y C     4.5431   -3.3238
            4   O2x O     3.2328   -3.3204
            5   C8y C     3.2362   -4.8445
            6   O2a O     4.5500   -4.8411
            7   C8x C     4.5397   -2.5790
            8   C8x C     5.1948   -3.6962
            9   C8y C     2.5741   -3.7066
            10  C8y C     2.5741   -4.4652
            11  O5x O     3.2362   -5.5962
            12  S4a S     5.2948   -4.8376
            13  C8x C     5.1845   -2.1962
            14  C8y C     5.8293   -3.3514
            15  C8x C     1.9155   -3.3307
            16  C8y C     1.9155   -4.8480
            17  O1d O     5.2948   -5.5893
            18  O3c O     6.0465   -4.8376
            19  O3c O     5.2948   -4.0893
            20  C8y C     5.8362   -2.5686
            21  C8y C     1.2672   -3.7066
            22  C8x C     1.2672   -4.4652
            23  O1a O     1.9155   -5.5962
            24  O2a O     6.4879   -2.1962
            25  O1a O     0.6190   -3.3307
            26  S4a S     7.2328   -2.1928
            27  O1d O     7.2328   -1.4445
            28  O3c O     7.9845   -2.1928
            29  O3c O     7.2293   -2.9445
            30  O1a O     6.5365   -3.7762
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 2
            18   12  19 2
            19   13  20 1
            20   15  21 2
            21   16  22 2
            22   16  23 1
            23   20  24 1
            24   21  25 1
            25   24  26 1
            26   26  27 1
            27   26  28 2
            28   26  29 2
            29    9  10 2
            30   14  20 2
            31   21  22 1
            32   14  30 1


entry: C01157
name: --- - trans-4-Hydroxy-L-proline
formula: C5H9NO3
kcf:
ATOM        9
            1   C1y C    22.2873  -15.6249
            2   C1x C    21.1682  -16.4416
            3   N1x N    23.4256  -16.4416
            4   C6a C    22.2873  -14.2292
            5   C1y C    21.5925  -17.7794
            6   C1x C    22.9948  -17.7794
            7   O6a O    23.4963  -13.5280
            8   O6a O    21.0652  -13.5346
            9   O1a O    20.7629  -18.9113
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1 #Down
            9     5   6 1


entry: C01158
name: --- - 1-O-Galloyl-beta-D-glucose - 1-Galloyl-beta-glucose - beta-Glucogallin
formula: C13H16O10
kcf:
ATOM        23
            1   C1y C    20.8601  -15.8359
            2   O2x O    19.6475  -15.1364
            3   C1y C    20.8601  -17.2280
            4   O7a O    22.0792  -15.1427
            5   C1y C    18.4348  -15.8359
            6   C1y C    19.6475  -17.9338
            7   O1a O    22.0727  -17.9338
            8   C7a C    23.2855  -14.4435
            9   C1y C    18.4348  -17.2280
            10  C1b C    17.2414  -15.1364
            11  O1a O    19.6475  -19.3962
            12  C8y C    24.4916  -15.1427
            13  O7a O    23.2918  -13.1848
            14  O1a O    17.2414  -17.9338
            15  O1a O    16.1698  -16.0411
            16  C8x C    24.4916  -16.5545
            17  C8x C    25.7173  -14.4435
            18  C8y C    25.7173  -17.2665
            19  C8y C    26.9234  -15.1427
            20  C8y C    26.9556  -16.4197
            21  O1a O    25.7173  -18.6654
            22  O1a O    28.1362  -14.4435
            23  O1a O    28.1362  -17.2474
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 2
            16   12  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23    6   9 1
            24   19  20 1


entry: C01159
name: --- - 2,3-Bisphospho-D-glycerate - 2,3-Disphospho-D-glycerate - D-Greenwald ester - DPG
formula: C3H8O10P2
kcf:
ATOM        15
            1   P1b P    -0.6276   -1.2345
            2   O2b O    -0.6138   -0.4448
            3   O1c O    -1.4483   -1.2345
            4   O1c O     0.2034   -1.2483
            5   O3b O    -0.6379   -2.0172
            6   C1c C    -0.6138    0.4069
            7   C6a C    -1.3517    0.8310
            8   C1b C     0.1207    0.8310
            9   O6a O    -2.0897    0.4069
            10  O6a O    -1.3517    1.6828
            11  O2b O     0.8586    0.4069
            12  P1b P     1.6793    0.4069
            13  O1c O     2.5103    0.3931
            14  O1c O     1.6897    1.1966
            15  O3b O     1.6690   -0.3759
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14   12  15 2


entry: C01161
formula: C8H8O4
name:
--- 
- 3,4-Dihydroxyphenylacetate
- 3,4-Dihydroxyphenylacetic acid
- 3,4-Dihydroxyphenyl acetate
- 3,4-Dihydroxyphenyl acetic acid
- Homoprotocatechuate

kcf:
ATOM        12
            1   C8y C    -0.2379    0.2793
            2   C8x C     0.4828    0.6897
            3   C8x C    -0.2448   -0.5483
            4   C1b C    -0.9517    0.7000
            5   C8y C     1.2000    0.2690
            6   C8x C     0.4724   -0.9690
            7   C6a C    -1.6724    0.2862
            8   C8y C     1.1931   -0.5621
            9   O1a O     1.9172    0.6724
            10  O6a O    -2.3862    0.7103
            11  O6a O    -1.6793   -0.5414
            12  O1a O     1.9069   -0.9828
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     5   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    6   8 2


entry: C01162
name: --- - 3-(Pyrazol-1-yl)-L-alanine - beta-Pyrazol-1-ylalanine
formula: C6H9N3O2
kcf:
ATOM        11
            1   N4y N    20.8062  -16.2641
            2   C1b C    21.9824  -15.6851
            3   C8x C    20.1427  -15.1362
            4   N5x N    20.0846  -17.3982
            5   C1c C    23.0862  -16.4329
            6   C8x C    18.7577  -15.1422
            7   C8x C    18.7697  -17.4041
            8   C6a C    24.3469  -15.9988
            9   N1a N    23.0741  -17.9339
            10  O6a O    25.4146  -16.7648
            11  O6a O    24.3469  -14.8298
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 1
            8     5   9 1 #Up
            9     8  10 1
            10    8  11 2
            11    6   7 1


entry: C01163
formula: C7H6O6
name:
--- 
- 3-Carboxy-cis,cis-muconate
- beta-Carboxy-cis,cis-muconate
- cis,cis-Butadiene-1,2,4-tricarboxylate

kcf:
ATOM        13
            1   C2c C    -0.6586    0.1897
            2   C2b C    -0.6586   -0.6345
            3   C2b C     0.0552    0.6034
            4   C6a C    -1.3724    0.6034
            5   C2b C     0.0552   -1.0483
            6   C6a C     0.7690    0.1897
            7   O6a O    -1.3724    1.4276
            8   O6a O    -2.0862    0.1897
            9   C6a C     0.7690   -0.6345
            10  O6a O     1.4862    0.6034
            11  O6a O     0.7621    1.0172
            12  O6a O     1.4862   -1.0483
            13  O6a O     0.7621   -1.4552
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     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2


entry: C01164
name: --- - Cholesta-5,7-dien-3beta-ol - 7-Dehydrocholesterol - Provitamin D3
formula: C27H44O
kcf:
ATOM        28
            1   C1y C     0.2828   -0.5069
            2   C2y C    -0.4276   -0.9207
            3   C1z C     0.2862    0.3138
            4   C1x C     1.7103   -0.5103
            5   C1y C    -1.1345   -0.5138
            6   C2x C    -0.4379   -1.7621
            7   C1y C     1.0000    0.7276
            8   C1x C    -0.4310    0.7241
            9   C1a C     0.2828    1.1207
            10  C1x C     1.7103    0.3069
            11  C1z C    -1.8414   -0.9276
            12  C1x C    -1.1414    0.3069
            13  C2x C    -1.1310   -2.1414
            14  C1c C     0.9966    1.5345
            15  C2y C    -1.8414   -1.7379
            16  C1x C    -2.5483   -0.5241
            17  C1a C    -1.8483   -0.1207
            18  C1b C     1.6897    1.9345
            19  C1a C     0.2966    1.9310
            20  C1x C    -2.5483   -2.1448
            21  C1x C    -3.2379   -0.9276
            22  C1b C     2.3862    1.5414
            23  C1y C    -3.2379   -1.7379
            24  C1b C     3.0793    1.9414
            25  O1a O    -3.9414   -2.1345
            26  C1c C     3.7759    1.5448
            27  C1a C     4.4690    1.9483
            28  C1a C     3.7793    0.7414
BOND        31
            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     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1


entry: C01165
name: --- - L-Glutamate 5-semialdehyde - L-Glutamate gamma-semialdehyde
formula: C5H9NO3
kcf:
ATOM        9
            1   C1c C    20.9053  -16.1845
            2   C6a C    20.9053  -14.7881
            3   C1b C    22.1151  -16.8858
            4   N1a N    19.6891  -16.8858
            5   O6a O    22.1151  -14.0866
            6   O6a O    19.6891  -14.0866
            7   C1b C    23.3249  -16.1845
            8   C4a C    24.5411  -16.8858
            9   O4a O    24.5411  -18.2823
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 2


entry: C01167
name: --- - Protein tyrosine phosphate - "[protein]-L-tyrosine phosphate"
formula: C10H11N2O6PR2
kcf:
ATOM        21
            1   C8y C     4.0669  -12.7835
            2   C1b C     3.3635  -13.1835
            3   C8x C     4.0669  -11.9663
            4   C8x C     4.7669  -13.1939
            5   C1c C     2.6738  -12.7766
            6   C8x C     4.7669  -11.5628
            7   C8x C     5.4738  -12.7835
            8   N1b N     2.6773  -11.9697
            9   C5a C     1.9704  -13.1766
            10  C8y C     5.4738  -11.9663
            11  C5a C     1.9773  -11.5628
            12  N1b N     1.2738  -12.7697
            13  O5a O     1.9669  -13.9835
            14  O2b O     6.1704  -11.5628
            15  O5a O     1.2773  -11.9628
            16  R   R     1.9807  -10.7594
            17  P1b P     6.8669  -11.1490
            18  O1c O     7.5635  -10.7421
            19  O1c O     6.3600  -10.2594
            20  O3b O     7.4255  -11.9663
            21  R   R     0.5542  -13.1750
BOND        21
            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 #Up
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20    7  10 2
            21   12  21 1


entry: C01168
name: --- - Pseudouridine 5'-phosphate
formula: C9H13N2O9P
kcf:
ATOM        21
            1   C1y C    23.5495  -18.3292
            2   C8y C    24.5378  -17.2739
            3   O2x O    22.4612  -17.5343
            4   C1y C    23.1582  -19.5827
            5   C8y C    25.7058  -16.5891
            6   C8x C    23.3885  -16.5891
            7   C1y C    21.3973  -18.3108
            8   C1y C    21.8253  -19.5827
            9   O1a O    23.9409  -20.6526
            10  N4x N    25.7058  -15.2441
            11  O5x O    26.8613  -17.2495
            12  N4x N    23.3885  -15.2441
            13  C1b C    20.1316  -17.9072
            14  O1a O    21.0487  -20.6648
            15  C8y C    24.5378  -14.5775
            16  O2b O    19.8442  -16.9611
            17  O5x O    24.5378  -13.4609
            18  P1b P    18.5113  -16.9550
            19  O1c O    17.1785  -16.9550
            20  O1c O    18.4991  -18.4217
            21  O3b O    18.5113  -15.4820
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    7   8 1
            22   12  15 1


entry: C01169
name: --- - S-Succinyldihydrolipoamide
formula: C12H21NO4S2
kcf:
ATOM        19
            1   C1c C    23.5936  -17.8924
            2   C1b C    24.8082  -18.5874
            3   C1b C    26.0229  -17.8866
            4   C1b C    27.2316  -18.5815
            5   C1b C    28.4464  -17.8749
            6   C5a C    29.6610  -18.5757
            7   N1a N    30.8699  -17.8690
            8   O5a O    29.6553  -19.9773
            9   S1a S    22.3692  -18.6053
            10  C1b C    23.5883  -16.5200
            11  C1b C    22.3745  -15.8253
            12  S2a S    21.1862  -16.5176
            13  C5a C    19.9976  -15.8200
            14  C1b C    18.7851  -16.5200
            15  C1b C    17.5727  -15.8200
            16  C6a C    16.3603  -16.5200
            17  O6a O    15.1478  -15.8200
            18  O5a O    20.0026  -14.4201
            19  O6a O    16.3603  -17.9199
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     1   9 1
            9     1  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   13  18 2
            18   16  19 2


entry: C01170
name: --- - UDP-N-acetyl-D-mannosamine
formula: C17H27N3O17P2
kcf:
ATOM        39
            1   C1y C    30.7710  -23.0094
            2   N4y N    31.8302  -20.8091
            3   O2x O    29.6534  -22.2018
            4   C1y C    30.3673  -24.2790
            5   C8y C    30.6598  -20.1070
            6   C8x C    33.0180  -20.1070
            7   C1y C    28.5767  -22.9800
            8   C1y C    29.0155  -24.2790
            9   O1a O    31.1689  -25.3733
            10  N4x N    30.6598  -18.7319
            11  O5x O    29.4837  -20.7799
            12  C8x C    33.0180  -18.7319
            13  C1b C    27.2835  -22.5704
            14  O1a O    28.2256  -25.3733
            15  C8y C    31.8302  -18.0589
            16  O2b O    26.9969  -21.2480
            17  O5x O    31.8302  -16.7074
            18  P1b P    25.6393  -21.2480
            19  O2c O    24.2876  -21.2480
            20  O1c O    25.6393  -22.5938
            21  O3b O    25.6393  -19.8847
            22  P1b P    22.9243  -21.2480
            23  O2b O    21.5725  -21.2362
            24  O1c O    22.9243  -22.5938
            25  O3b O    22.9243  -19.8847
            26  C1y C    20.4023  -21.9210
            27  C1y C    20.4023  -23.2843
            28  O2x O    19.2145  -21.2480
            29  C1y C    19.2145  -23.9864
            30  N1b N    21.5725  -23.9690
            31  C1y C    18.0441  -21.9210
            32  C1y C    18.0441  -23.2843
            33  O1a O    19.2145  -25.3382
            34  C5a C    21.5667  -25.9350
            35  C1b C    16.8563  -21.2480
            36  O1a O    16.8563  -23.9630
            37  C1a C    20.3906  -26.6138
            38  O5a O    22.7369  -26.6078
            39  O1a O    16.8563  -19.8847
BOND        41
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39    7   8 1
            40   12  15 1
            41   31  32 1


entry: C01171
name: --- - alpha-D-Hexose 1-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1y C    22.5941  -15.4723
            2   O2x O    21.3687  -14.7794
            3   C1y C    22.5941  -16.8840
            4   O2b O    23.8004  -14.7731
            5   C1y C    20.1624  -15.4723
            6   C1y C    21.3687  -17.6026
            7   O1a O    23.8069  -17.5833
            8   P1b P    25.1928  -14.7665
            9   C1y C    20.1624  -16.8840
            10  C1b C    18.9563  -14.7794
            11  O1a O    21.3687  -18.9948
            12  O1c O    26.5915  -14.7665
            13  O1c O    25.1928  -13.3742
            14  O3b O    25.1928  -16.1652
            15  O1a O    18.9498  -17.5769
            16  O1a O    17.7435  -15.4723
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16    6   9 1


entry: C01172
name: --- - beta-D-Glucose 6-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   P1b P    13.8789  -14.3490
            2   O2b O    14.7056  -14.3490
            3   O1c O    13.0556  -14.3490
            4   O1c O    13.8789  -13.5223
            5   O3b O    13.8789  -15.1723
            6   C1b C    15.4206  -13.9357
            7   C1y C    16.1389  -14.3490
            8   C1y C    16.1389  -15.1826
            9   O2x O    16.8497  -13.9357
            10  C1y C    16.8497  -15.6029
            11  O1a O    15.4206  -15.5926
            12  C1y C    17.5750  -14.3490
            13  C1y C    17.5750  -15.1826
            14  O1a O    16.8497  -16.4296
            15  O1a O    18.2900  -13.9357
            16  O1a O    18.2900  -15.5926
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Up
            15   13  16 1 #Down
            16   12  13 1


entry: C01173
name: --- - 1,3,8-Naphthalenertriol - 1,3,8-Trihydroxynaphthalene
formula: C10H8O3
kcf:
ATOM        13
            1   C8y C    21.5596  -16.2013
            2   C8y C    21.5596  -17.6034
            3   C8y C    22.7769  -15.4874
            4   C8y C    20.3424  -15.5129
            5   C8x C    22.7831  -18.3107
            6   C8x C    20.3424  -18.3107
            7   C8x C    24.0006  -16.1949
            8   O1a O    22.7704  -14.1745
            9   C8x C    19.1442  -16.2013
            10  O1a O    20.3424  -14.1236
            11  C8y C    23.9813  -17.6479
            12  C8x C    19.1442  -17.6034
            13  O1a O    25.1668  -18.3617
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    6  12 2
            12   11  13 1
            13    7  11 1
            14    9  12 1


entry: C01175
name: --- - 1-O-Sinapoyl-beta-D-glucose
formula: C17H22O10
kcf:
ATOM        27
            1   C8y C    24.9900  -23.0300
            2   C8x C    24.9900  -24.4300
            3   C8y C    26.2024  -25.1300
            4   C8y C    27.4149  -24.4300
            5   C8y C    27.4149  -23.0300
            6   C8x C    26.2024  -22.3300
            7   O2a O    28.6460  -22.3190
            8   O1a O    28.6460  -25.1410
            9   O2a O    26.2024  -26.5298
            10  C1a C    24.9732  -27.2397
            11  C1a C    28.6460  -20.9190
            12  C2b C    23.7776  -22.3300
            13  C2b C    22.5821  -23.0204
            14  C7a C    21.3947  -22.3349
            15  O7a O    20.2035  -23.0229
            16  O7a O    21.3945  -20.9302
            17  C1y C    18.9911  -23.7229
            18  O2x O    17.7661  -23.0155
            19  C1y C    16.5536  -23.7153
            20  C1y C    16.5534  -25.1153
            21  C1y C    17.7784  -25.8228
            22  C1y C    18.9909  -25.1229
            23  C1b C    15.3229  -23.0041
            24  O1a O    14.1044  -23.7067
            25  O1a O    15.3095  -25.8334
            26  O1a O    17.7782  -27.2300
            27  O1a O    20.1905  -25.8159
BOND        28
            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     4   8 1
            9     3   9 1
            10    9  10 1
            11    7  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   17  15 1 #Up
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  22 1
            24   19  23 1 #Up
            25   23  24 1
            26   20  25 1 #Down
            27   21  26 1 #Up
            28   22  27 1 #Down


entry: C01176
formula: C21H30O3
name:
--- 
- 17alpha-Hydroxyprogesterone
- 17alpha-Hydroxy-4-pregnene-3,20-dione
- Pregn-4-ene-3,20-dione-17-ol
- 17alpha-Hydroxy-progesterone

kcf:
ATOM        24
            1   C1y C     0.2172   -0.6103
            2   C1y C     0.8897   -0.2172
            3   C1y C    -0.4759   -0.2241
            4   C1x C     0.2172   -1.3897
            5   C1z C     0.8862    0.5621
            6   C1x C     2.2310   -0.2207
            7   C1z C    -1.1379   -0.6138
            8   C1x C    -0.4793    0.5517
            9   C1x C    -0.4655   -1.7862
            10  C1z C     1.5586    0.9621
            11  C1x C     0.2103    0.9517
            12  C1a C     0.8345    1.3793
            13  C1x C     2.2414    0.5690
            14  C2y C    -1.1345   -1.3966
            15  C1x C    -1.8241   -0.2310
            16  C1a C    -1.1379    0.2724
            17  C5a C     1.5552    1.7655
            18  O1a O     2.7138    0.9414
            19  C2x C    -1.8103   -1.7931
            20  C1x C    -2.5000   -0.6207
            21  C1a C     2.2621    2.1862
            22  O5a O     0.8414    2.1724
            23  C5x C    -2.4966   -1.4034
            24  O5x O    -3.1931   -1.8172
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     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   10  18 1 #Down
            18   14  19 2
            19   15  20 1
            20   17  21 1
            21   17  22 2
            22   19  23 1
            23   23  24 2
            24    8  11 1
            25    9  14 1
            26   10  13 1
            27   20  23 1


entry: C01177
formula: C6H13O9P
name:
--- 
- Inositol 1-phosphate
- myo-Inositol 1-phosphate
- 1D-myo-Inositol 1-phosphate
- D-myo-Inositol 1-phosphate
- 1D-myo-Inositol 1-monophosphate

kcf:
ATOM        16
            1   P1b P    19.5649  -14.7271
            2   O2b O    20.9419  -14.7271
            3   O1c O    18.1941  -14.7271
            4   O1c O    19.5649  -13.2865
            5   O3b O    19.5649  -16.1043
            6   C1y C    22.4832  -15.4916
            7   C1y C    23.6706  -14.8094
            8   C1y C    22.4832  -16.8812
            9   C1y C    24.8773  -15.4916
            10  O1a O    23.6644  -13.5022
            11  C1y C    23.6706  -17.5824
            12  O1a O    21.2892  -17.5634
            13  C1y C    24.8773  -16.8812
            14  O1a O    26.0647  -14.8030
            15  O1a O    23.6644  -18.9594
            16  O1a O    26.0647  -17.5698
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1 #Up
            15   13  16 1 #Down
            16   11  13 1


entry: C01179
name: --- - 3-(4-Hydroxyphenyl)pyruvate - 4-Hydroxyphenylpyruvate - p-Hydroxyphenylpyruvic acid
formula: C9H8O4
kcf:
ATOM        13
            1   C5a C    -1.0966    0.1897
            2   C6a C    -1.8103    0.6000
            3   C1b C    -0.3828    0.6000
            4   O5a O    -1.0966   -0.6379
            5   O6a O    -2.5276    0.1897
            6   O6a O    -1.8103    1.4241
            7   C8y C     0.3310    0.1897
            8   C8x C     0.3276   -0.6310
            9   C8x C     1.0414    0.6069
            10  C8x C     1.0414   -1.0448
            11  C8x C     1.7552    0.1931
            12  C8y C     1.7552   -0.6310
            13  O1a O     2.4724   -1.0448
BOND        13
            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     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 2
            12   12  13 1
            13   11  12 1


entry: C01180
name: --- - 4-Methylthio-2-oxobutanoic acid - 4-Methylthio-2-oxobutanoate
formula: C5H8O3S
kcf:
ATOM        9
            1   C5a C     0.4793   -0.1828
            2   C6a C     1.2000    0.2276
            3   C1b C    -0.2379    0.2276
            4   O5a O     0.4793   -1.0138
            5   O6a O     1.9138   -0.1828
            6   O6a O     1.2000    1.0621
            7   C1b C    -0.9586   -0.1828
            8   S2a S    -1.6759    0.2276
            9   C1a C    -2.3966   -0.1828
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 1
            8     8   9 1


entry: C01181
name: --- - 4-Trimethylammoniobutanoate
formula: C7H16NO2
kcf:
ATOM        10
            1   N1d N    -1.0621   -0.0552 #+
            2   C1b C    -0.4103   -0.4310
            3   C1a C    -1.9517   -0.4310
            4   C1a C    -1.0690    0.8655
            5   C1a C    -1.9828    0.3241
            6   C1b C     0.2448   -0.0552
            7   C1b C     0.9034   -0.4310
            8   C6a C     1.5552   -0.0552
            9   O6a O     2.2172   -0.4310
            10  O6a O     1.5552    0.7034
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2


entry: C01182
name: --- - D-Ribulose 1,5-bisphosphate
formula: C5H12O11P2
kcf:
ATOM        18
            1   P1b P     0.4862   -2.1103
            2   O2b O    -0.2586   -2.1103
            3   O1c O     1.2379   -2.1103
            4   O1c O     0.4862   -1.3586
            5   O3b O     0.4828   -2.8586
            6   C1b C    -0.9103   -1.7345
            7   C1c C    -0.8966   -0.6345
            8   C1c C    -0.8966    0.1172
            9   O1a O    -0.1448   -0.6345
            10  C5a C    -0.8966    0.8655
            11  O1a O    -0.1448    0.1172
            12  C1b C    -0.8966    1.6172
            13  O5a O    -0.1448    0.8655
            14  O2b O    -0.2483    1.9897
            15  P1b P     0.5000    1.9966
            16  O1c O     1.2483    1.9966
            17  O1c O     0.4966    2.7448
            18  O3b O     0.4966    1.2448
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2


entry: C01183
name: --- - N,N-Dimethylaniline N-oxide
formula: C8H11NO
kcf:
ATOM        10
            1   C8y C     0.0034   -0.0379
            2   C8x C    -0.6414   -0.4103
            3   C8x C     0.6586   -0.4103
            4   N1d N     0.0034    0.7069 #+
            5   C8x C    -0.6414   -1.1655
            6   C8x C     0.6586   -1.1655
            7   C1a C     0.8483    1.1138
            8   C1a C     0.0138    1.7621
            9   O0  O    -0.9034    1.1517 #-
            10  C8x C     0.0034   -1.5483
BOND        10
            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     4   8 1
            8     4   9 1
            9     5  10 2
            10    6  10 1


entry: C01185
formula: C11H15NO9P
name:
--- 
- Nicotinate D-ribonucleotide
- beta-Nicotinate D-ribonucleotide
- Nicotinate ribonucleotide
- Nicotinic acid ribonucleotide

kcf:
ATOM        22
            1   C1y C    23.0606  -17.6124
            2   N5y N    24.7849  -16.5135 #+
            3   O2x O    21.9325  -16.7883
            4   C1y C    22.6456  -18.8925
            5   C8x C    25.9889  -15.8121
            6   C8x C    23.6042  -15.8121
            7   C1y C    20.8219  -17.5890
            8   C1y C    21.2545  -18.8925
            9   O1a O    23.4523  -19.9914
            10  C8y C    25.9889  -14.4270
            11  C8x C    23.6042  -14.4270
            12  C1b C    19.5303  -17.1799
            13  O1a O    20.4829  -20.0031
            14  C8x C    24.7849  -13.7489
            15  C6a C    27.0997  -13.7430
            16  O2b O    18.7119  -18.2730
            17  O6a O    28.2745  -14.4270
            18  O6a O    27.0880  -12.5212
            19  P1b P    17.3385  -18.2730
            20  O1c O    17.3442  -16.7887
            21  O1c O    17.3325  -19.6873
            22  O3b O    15.9240  -18.2613
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    7   8 1
            23   11  14 2


entry: C01186
formula: C6H14N2O2
name:
--- 
- (3S,5S)-3,5-Diaminohexanoate
- L-erythro-3,5-Diaminohexanoate
- (3S,5S)-3,5-Diaminocaproate
- L-erythro-3,5-Diaminocaproate

kcf:
ATOM        10
            1   C1b C    -0.7172   -0.4966
            2   C1c C     0.0000   -0.0828
            3   C1c C    -1.4379   -0.0828
            4   C1b C     0.7172   -0.4966
            5   N1a N     0.0000    0.7483
            6   C1a C    -2.1552   -0.4966
            7   N1a N    -1.4379    0.7483
            8   C6a C     1.4379   -0.0828
            9   O6a O     2.1552   -0.5000
            10  O6a O     1.4345    0.7483
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     8   9 1
            9     8  10 2


entry: C01187
formula: C8H14O8
name:
--- 
- 3-Deoxy-D-manno-octulosonate
- KDO
- 2-Dehydro-3-deoxy-D-octonate
- 3-Deoxy-D-manno-2-octulosonate
- 3-Deoxyoctulosonic acid

kcf:
ATOM        16
            1   C1c C    -0.1897   -0.4483
            2   C1c C    -0.1897   -1.2724
            3   C1c C    -0.1897    0.3793
            4   O1a O    -1.0138   -0.4483
            5   C1c C    -0.1897   -2.0966
            6   O1a O     0.6414   -1.2724
            7   C1b C    -0.1862    1.2034
            8   O1a O    -1.0138    0.3793
            9   C1b C    -0.1897   -2.9207
            10  O1a O     0.6414   -2.0966
            11  C5a C     0.4034    1.7897
            12  O1a O    -0.9000   -3.3345
            13  C6a C     0.4034    2.6172
            14  O5a O     1.1655    1.4759
            15  O6a O    -0.3103    3.0241
            16  O6a O     1.1172    3.0241
BOND        15
            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     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   13  16 2


entry: C01188
name: --- - 3-Hydroxy-2-methylpropanoate - 3-Hydroxyisobutyrate - 3-Hydroxyisobutyric acid
formula: C4H8O3
kcf:
ATOM        7
            1   C1c C    -0.1034   -0.1793
            2   C6a C     0.6138    0.2345
            3   C1b C    -0.8138    0.2345
            4   C1a C    -0.1034   -1.0000
            5   O6a O     1.3276   -0.1793
            6   O6a O     0.6138    1.0655
            7   O1a O    -1.5310   -0.1793
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C01189
name: --- - 5alpha-Cholest-7-en-3beta-ol - Lathosterol
formula: C27H46O
kcf:
ATOM        28
            1   C1y C     0.2310   -0.2414
            2   C2y C    -0.4862   -0.6552
            3   C1z C     0.2310    0.5621
            4   C1x C     1.0103   -0.4897
            5   C1y C    -1.2138   -0.2414
            6   C2x C    -0.4862   -1.4552
            7   C1y C     1.0103    0.8069
            8   C1x C    -0.4862    0.9690
            9   C1a C     0.2310    1.3724
            10  C1x C     1.4724    0.1897
            11  C1z C    -1.9310   -0.6552
            12  C1x C    -1.2138    0.5621
            13  C1x C    -1.2138   -1.8655
            14  C1c C     1.3241    1.5793
            15  C1y C    -1.9310   -1.4552
            16  C1x C    -2.6552   -0.2414
            17  C1a C    -1.9276    0.1138
            18  C1b C     2.1345    1.6965
            19  C1a C     0.7828    2.2207
            20  C1x C    -2.6552   -1.8655
            21  C1x C    -3.3759   -0.6552
            22  C1b C     2.6552    1.0517
            23  C1y C    -3.3759   -1.4552
            24  C1b C     3.4897    1.1586
            25  O1a O    -4.1069   -1.8655
            26  C1c C     4.0034    0.5034
            27  C1a C     3.6621   -0.2414
            28  C1a C     4.8241    0.6034
BOND        31
            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     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 1
            31   21  23 1


entry: C01190
name: --- - Glucosylceramide - Glucocerebroside - D-Glucosyl-N-acylsphingosine
formula: C25H46NO8R
kcf:
ATOM        35
            1   C1y C    -3.0138    0.0172
            2   O2x O    -3.5621    0.3379
            3   O2a O    -2.3759    0.3069
            4   C1y C    -3.0172   -0.6172
            5   C1y C    -4.1069    0.0172
            6   C1b C    -1.8035   -0.1000
            7   C1y C    -3.5621   -0.9379
            8   O1a O    -2.4621   -0.9414
            9   C1y C    -4.1103   -0.6172
            10  C1b C    -4.6517    0.3379
            11  C1c C    -1.2828    0.2034
            12  O1a O    -3.5655   -1.5724
            13  O1a O    -4.6517   -0.9379
            14  O1a O    -5.1379   -0.0759
            15  C1c C    -0.7552   -0.1000
            16  N1b N    -1.2828    0.8103
            17  C2b C    -0.2241    0.2034
            18  O1a O    -0.7552   -0.7069
            19  C5a C    -0.7586    1.1103
            20  C2b C     0.3000   -0.1000
            21  O5a O    -0.7586    1.7172
            22  R   R    -0.2345    0.8103
            23  C1b C     0.8241    0.2034
            24  C1b C     1.3448   -0.1000
            25  C1b C     1.8793    0.2034
            26  C1b C     2.4035   -0.1000
            27  C1b C     2.9310    0.2034
            28  C1b C     3.4552   -0.1000
            29  C1b C     3.9862    0.2034
            30  C1b C     4.5069   -0.1000
            31  C1b C     5.0310    0.2034
            32  C1b C     5.5655   -0.1000
            33  C1b C     6.0862    0.2034
            34  C1b C     6.6172   -0.1000
            35  C1a C     7.1379    0.2034
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    7   9 1


entry: C01191
name: --- - Dolichyl D-xylosyl phosphate
formula: C15H29O8P(C5H8)n
kcf:
ATOM        29
            1   C1y C    -3.8690   -0.2586
            2   C1y C    -3.8690   -0.9690
            3   O2x O    -4.4931    0.0966
            4   O2b O    -3.3483    0.0621
            5   C1y C    -4.4931   -1.3310
            6   O1a O    -3.2517   -1.3310
            7   C1x C    -5.1069   -0.2586
            8   P1b P    -2.5586    0.0621
            9   C1y C    -5.1069   -0.9690
            10  O1a O    -4.4931   -2.0379
            11  O2b O    -1.7690    0.0621
            12  O1c O    -2.5552    0.8448
            13  O3b O    -2.5552   -0.7276
            14  O1a O    -5.7172   -1.3310
            15  C1b C    -1.0897    0.4517
            16  C1b C    -0.4103    0.0655
            17  C1c C     0.2724    0.4621
            18  C1b C     0.9517    0.0690
            19  C1a C     0.2759    1.2448
            20  C1b C     1.7310    0.4655
            21  C2b C     2.4069    0.0690
            22  C2c C     3.0931    0.4655
            23  C1b C     3.7724    0.0690
            24  C1a C     3.1000    1.2483
            25  C1b C     4.5103    0.4655
            26  C2b C     5.1897    0.0690
            27  C2c C     5.8759    0.4655
            28  C1a C     6.5586    0.0690
            29  C1a C     5.8793    1.2483
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   11  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   27  29 1
            29    7   9 1


entry: C01192
name: --- - Palmitoylglycerone phosphate
formula: C19H37O7P
kcf:
ATOM        27
            1   C7a C    -1.9793    0.4448
            2   O7a O    -1.9759   -0.3828
            3   C1b C    -1.2621    0.8552
            4   O7a O    -2.6897    0.8586
            5   C1b C    -1.9793   -1.2069
            6   C1b C    -0.5483    0.4448
            7   C5a C    -1.2655   -1.6172
            8   C1b C     0.1655    0.8552
            9   C1b C    -1.2655   -2.4448
            10  O5a O    -0.5483   -1.2069
            11  C1b C     0.8793    0.4448
            12  O2b O    -0.5483   -2.8552
            13  C1b C     1.5931    0.8552
            14  P1b P     0.2724   -2.8517
            15  C1b C     2.3103    0.4448
            16  O1c O     1.1000   -2.8517
            17  O1c O     0.2724   -2.0276
            18  O3b O     0.2724   -3.6759
            19  C1b C     3.0276    0.8655
            20  C1b C     3.0276    1.6897
            21  C1b C     2.3103    2.1000
            22  C1b C     1.5931    1.6897
            23  C1b C     0.8759    2.0966
            24  C1b C     0.1655    1.6759
            25  C1b C    -0.5517    2.0828
            26  C1b C    -1.2621    1.6586
            27  C1a C    -1.9828    2.0655
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1


entry: C01194
formula: C11H17O13PR2
name:
--- 
- 1-Phosphatidyl-D-myo-inositol
- 1-Phosphatidyl-1D-myo-inositol
- 1-Phosphatidyl-myo-inositol
- Phosphatidyl-1D-myo-inositol
- (3-Phosphatidyl)-1-D-inositol
- 1,2-Diacyl-sn-glycero-3-phosphoinositol

kcf:
ATOM        27
            1   C1y C     1.4552   -0.1793
            2   C1y C     2.1724    0.2345
            3   C1y C     1.4552   -1.0138
            4   O2b O     0.7448    0.2345
            5   C1y C     2.9000   -0.1793
            6   O1a O     2.1690    1.0586
            7   C1y C     2.1724   -1.4379
            8   O1a O     0.7448   -1.4207
            9   P1b P    -0.0828    0.2345
            10  C1y C     2.9000   -1.0138
            11  O1a O     3.6103    0.2345
            12  O1a O     2.1690   -2.2621
            13  O2b O    -0.9034    0.2276
            14  O1c O    -0.0828    1.0586
            15  O3b O    -0.0828   -0.5931
            16  O1a O     3.6103   -1.4207
            17  C1b C    -1.6207   -0.1828
            18  C1c C    -2.3345    0.2276
            19  C1b C    -2.3345    1.0552
            20  O7a O    -3.0448   -0.1828
            21  O7a O    -1.6207    1.4690
            22  C7a C    -3.0448   -1.0103
            23  C7a C    -1.6207    2.2897
            24  O7a O    -2.3345   -1.4207
            25  R   R    -3.7655   -1.4207
            26  O7a O    -2.3345    2.7034
            27  R   R    -0.9034    2.7034
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 2
            24   22  25 1
            25   23  26 2
            26   23  27 1
            27    7  10 1


entry: C01195
name: --- - 1-Phospho-alpha-D-glucuronate
formula: C6H11O10P
kcf:
ATOM        17
            1   C1y C    22.5770  -15.4862
            2   O2x O    21.3510  -14.7865
            3   C1y C    22.5770  -16.8984
            4   O2b O    23.7838  -14.7865
            5   C1y C    20.1442  -15.4862
            6   C1y C    21.3510  -17.6109
            7   O1a O    23.7838  -17.5916
            8   P1b P    25.1765  -14.7802
            9   C1y C    20.1442  -16.8984
            10  C6a C    18.9311  -14.7865
            11  O1a O    21.3445  -19.0102
            12  O1c O    26.5695  -14.7802
            13  O1c O    25.1702  -13.3872
            14  O3b O    25.1765  -16.1795
            15  O1a O    18.9311  -17.5916
            16  O6a O    18.9311  -13.3935
            17  O6a O    17.7243  -15.4862
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16   10  17 2
            17    6   9 1


entry: C01196
name: --- - 3'-Hydroxyoligoribonucleotide
formula: C10H17O10PR2(C5H8O6PR)n
kcf:
ATOM        36
            1   C1y C     0.0931   -0.3276
            2   C1y C    -0.1655    0.4517
            3   C1y C     0.9241   -0.3276
            4   O2b O    -0.4103   -1.0276
            5   O2x O     0.4931    0.9276
            6   C1b C    -0.9828    0.7172
            7   C1y C     1.1621    0.4379
            8   O1a O     1.4138   -0.9931
            9   P1b P    -0.4138   -1.8862
            10  O2b O    -1.1621    1.8862
            11  R   R     1.9483    0.6897
            12  O2b O     0.4483   -1.8862
            13  O1c O    -0.4172   -2.7483
            14  O3b O    -1.2759   -1.8828
            15  P1b P    -1.9690    1.8828
            16  C1b C     0.6207   -3.0552
            17  O2b O    -1.9621    2.6897
            18  O1c O    -1.9724    1.0759
            19  O3b O    -2.7724    1.8862
            20  C1y C     1.4379   -3.3241
            21  C1y C    -1.4862    3.3448
            22  C1y C     1.6931   -4.1034
            23  O2x O     2.1000   -2.8483
            24  C1y C    -1.7414    4.1138
            25  C1y C    -0.6552    3.3448
            26  C1y C     2.5276   -4.1034
            27  O1a O     1.1862   -4.7966
            28  C1y C     2.7621   -3.3345
            29  O2x O    -1.0862    4.5897
            30  C1b C    -2.5103    4.3586
            31  C1y C    -0.4138    4.1034
            32  O1a O    -0.1655    2.6793
            33  O1a O     3.0172   -4.7655
            34  R   R     3.5828   -3.0621
            35  O1a O    -3.1103    3.8138
            36  R   R     0.3724    4.3448
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1


entry: C01197
name: --- - 3,4-Dihydroxy-trans-cinnamate - trans-Caffeate
formula: C9H8O4
kcf:
ATOM        13
            1   C8y C    15.1200  -18.6900
            2   C8x C    15.1200  -20.0900
            3   C8x C    16.3324  -20.7900
            4   C8y C    17.5449  -20.0900
            5   C8y C    17.5449  -18.6900
            6   C8x C    16.3324  -17.9900
            7   O1a O    18.7760  -20.8010
            8   O1a O    18.7760  -17.9790
            9   C2b C    13.9076  -17.9900
            10  C2b C    12.7121  -18.6804
            11  C6a C    11.5247  -17.9949
            12  O6a O    10.3335  -18.6829
            13  O6a O    11.5245  -16.5902
BOND        13
            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   8 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   11  13 2


entry: C01198
formula: C9H10O3
name:
--- 
- 3-(2-Hydroxyphenyl)propanoate
- 2-Hydroxyphenylpropanoate
- 3-(2-Hydroxyphenyl)propionic acid
- Melilotate
- 3-(2-Hydroxyphenyl)propionate

kcf:
ATOM        12
            1   C8y C    -0.3103    0.1103
            2   C8y C    -0.6828    0.7655
            3   C1b C     0.4414    0.1103
            4   C8x C    -0.6862   -0.5483
            5   C8x C    -1.4448    0.7586
            6   O1a O    -0.3103    1.4138
            7   C1b C     0.8138   -0.5414
            8   C8x C    -1.4379   -0.5517
            9   C8x C    -1.8207    0.1000
            10  C6a C     1.5655   -0.5414
            11  O6a O     1.9379   -1.1931
            12  O6a O     1.9379    0.1103
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12    8   9 1


entry: C01199
name: --- - 5'-Hydroxyoligoribonucleotide
formula: C10H17O10PR2(C5H8O6PR)n
kcf:
ATOM        36
            1   C1y C     0.0931   -0.3276
            2   C1y C    -0.1655    0.4517
            3   C1y C     0.9241   -0.3276
            4   O2b O    -0.4103   -1.0276
            5   O2x O     0.4931    0.9276
            6   C1b C    -0.9828    0.7172
            7   C1y C     1.1621    0.4379
            8   O1a O     1.4138   -0.9931
            9   P1b P    -0.4138   -1.8862
            10  O2b O    -1.1621    1.8862
            11  R   R     1.9483    0.6862
            12  O2b O     0.4483   -1.8862
            13  O1c O    -0.4172   -2.7483
            14  O3b O    -1.2759   -1.8828
            15  P1b P    -1.9690    1.8828
            16  C1b C     0.6207   -3.0552
            17  O2b O    -1.9621    2.6862
            18  O1c O    -1.9724    1.0759
            19  O3b O    -2.7724    1.8862
            20  C1y C     1.4379   -3.3241
            21  C1y C    -1.4862    3.3448
            22  C1y C     1.6931   -4.1034
            23  O2x O     2.1000   -2.8483
            24  C1y C    -1.7414    4.1138
            25  C1y C    -0.6552    3.3448
            26  C1y C     2.5276   -4.1034
            27  O1a O     1.1862   -4.7966
            28  C1y C     2.7621   -3.3345
            29  O2x O    -1.0862    4.5897
            30  C1b C    -2.5103    4.3586
            31  C1y C    -0.4138    4.1034
            32  O1a O    -0.1655    2.6793
            33  O1a O     3.0172   -4.7690
            34  R   R     3.5828   -3.0621
            35  O1a O    -3.1103    3.8103
            36  R   R     0.3724    4.3448
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1


entry: C01200
name: --- - N-Acylneuraminate 9-phosphate
formula: C10H17NO12PR
kcf:
ATOM        25
            1   C1y C    -0.2207   -0.3379
            2   C1y C    -0.2207   -1.0897
            3   O2x O    -0.8793    0.0310
            4   C1c C     0.3931    0.6241
            5   C1y C    -0.8793   -1.4655
            6   N1b N     0.4276   -1.4655
            7   C1z C    -1.5276   -0.3414
            8   C1c C     0.3897    1.3759
            9   O1a O    -0.3586    0.6241
            10  C1x C    -1.5276   -1.0897
            11  O1a O    -0.8759   -2.2172
            12  C5a C     0.4310   -2.2138
            13  C6a C    -1.9310    0.2931
            14  O1a O    -2.2759   -0.6379
            15  C1b C     0.9207    1.9069
            16  O1a O    -0.3586    1.3759
            17  O5a O    -0.2172   -2.5897
            18  R   R     1.0793   -2.5897
            19  O6a O    -2.7621    0.2966
            20  O6a O    -1.5828    0.9552
            21  O2b O     1.6448    1.7103
            22  P1b P     2.3966    1.7138
            23  O1c O     3.1448    1.7138
            24  O1c O     2.3966    2.4621
            25  O3b O     2.3966    0.9621
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   15  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25    7  10 1


entry: C01201
name: --- - N(omega)-(ADP-D-ribosyl)-L-arginine
formula: C21H35N9O15P2
kcf:
ATOM        47
            1   N4y N     4.5379    0.5724
            2   C8y C     3.9862    0.7448
            3   C1y C     4.3897   -0.3966
            4   C8x C     4.8724    1.0448
            5   C8y C     3.9828    1.3241
            6   N5x N     3.4793    0.4483
            7   O2x O     3.9103   -0.0517
            8   C1y C     4.2138   -0.9414
            9   N5x N     4.5310    1.5035
            10  C8y C     3.4724    1.6172
            11  C8x C     2.9690    0.7345
            12  C1y C     3.4448   -0.3862
            13  C1y C     3.6276   -0.9414
            14  O1a O     4.5586   -1.4103
            15  N5x N     2.9655    1.3207
            16  N1a N     3.4724    2.1931
            17  C1b C     2.8931   -0.2172
            18  O1a O     3.2931   -1.4103
            19  O2b O     2.4276   -0.1966
            20  P1b P     1.8035   -0.1931
            21  O2c O     1.0207   -0.1966
            22  O1c O     1.8035   -0.8724
            23  O3b O     1.8035    0.4517
            24  P1b P     0.2966   -0.1931
            25  O2b O    -0.3276   -0.1966
            26  O1c O     0.2966   -0.8379
            27  O3b O     0.2966    0.4552
            28  C1b C    -0.9345   -0.1897
            29  C1y C    -1.4759   -0.3793
            30  O2x O    -1.9586   -0.0586
            31  C1y C    -1.6276   -0.9724
            32  C1y C    -2.4241   -0.4241
            33  C1y C    -2.2276   -0.9862
            34  O1a O    -1.2828   -1.4000
            35  N1b N    -2.9931   -0.0931
            36  O1a O    -2.5552   -1.4414
            37  C2c C    -3.5414    0.2345
            38  N1b N    -4.1000   -0.0759
            39  N2a N    -3.5310    0.8759
            40  C1b C    -4.6517    0.2483
            41  C1b C    -5.2103   -0.0621
            42  C1b C    -5.7586    0.2655
            43  C1c C    -6.3241   -0.0448
            44  C6a C    -6.8448    0.2966
            45  N1a N    -6.3000   -0.6862
            46  O6a O    -7.4035   -0.0172
            47  O6a O    -6.8655    0.9379
BOND        50
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   29  28 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1 #Up
            36   35  37 1
            37   37  38 1
            38   37  39 2
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 1 #Down
            45   44  46 1
            46   44  47 2
            47    5   9 1
            48   11  15 1
            49   12  13 1
            50   32  33 1


entry: C01203
name: --- - Oleoyl-[acyl-carrier protein]
formula: C18H33OSR
kcf:
ATOM        21
            1   C1b C     6.8500  -12.7241
            2   C1b C     6.1288  -12.3128
            3   C1b C     7.5637  -12.3094
            4   C1b C     5.4151  -12.7276
            5   C1b C     8.2807  -12.7241
            6   C2b C     4.6980  -12.3163
            7   C1b C     8.9944  -12.3094
            8   C2b C     3.8753  -12.3197
            9   C1b C     9.7115  -12.7207
            10  C1b C     3.1616  -12.7345
            11  C5a C    10.4251  -12.3059
            12  C1b C     2.4445  -12.3197
            13  S2a S    11.1422  -12.7207
            14  O5a O    10.4217  -11.4797
            15  C1b C     1.7309  -12.7345
            16  R   R    11.9650  -12.7172
            17  C1b C     1.0138  -12.3197
            18  C1b C     0.3001  -12.7345
            19  C1b C    -0.4135  -12.3197
            20  C1b C    -1.1306  -12.7345
            21  C1a C    -1.8342  -12.3197
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1


entry: C01204
formula: C6H18O24P6
name:
--- 
- myo-Inositol hexakisphosphate
- Phytic acid
- Phytate
- 1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate
- D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate
- myo-Inositol 1,2,3,4,5,6-hexakisphosphate
- Inositol 1,2,3,4,5,6-hexakisphosphate

kcf:
ATOM        36
            1   O1c O    20.3757  -16.3679
            2   P1b P    21.7821  -16.3679
            3   O3b O    23.1885  -16.3679
            4   O2b O    21.7821  -17.7743
            5   O1c O    21.7821  -14.9615
            6   P1b P    24.5940  -23.3297
            7   O2b O    24.5940  -22.0639
            8   O1c O    23.1876  -23.3297
            9   O1c O    24.5940  -24.7362
            10  O3b O    25.8598  -23.3297
            11  O2b O    24.5940  -16.4382
            12  P1b P    27.4056  -22.0639
            13  O2b O    27.4056  -20.6575
            14  O3b O    25.9991  -22.0639
            15  O1c O    27.4056  -23.4000
            16  O1c O    28.8120  -22.0639
            17  C1y C    25.7191  -19.9543
            18  C1y C    25.7191  -18.5479
            19  C1y C    24.5940  -20.6575
            20  C1y C    24.5940  -17.8446
            21  O2b O    26.9146  -17.8446
            22  C1y C    23.3985  -19.9543
            23  C1y C    23.3985  -18.5479
            24  P1b P    28.3210  -17.8446
            25  O2b O    22.1327  -20.6575
            26  O1c O    29.7275  -17.8446
            27  O1c O    28.3210  -19.2511
            28  O3b O    28.3210  -16.4382
            29  P1b P    20.7966  -20.6575
            30  O1c O    19.3902  -20.6575
            31  O1c O    20.7966  -22.0639
            32  O3b O    20.7963  -19.2511
            33  P1b P    24.5940  -15.0318
            34  O1c O    24.5940  -13.6253
            35  O1c O    26.0004  -15.0318
            36  O3b O    23.1876  -15.0318
BOND        36
            1     2   5 1
            2     6   7 1
            3     6   8 1
            4     6   9 1
            5     6  10 2
            6     1   2 1
            7     2   3 2
            8     2   4 1
            9    12  13 1
            10   12  14 2
            11   12  15 1
            12   12  16 1
            13   17  13 1 #Down
            14   17  18 1
            15   17  19 1
            16   18  20 1
            17   18  21 1 #Up
            18   19  22 1
            19   19   7 1 #Up
            20   20  23 1
            21   20  11 1 #Down
            22   21  24 1
            23   22  25 1 #Up
            24   23   4 1 #Up
            25   24  26 1
            26   24  27 1
            27   24  28 2
            28   25  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32   22  23 1
            33   11  33 1
            34   33  34 1
            35   33  35 1
            36   33  36 2


entry: C01205
name: --- - (R)-3-Amino-2-methylpropanoate - D-3-Amino-isobutanoate
formula: C4H9NO2
kcf:
ATOM        7
            1   C1c C    28.8045  -20.6044
            2   C6a C    30.0219  -19.9019
            3   C1b C    27.5928  -19.9019
            4   C1a C    28.8045  -21.9975
            5   O6a O    31.2335  -20.6044
            6   O6a O    30.0160  -18.4971
            7   N1a N    26.3870  -20.6044
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C01207
name: --- - 3-(3,4-Dihydroxyphenyl)lactate
formula: C9H10O5
kcf:
ATOM        14
            1   C8y C    20.0744  -16.7719
            2   C8y C    19.3566  -15.5607
            3   C8x C    21.4652  -16.7656
            4   O1a O    19.3823  -18.1232
            5   C8x C    20.0553  -14.3366
            6   O1a O    17.9595  -15.5670
            7   C8y C    22.1639  -15.5413
            8   C8x C    21.4717  -14.3237
            9   C1b C    23.5611  -15.5413
            10  C1c C    24.2532  -16.7528
            11  C6a C    25.6504  -16.7528
            12  O1a O    23.5547  -18.1676
            13  O6a O    26.3427  -18.1741
            14  O6a O    26.3427  -15.5413
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14    7   8 2


entry: C01209
name: --- - Malonyl-[acyl-carrier protein]
formula: C3H3O3SR
kcf:
ATOM        8
            1   C5a C    27.4735  -25.4100
            2   C1b C    26.2638  -26.1114
            3   S2a S    28.6831  -26.1114
            4   O5a O    27.4671  -24.0074
            5   C6a C    25.0478  -25.4100
            6   R   R    30.0793  -26.1114
            7   O6a O    25.0544  -24.0074
            8   O6a O    23.8382  -26.1114
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2


entry: C01210
name: --- - N-Methylethanolamine phosphate
formula: C3H10NO4P
kcf:
ATOM        9
            1   O2b O     0.3759   -0.0690
            2   P1b P     1.1517   -0.0655
            3   C1b C    -0.3034    0.3241
            4   O1c O     1.9379   -0.0655
            5   O1c O     1.1517    0.7207
            6   O3b O     1.1517   -0.8448
            7   C1b C    -0.9759   -0.0690
            8   N1b N    -1.8448    0.3241
            9   C1a C    -2.6483   -0.2517
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1


entry: C01211
formula: C6H14N2O3
name:
--- 
- Procollagen 5-hydroxy-L-lysine
- Procollagen L-erythro-5-hydroxy-L-lysine
- 5-Hydroxy-L-lysine
- 5-Hydroxylysine

kcf:
ATOM        11
            1   C1b C    29.0332  -19.9731
            2   C1b C    27.8176  -20.6684
            3   C1c C    30.2427  -20.6627
            4   C1c C    26.6079  -19.9788
            5   C6a C    31.4583  -19.9614
            6   N1a N    30.2427  -22.0650
            7   C1b C    25.3924  -20.6742
            8   O1a O    26.6021  -18.5705
            9   O6a O    32.6738  -20.6567
            10  O6a O    31.4524  -18.5588
            11  N1a N    24.1768  -19.9848
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    7  11 1


entry: C01212
name: --- - UDP-N-acetylmuramoyl-L-alanine
formula: C23H36N4O20P2
kcf:
ATOM        49
            1   C1y C    -1.7621    0.9414
            2   C1y C    -1.7621    0.1310
            3   O2x O    -2.4655    1.3414
            4   O2b O    -1.0655    1.3414
            5   C1y C    -2.4655   -0.2759
            6   N1b N    -0.9724   -0.5966
            7   C1y C    -3.1586    0.9414
            8   P1b P    -0.2621    1.3414
            9   C1y C    -3.1586    0.1310
            10  O2a O    -2.4655   -1.0828
            11  C5a C    -0.9724   -1.4034
            12  C1b C    -3.8517    1.3414
            13  O2c O     0.5379    1.3414
            14  O1c O    -0.2621    2.1448
            15  O3b O    -0.2621    0.5414
            16  O1a O    -3.8552   -0.2655
            17  C1c C    -3.1621   -1.4793
            18  C1a C    -0.2759   -1.8000
            19  O5a O    -1.6655   -1.8035
            20  O1a O    -3.8586    2.1690
            21  P1b P     1.3379    1.3414
            22  C5a C    -3.1655   -2.2828
            23  C1a C    -3.8552   -1.0793
            24  O2b O     2.1448    1.3414
            25  O1c O     1.3414    2.1448
            26  O3b O     1.3379    0.5414
            27  N1b N    -4.0483   -2.9655
            28  O5a O    -2.4724   -2.6828
            29  C1b C     2.3172    0.5552
            30  C1c C    -4.0586   -3.7586
            31  C1y C     3.0793    0.3103
            32  C6a C    -4.8276   -4.0207
            33  C1a C    -3.3828   -4.2138
            34  O2x O     3.7172    0.7793
            35  C1y C     3.3379   -0.4517
            36  O6a O    -5.4862   -3.5552
            37  O6a O    -4.8276   -4.8241
            38  C1y C     4.3759    0.2966
            39  C1y C     4.1345   -0.4517
            40  O1a O     2.8690   -1.1035
            41  N4y N     5.0034    1.6035
            42  O1a O     4.6138   -1.1000
            43  C8y C     4.3103    2.0138
            44  C8x C     5.7069    2.0138
            45  N4x N     4.3103    2.8276
            46  O5x O     3.6138    1.6172
            47  C8x C     5.7069    2.8276
            48  C8y C     5.0069    3.2276
            49  O5x O     5.0034    4.0241
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   27  30 1
            30   31  29 1 #Up
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Down
            40   38  41 1 #Up
            41   39  42 1 #Down
            42   41  43 1
            43   41  44 1
            44   43  45 1
            45   43  46 2
            46   44  47 2
            47   45  48 1
            48   48  49 2
            49    7   9 1
            50   38  39 1
            51   47  48 1


entry: C01213
formula: C25H40N7O19P3S
name:
--- 
- (R)-2-Methyl-3-oxopropanoyl-CoA
- (R)-2-Methyl-3-oxopropionyl-CoA
- (R)-3-Oxo-2-methylpropanoyl-CoA
- (R)-Methylmalonyl-CoA

kcf:
ATOM        55
            1   N4y N     0.3103    2.2345
            2   C1y C    -0.3897    2.0448
            3   C8y C     0.8793    1.7828
            4   C8x C     0.5690    2.9138
            5   C1y C    -0.6069    1.3724
            6   O2x O    -0.9793    2.4793
            7   C8y C     1.4897    2.1793
            8   N5x N     0.9207    1.0586
            9   N5x N     1.2966    2.8793
            10  C1y C    -1.3414    1.3724
            11  O1a O    -0.1793    0.7931
            12  C1y C    -1.5655    2.0552
            13  C8y C     2.1379    1.8552
            14  C8x C     1.5724    0.7310
            15  O2b O    -1.7035    0.8586
            16  C1b C    -2.2448    2.2724
            17  N5x N     2.1793    1.1310
            18  N1a N     2.7655    2.2207
            19  P1b P    -2.4690    0.8621
            20  O2b O    -3.2207    1.8035
            21  O1c O    -3.1724    0.8448
            22  O1c O    -2.4759    0.1379
            23  O3b O    -2.5310    1.6483
            24  P1b P    -4.4276    1.2862
            25  O2c O    -4.4276   -0.1690
            26  O1c O    -4.4379    1.9931
            27  O3b O    -5.1483    1.3000
            28  P1b P    -4.4276   -1.6552
            29  O2b O    -3.6448   -1.6552
            30  O1c O    -4.4310   -2.4379
            31  O3b O    -5.1448   -1.6552
            32  C1b C    -2.9690   -1.2621
            33  C1d C    -2.2931   -1.6517
            34  C1c C    -1.6138   -1.2586
            35  C1a C    -2.2931   -2.4345
            36  C1a C    -2.2966   -0.8690
            37  C5a C    -0.9862   -1.6207
            38  O1a O    -1.6172   -0.4759
            39  N1b N    -0.3103   -1.2276
            40  O5a O    -0.9897   -2.4035
            41  C1b C     0.3655   -1.6172
            42  C1b C     1.0414   -1.2207
            43  C5a C     1.7172   -1.6103
            44  N1b N     2.3966   -1.2172
            45  O5a O     1.7138   -2.3966
            46  C1b C     3.0724   -1.6069
            47  C1b C     3.7483   -1.2138
            48  S2a S     4.4241   -1.6035
            49  C5a C     5.1000   -1.2103
            50  C1c C     5.7759   -1.6000
            51  O5a O     5.0931   -0.4276
            52  C6a C     6.4517   -1.2069
            53  C1a C     5.7655   -2.3828
            54  O6a O     7.1276   -1.5966
            55  O6a O     6.4448   -0.4241
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1 #Up
            53   52  54 1
            54   52  55 2
            55    7   9 1
            56   10  12 1
            57   14  17 1


entry: C01214
name: --- - 1-Amino-1-deoxy-scyllo-inositol - scyllo-Inosamine
formula: C6H13NO5
kcf:
ATOM        12
            1   C1y C    20.9084  -15.4648
            2   C1y C    22.1137  -14.7659
            3   C1y C    20.9084  -16.8752
            4   N1a N    19.7030  -14.7659
            5   C1y C    23.3381  -15.4648
            6   O1a O    22.1137  -13.3747
            7   C1y C    22.1137  -17.5869
            8   O1a O    19.6965  -17.5676
            9   C1y C    23.3381  -16.8752
            10  O1a O    24.5435  -14.7659
            11  O1a O    22.1137  -18.9780
            12  O1a O    24.5498  -17.5676
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1


entry: C01215
name: --- - 2-(Acetamidomethylene)succinate
formula: C7H9NO5
kcf:
ATOM        13
            1   C2c C    -0.2759    0.0931
            2   C2b C     0.4379    0.5103
            3   C1b C    -0.9897    0.5069
            4   C6a C    -0.2724   -0.7345
            5   N1b N     1.1552    0.1000
            6   C6a C    -1.7069    0.0897
            7   O6a O     0.4414   -1.1448
            8   O6a O    -0.9897   -1.1483
            9   C5a C     1.8724    0.5138
            10  O6a O    -2.4241    0.5034
            11  O6a O    -1.7069   -0.7379
            12  C1a C     2.5897    0.1034
            13  O5a O     1.8690    1.3448
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2


entry: C01216
name: --- - 2-Dehydro-3-deoxy-D-galactonate
formula: C6H10O6
kcf:
ATOM        12
            1   C1c C    21.7732  -16.6998
            2   C1b C    22.4604  -15.5561
            3   C1c C    22.4796  -17.9006
            4   O1a O    20.4433  -16.7063
            5   C5a C    21.6904  -14.2787
            6   C1b C    21.7924  -19.1145
            7   O1a O    23.7395  -17.8943
            8   C6a C    21.7667  -12.8531
            9   O5a O    23.1603  -14.2787
            10  O1a O    22.5688  -20.3917
            11  O6a O    22.9612  -12.1973
            12  O6a O    20.5402  -12.1787
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 2


entry: C01217
name: --- - 5,6,7,8-Tetrahydromethanopterin - H4MPT
formula: C30H45N6O16P
kcf:
ATOM        53
            1   C8y C     2.3059   -6.0951
            2   C8y C     2.3059   -6.9302
            3   N1x N     3.0276   -5.6741
            4   C8y C     1.5807   -5.6852
            5   N1x N     3.0310   -7.3477
            6   N5x N     1.5807   -7.3512
            7   C1y C     3.7561   -6.0917
            8   N4x N     0.8743   -6.0951
            9   O5x O     1.5807   -4.8612
            10  C1y C     3.7596   -6.9336
            11  C8y C     0.8743   -6.9302
            12  C1c C     4.4668   -5.6776
            13  N1a N     0.1648   -7.3366
            14  N1b N     5.1767   -6.0841
            15  C1a C     4.4814   -4.8758
            16  C8y C     5.8932   -5.6816
            17  C8x C     5.8932   -4.8508
            18  C8x C     6.6031   -6.0991
            19  C8x C     6.6031   -4.4366
            20  C8x C     7.3249   -5.6816
            21  C8y C     7.3249   -4.8508
            22  C1b C     8.0389   -4.4366
            23  C1c C     8.7530   -4.8431
            24  C1c C     9.4637   -4.4332
            25  O1a O     8.7530   -5.6671
            26  C1c C    10.1736   -4.8431
            27  O1a O     9.4637   -3.6092
            28  C1b C    10.8918   -4.4297
            29  O1a O    10.1811   -5.6637
            30  O2a O    11.6059   -4.8397
            31  C1y C    12.3857   -4.5832
            32  O2x O    13.0520   -5.0629
            33  C1y C    12.6421   -3.8000
            34  C1y C    13.7150   -4.5866
            35  C1y C    13.4695   -3.8034
            36  O1a O    12.1589   -3.1294
            37  C1b C    14.4947   -4.8431
            38  O1a O    13.9527   -3.1329
            39  O2b O    14.6634   -5.6526
            40  P1b P    15.4839   -5.6526
            41  O2b O    16.3113   -5.6526
            42  O1c O    15.4839   -4.8286
            43  O3b O    15.4839   -6.4766
            44  C1c C    17.0911   -5.9125
            45  C1b C    17.2598   -6.7220
            46  C6a C    17.7064   -5.3671
            47  C1b C    16.6445   -7.2639
            48  O6a O    18.4902   -5.6270
            49  O6a O    17.5418   -4.5576
            50  C6a C    16.8056   -8.0693
            51  O6a O    16.1904   -8.6189
            52  O6a O    17.5853   -8.3333
            53  C1a C     4.4736   -7.3471
BOND        56
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 2
            8     5  10 1
            9     6  11 2
            10    7  12 1
            11   11  13 1
            12   12  14 1
            13   12  15 1 #Up
            14   14  16 1
            15   16  17 1
            16   16  18 2
            17   17  19 2
            18   18  20 1
            19   19  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   23  25 1 #Up
            24   24  26 1
            25   24  27 1 #Down
            26   26  28 1
            27   26  29 1 #Up
            28   28  30 1
            29   31  30 1 #Down
            30   31  32 1
            31   31  33 1
            32   32  34 1
            33   33  35 1
            34   33  36 1 #Down
            35   34  37 1 #Up
            36   35  38 1 #Down
            37   37  39 1
            38   39  40 1
            39   40  41 1
            40   40  42 1
            41   40  43 2
            42   41  44 1
            43   44  45 1
            44   44  46 1 #Down
            45   45  47 1
            46   46  48 1
            47   46  49 2
            48   47  50 1
            49   50  51 1
            50   50  52 2
            51    7  10 1
            52    8  11 1
            53   20  21 2
            54   34  35 1
            55    1   2 2
            56   10  53 1 #Down


