# compounds

entry: C00571
name: --- - Cyclohexylamine - Cyclohexanamine
formula: C6H13N
kcf:
ATOM        7
            1   C1y C    22.1137  -15.4466
            2   C1x C    20.9122  -16.1433
            3   C1x C    23.3343  -16.1433
            4   N1a N    22.1137  -14.0598
            5   C1x C    20.9122  -17.5492
            6   C1x C    23.3343  -17.5492
            7   C1x C    22.1137  -18.2586
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   7 1


entry: C00573
name: --- - Keratan sulfate - Kerato sulfate - Keratan 6'-sulfate - Keratan - Kerato 6'-sulfate
formula: (C28H46N2O29S3)n
kcf:
ATOM        64
            1   C1y C     0.3379   -0.7621
            2   C1y C     0.3379   -1.4448
            3   O2x O    -0.2552   -0.4207
            4   O2a O     1.1793   -0.2759
            5   C1y C    -0.2552   -1.7862
            6   N1b N     0.9276   -1.7862
            7   C1y C    -0.8483   -0.7621
            8   C1y C     1.1793    0.7034
            9   C1y C    -0.8483   -1.4448
            10  O1a O    -0.2517   -2.4724
            11  C5a C     0.9276   -2.4724
            12  C1b C    -1.4379   -0.4207
            13  C1y C     1.7690    1.0483
            14  C1y C     0.5862    1.0483
            15  O2a O    -1.6897   -1.9345
            16  C1a C     1.5207   -2.8138
            17  O5a O     0.3379   -2.8138
            18  O2a O    -2.1241   -0.4172
            19  C1y C     1.7690    1.7310
            20  O1a O     2.3621    0.7069
            21  C1y C     0.5862    1.7310
            22  O1a O    -0.0069    0.7034
            23  C1y C    -2.5345   -2.4207
            24  S4a S    -2.8069   -0.4138
            25  O2a O     2.6103    2.2138
            26  O2x O     1.1793    2.0724
            27  C1b C    -0.0069    2.0724
            28  O2x O    -3.1241   -2.0759
            29  C1y C    -2.5345   -3.1034
            30  O1d O    -2.8103   -1.0966
            31  O3c O    -3.4897   -0.4103
            32  O3c O    -2.8103    0.2690
            33  C1y C     3.4552    2.7000
            34  O1a O    -0.6897    2.0793
            35  C1y C    -3.7207   -2.4207
            36  C1y C    -3.1241   -3.4448
            37  O1a O    -1.9448   -3.4448
            38  C1y C     3.4552    3.3862
            39  C1y C     4.0483    2.3586
            40  C1y C    -3.7207   -3.1034
            41  C1b C    -4.3103   -2.0759
            42  O1a O    -3.1241   -4.1276
            43  O2x O     4.0483    3.7276
            44  C1b C     2.8655    3.7276
            45  C1y C     4.6379    2.7000
            46  O1a O     4.0517    1.6759
            47  O1a O    -4.3103   -3.4448
            48  O2a O    -4.9966   -2.0690
            49  Z   *    -4.5483   -4.5000
            50  C1x C     4.6379    3.3862
            51  O2a O     2.1793    3.7345
            52  N1b N     5.2310    2.3586
            53  S4a S    -5.6793   -2.0655
            54  Z   *     5.9103    4.1172
            55  S4a S     1.4931    3.7379
            56  C5a C     5.2310    1.6759
            57  O1d O    -5.6828   -2.7517
            58  O3c O    -5.6828   -1.3828
            59  O3c O    -6.3655   -2.0621
            60  O1d O     1.4897    3.0517
            61  O3c O     0.8103    3.7379
            62  O3c O     1.4897    4.4207
            63  C1a C     5.8241    1.3345
            64  O5a O     4.6414    1.3345
BOND        67
            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     8   4 1 #Up
            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    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   18  24 1
            24   19  25 1 #Up
            25   19  26 1
            26   21  27 1 #Up
            27   23  28 1
            28   23  29 1
            29   24  30 1
            30   24  31 2
            31   24  32 2
            32   33  25 1 #Down
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   29  37 1 #Down
            37   33  38 1
            38   33  39 1
            39   35  40 1
            40   35  41 1 #Up
            41   36  42 1 #Up
            42   38  43 1
            43   38  44 1 #Up
            44   39  45 1
            45   39  46 1 #Up
            46   40  47 1 #Up
            47   41  48 1
            48   42  49 1
            49   43  50 1
            50   44  51 1
            51   45  52 1 #Down
            52   48  53 1
            53   50  54 1
            54   51  55 1
            55   52  56 1
            56   53  57 1
            57   53  58 2
            58   53  59 2
            59   55  60 1
            60   55  61 2
            61   55  62 2
            62   56  63 1
            63   56  64 2
            64    7   9 1
            65   21  26 1
            66   36  40 1
            67   45  50 1


entry: C00574
name: --- - beta-D-Fucoside
formula: C6H11O5R
kcf:
ATOM        12
            1   C1y C    22.7567  -14.8018
            2   C1y C    22.7567  -16.2120
            3   O2x O    21.5323  -14.1030
            4   O2a O    23.9619  -14.0967
            5   C1y C    21.5323  -16.9237
            6   O1a O    23.9619  -16.9043
            7   C1y C    20.3271  -14.8018
            8   R   R    25.1670  -14.7953
            9   C1y C    20.3271  -16.2120
            10  O1a O    21.5258  -18.3146
            11  C1a C    19.1156  -14.1030
            12  O1a O    19.1156  -16.8980
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 #Up
            11    9  12 1 #Up
            12    7   9 1


entry: C00575
name: --- - 3',5'-Cyclic AMP - Cyclic adenylic acid - Cyclic AMP - Adenosine 3',5'-phosphate - cAMP
formula: C10H12N5O6P
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  N5x N     2.8517   -0.5172
            18  N1a N     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 2
            17   13  18 1
            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: C00576
name: --- - Betaine aldehyde
formula: C5H12NO
kcf:
ATOM        7
            1   C1b C    22.1792  -17.5279
            2   N1d N    21.5937  -16.3632 #+
            3   C4a C    23.3555  -17.5332
            4   C1a C    23.0573  -15.2579
            5   C1a C    20.3144  -17.2631
            6   C1a C    20.8836  -14.9705
            7   O4a O    23.9518  -16.5087
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2


entry: C00577
name: --- - D-Glyceraldehyde
formula: C3H6O3
kcf:
ATOM        6
            1   C1c C     0.2069    0.1207
            2   C1b C    -0.2103   -0.5966
            3   C4a C    -0.2034    0.8379
            4   O1a O     1.0345    0.1172
            5   O1a O     0.2000   -1.3172
            6   O4a O    -1.0310    0.8414
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 2


entry: C00578
name: --- - DNA 5'-phosphate
formula: C10H18O11P2R2(C5H8O5PR)n
kcf:
ATOM        37
            1   P1b P    -1.6517    1.7621
            2   O2b O    -1.6483    2.5517
            3   O2b O    -1.6483    0.9724
            4   O1c O    -2.4379    1.7655
            5   O3b O    -0.8621    1.7621
            6   C1y C    -1.1759    3.1897
            7   C1b C    -0.3966    0.1966
            8   C1y C    -1.4207    3.9414
            9   C1x C    -0.3862    3.1897
            10  C1y C     0.3517   -0.0517
            11  C1b C    -2.1724    4.1931
            12  O2x O    -0.7862    4.4034
            13  C1y C    -0.1448    3.9414
            14  C1y C     0.5897   -0.8069
            15  O2x O     0.9862    0.4138
            16  O2b O    -2.7586    3.6655
            17  R   R     0.6034    4.1931
            18  O2b O     0.1241   -1.4414
            19  C1x C     1.3828   -0.8069
            20  C1y C     1.6276   -0.0517
            21  P1b P    -3.5448    3.6655
            22  P1b P     0.1207   -2.2276
            23  R   R     2.3759    0.1966
            24  O1c O    -4.3345    3.6655
            25  O1c O    -3.5448    4.4552
            26  O3b O    -3.5517    2.8759
            27  O2b O     0.1793   -3.0724
            28  O1c O    -0.6655   -2.2276
            29  O3b O     0.9103   -2.2276
            30  C1b C     1.6759   -4.0310
            31  C1y C     2.4241   -4.2828
            32  C1y C     2.6724   -5.0345
            33  O2x O     3.0621   -3.8207
            34  C1x C     3.4621   -5.0345
            35  O1a O     2.2000   -5.6724
            36  C1y C     3.7034   -4.2828
            37  R   R     4.4517   -4.0310
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9    10   7 1 #Up
            10    8  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1 #Up
            17   14  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 1
            28   22  29 2
            29   27  30 1
            30   31  30 1 #Up
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1 #Down
            35   33  36 1
            36   36  37 1 #Up
            37   12  13 1
            38   19  20 1
            39   34  36 1


entry: C00579
name: --- - Dihydrolipoamide - Dihydrothioctamide
formula: C8H17NOS2
kcf:
ATOM        12
            1   C1b C    20.9079  -16.8785
            2   C1c C    19.7016  -16.1891
            3   C1b C    22.1079  -16.1891
            4   C1b C    19.7016  -14.7977
            5   S1a S    18.5017  -16.8785
            6   C1b C    23.3078  -16.8785
            7   C1b C    18.5017  -14.1021
            8   C1b C    24.5141  -16.1891
            9   S1a S    17.2954  -14.7977
            10  C5a C    25.7141  -16.8785
            11  N1a N    26.9522  -15.9912
            12  O5a O    25.7141  -18.4099
BOND        11
            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     6   8 1
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11   10  12 2


entry: C00580
name: --- - Dimethyl sulfide - Methyl sulfide - Methyl thioether
formula: C2H6S
kcf:
ATOM        3
            1   S2a S    22.1200  -16.6340
            2   C1a C    20.9021  -15.8044
            3   C1a C    23.4015  -15.7915
BOND        2
            1     1   2 1
            2     1   3 1


entry: C00581
formula: C3H7N3O2
name:
--- 
- Guanidinoacetate
- Guanidinoacetic acid
- Glycocyamine
- N-Amidinoglycine
- Guanidoacetic acid

kcf:
ATOM        8
            1   C6a C    23.9426  -15.8223
            2   C1b C    22.7253  -16.5177
            3   O6a O    25.1531  -16.5177
            4   O6a O    23.9426  -14.5584
            5   N1b N    21.7247  -15.8223
            6   C2c C    20.2974  -16.5177
            7   N1a N    20.2974  -17.9916
            8   N2a N    19.0869  -15.8223
BOND        7
            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     6   8 2


entry: C00582
name: --- - Phenylacetyl-CoA
formula: C29H42N7O17P3S
kcf:
ATOM        57
            1   N4y N     0.3069    2.7310
            2   C1y C     0.0034    1.4621
            3   C8y C    -0.9724    2.7310
            4   C8x C     0.3069    3.4724
            5   C1y C    -0.2172    0.7724
            6   O2x O    -0.6034    1.9000
            7   C8y C    -0.9724    3.4724
            8   N5x N    -1.6138    2.3586
            9   N5x N    -0.3310    3.8448
            10  C1y C    -0.9655    0.7724
            11  O1a O     0.2103    0.1828
            12  C1y C    -1.1966    1.4724
            13  C8y C    -1.6138    3.8379
            14  C8x C    -2.2483    2.7310
            15  O2b O    -1.3414    0.2483
            16  C1b C    -1.8828    1.6862
            17  N5x N    -2.2483    3.4724
            18  N1a N    -1.6172    4.5690
            19  P1b P    -2.1207    0.2552
            20  O2b O    -2.8828    1.2138
            21  O1c O    -2.0621    0.9517
            22  O1c O    -2.8345    0.2379
            23  O3b O    -2.1241   -0.4828
            24  P1b P    -4.0517    1.2000
            25  O2c O    -4.0517   -0.3483
            26  O1c O    -4.0448    1.9414
            27  O3b O    -4.7862    1.1966
            28  P1b P    -4.0483   -1.8414
            29  O2b O    -3.2862   -1.8241
            30  O1c O    -4.0621   -2.7069
            31  O3b O    -4.7828   -1.8276
            32  C1b C    -2.6552   -1.4621
            33  C1d C    -2.0207   -1.8276
            34  C1c C    -1.3862   -1.4586
            35  C1a C    -2.0276   -2.4759
            36  C1a C    -2.0379   -1.0690
            37  C5a C    -0.7517   -1.8276
            38  O1a O    -1.3862   -0.7276
            39  N1b N    -0.1207   -1.4586
            40  O5a O    -0.7517   -2.5586
            41  C1b C     0.5138   -1.8276
            42  C1b C     1.1483   -1.4586
            43  C5a C     1.7828   -1.8241
            44  N1b N     2.4138   -1.4586
            45  O5a O     1.7828   -2.5586
            46  C1b C     3.0483   -1.8241
            47  C1b C     3.6828   -1.4586
            48  S2a S     4.3172   -1.8241
            49  C5a C     4.9517   -1.4586
            50  C1b C     5.5828   -1.8241
            51  O5a O     4.9517   -0.7276
            52  C8y C     6.2172   -1.4586
            53  C8x C     6.8517   -1.8241
            54  C8x C     6.2172   -0.7310
            55  C8x C     7.4897   -1.4621
            56  C8x C     6.8483   -0.3621
            57  C8x C     7.4828   -0.7276
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 2
            55   54  56 1
            56   55  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   56  57 2


entry: C00583
name: --- - Propane-1,2-diol - 1,2-Propanediol - Propylene glycol
formula: C3H8O2
kcf:
ATOM        5
            1   C1c C    21.4977  -15.8200
            2   C1b C    22.7068  -15.1190
            3   C1a C    20.2823  -15.1190
            4   O1a O    21.4977  -17.3619
            5   O1a O    23.9156  -15.8200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1


entry: C00584
formula: C20H32O5
name:
--- 
- Prostaglandin E2
- (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate
- (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate
- Dinoprostone

kcf:
ATOM        25
            1   C1y C    26.1950  -14.5606
            2   C1y C    26.1891  -15.9477
            3   C5x C    24.8718  -14.1409
            4   C1b C    27.6054  -13.1091
            5   C1y C    24.8951  -16.3732
            6   C2b C    27.3839  -16.8396
            7   C1x C    24.0733  -15.2657
            8   O5x O    24.4289  -12.7946
            9   C2b C    28.7943  -13.8085
            10  O1a O    24.4580  -17.7313
            11  C2b C    28.5729  -16.1577
            12  C2b C    30.1524  -13.8085
            13  C1c C    29.7561  -16.8396
            14  C1b C    31.3356  -13.1091
            15  C1b C    30.9509  -16.1577
            16  O1a O    29.7561  -18.2151
            17  C1b C    32.5128  -13.7911
            18  C1b C    32.1398  -16.8396
            19  C1b C    33.7019  -13.1034
            20  C1b C    33.3462  -16.1577
            21  C6a C    34.8850  -13.7794
            22  C1b C    34.5236  -16.8396
            23  O6a O    36.1031  -13.0625
            24  O6a O    34.8267  -15.1781
            25  C1a C    35.7242  -16.1577
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: C00585
name: --- - Protein tyrosine - "[protein]-L-tyrosine"
formula: C10H10N2O3R2
kcf:
ATOM        17
            1   C1c C    -0.4966   -0.3448
            2   C1b C     0.2034   -0.7552
            3   C5a C    -1.1966   -0.7483
            4   N1b N    -0.4931    0.4586
            5   C8y C     0.9000   -0.3517
            6   N1b N    -2.2345   -0.4310
            7   O5a O    -1.2000   -1.5552
            8   C5a C    -1.1897    0.8690
            9   C8x C     0.9000    0.4621
            10  C8x C     1.6000   -0.7655
            11  R   R    -2.9345   -0.8310
            12  O5a O    -1.8897    0.4655
            13  R   R    -1.1862    1.6759
            14  C8x C     1.6000    0.8690
            15  C8x C     2.3069   -0.3517
            16  C8y C     2.3069    0.4621
            17  O1a O     3.0069    0.8690
BOND        17
            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     5  10 2
            10    6  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   14  16 1
            16   16  17 1
            17   15  16 2


entry: C00586
name: --- - 2-Deoxy-D-glucose - 2-Deoxy-D-arabino-hexose - D-arabino-2-Deoxyhexose
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C    -0.3931    0.4552
            2   C1y C    -0.3931   -0.3793
            3   O2x O     0.3276    0.8655
            4   C1b C    -1.1069    0.8690
            5   C1y C     0.3276   -0.7931
            6   O1a O    -1.1069   -0.7931
            7   C1y C     1.0414    0.4552
            8   O1a O    -1.8241    0.4552
            9   C1x C     1.0414   -0.3793
            10  O1a O     0.3276   -1.6172
            11  O1a O     1.7586    0.8655
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     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    7   9 1


entry: C00587
name: --- - 3-Hydroxybenzoate - m-Hydroxybenzoic acid
formula: C7H6O3
kcf:
ATOM        10
            1   C8y C     0.3552    0.0414
            2   C8x C    -0.3552    0.4552
            3   C8x C     0.3552   -0.7828
            4   C6a C     1.0724    0.4517
            5   C8y C    -1.0724    0.0414
            6   C8x C    -0.3552   -1.1966
            7   O6a O     1.7862    0.0414
            8   O6a O     1.0724    1.2793
            9   C8x C    -1.0724   -0.7828
            10  O1a O    -1.7862    0.4552
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: C00588
name: --- - Choline phosphate - Phosphorylcholine - Phosphocholine - O-Phosphocholine
formula: C5H15NO4P
kcf:
ATOM        11
            1   C1b C    21.3914  -15.5766
            2   N1d N    20.0039  -16.3850 #+
            3   C1b C    22.4235  -16.1673
            4   C1a C    18.5133  -15.5710
            5   C1a C    20.0039  -18.0477
            6   C1a C    18.5133  -17.2337
            7   O2b O    23.4498  -15.5710
            8   P1b P    24.6251  -15.5710
            9   O1c O    25.8119  -15.5710
            10  O1c O    24.6251  -14.1768
            11  O3b O    24.6251  -16.8263
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 1
            9     8  10 1
            10    8  11 2


entry: C00590
name: --- - Coniferyl alcohol - Coniferol - 4-(3-Hydroxy-1-propenyl)-2-methoxyphenol
formula: C10H12O3
kcf:
ATOM        13
            1   C8y C    34.6105  -18.6546
            2   C8x C    34.6105  -20.0569
            3   C8x C    35.8249  -20.7580
            4   C8y C    37.0393  -20.0569
            5   C8y C    37.0393  -18.6546
            6   C8x C    35.8249  -17.9535
            7   O2a O    38.2724  -17.9424
            8   C1a C    38.2724  -16.5402
            9   O1a O    38.2724  -20.7690
            10  C2b C    33.3961  -17.9535
            11  C2b C    32.1987  -18.6450
            12  C1b C    31.0094  -17.9584
            13  O1a O    31.0094  -16.5584
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     5   7 1
            8     7   8 1
            9     4   9 1
            10    1  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1


entry: C00591
name: --- - N-Acylneuraminate
formula: C10H16NO9R
kcf:
ATOM        21
            1   C1y C     3.7974  -12.1245
            2   C1y C     3.7974  -12.9555
            3   O2x O     4.5147  -11.7072
            4   C1c C     3.0836  -11.7003
            5   C1y C     4.5147  -13.3693
            6   N1b N     3.0836  -13.3693
            7   C1z C     5.2353  -12.1245
            8   C1c C     3.0905  -10.8693
            9   O1a O     2.3733  -12.1210
            10  C1x C     5.2353  -12.9555
            11  O1a O     4.5216  -14.1969
            12  C5a C     3.0905  -14.1969
            13  C6a C     5.6526  -11.4072
            14  O1a O     6.0629  -12.1210
            15  C1b C     2.3767  -10.4555
            16  O1a O     3.8078  -10.4624
            17  O5a O     3.8078  -14.6107
            18  R   R     2.3767  -14.6141
            19  O6a O     6.4802  -11.4003
            20  O6a O     5.2422  -10.6865
            21  O1a O     2.3802   -9.6279
BOND        21
            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     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Down
            13    7  14 1
            14    8  15 1
            15    8  16 1 #Up
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   15  21 1
            21    7  10 1


entry: C00593
name: --- - Sulfoacetaldehyde - 2-Sulfoacetaldehyde
formula: C2H4O4S
kcf:
ATOM        7
            1   C1b C    -0.3655   -0.0552
            2   S4a S     0.5931   -0.0552
            3   C4a C    -1.0586    0.3448
            4   O1d O     0.5931    0.7414
            5   O3c O     0.5931   -0.8586
            6   O3c O     1.3931   -0.0552
            7   O4a O    -1.7483   -0.0552
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     2   6 2
            6     3   7 2


entry: C00596
formula: C5H6O3
name:
--- 
- 2-Hydroxy-2,4-pentadienoate
- cis-2-Hydroxypenta-2,4-dienoate
- Oxopent-4-enoate
- 2-Oxopent-4-enoate
- 2-Hydroxypenta-2,4-dienoate

kcf:
ATOM        8
            1   C2c C     0.3586   -0.4138
            2   C2b C    -0.3552   -0.8310
            3   C6a C     0.3586    0.4172
            4   O1a O     1.0759   -0.8310
            5   C2b C    -1.0759   -0.4138
            6   O6a O    -0.3552    0.8276
            7   O6a O     1.0724    0.8276
            8   C2a C    -1.0793    0.4172
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2


entry: C00597
name: --- - 3-Phosphoglycerate - Glycerate 3-phosphate
formula: C3H7O7P
kcf:
ATOM        11
            1   P1b P     1.4345   -0.1172
            2   O2b O     0.6241   -0.1138
            3   O1c O     2.2586   -0.1276
            4   O1c O     1.4483    0.6690
            5   O3b O     1.4241   -0.8897
            6   C1b C    -0.1069    0.3103
            7   C1c C    -0.8345   -0.1138
            8   C6a C    -1.5621    0.3103
            9   O1a O    -0.8345   -0.9586
            10  O6a O    -2.2931   -0.1138
            11  O6a O    -1.5621    1.1517
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
            9     8  10 1
            10    8  11 2


entry: C00599
name: --- - Cholest-4-en-3-one - Cholestenone - 4-Cholesten-3-one
formula: C27H44O
kcf:
ATOM        28
            1   C1y C     0.2276   -0.2655
            2   C1y C    -0.4793   -0.6862
            3   C1z C     0.2207    0.5586
            4   C1x C     1.0069   -0.5138
            5   C1y C    -1.2000   -0.2793
            6   C1x C    -0.4724   -1.5172
            7   C1y C     1.0000    0.8103
            8   C1x C    -0.4966    0.9586
            9   C1a C     0.3586    1.3724
            10  C1x C     1.4724    0.1517
            11  C1z C    -1.9103   -0.6966
            12  C1x C    -1.2069    0.5448
            13  C1x C    -1.2000   -1.9448
            14  C1c C     1.2724    1.6035
            15  C2y C    -1.9103   -1.5241
            16  C1x C    -2.6207   -0.2793
            17  C1a C    -1.9103    0.1276
            18  C1b C     2.0793    1.7552
            19  C1a C     0.7345    2.2241
            20  C2x C    -2.6207   -1.9448
            21  C1x C    -3.3345   -0.6862
            22  C1b C     2.6138    1.1310
            23  C5x C    -3.3345   -1.5379
            24  C1b C     3.4103    1.2793
            25  O5x O    -4.0552   -1.9793
            26  C1c C     3.9448    0.6517
            27  C1a C     3.6517   -0.1207
            28  C1a C     4.7517    0.8000
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    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 2
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1 #Up
            29    8  12 1
            30   13  15 1
            31   21  23 1


entry: C00601
name: --- - Phenylacetaldehyde - alpha-Tolualdehyde
formula: C8H8O
kcf:
ATOM        9
            1   C8y C     0.0862    0.1517
            2   C8x C    -0.3000    0.7931
            3   C8x C    -0.3000   -0.5379
            4   C1b C     0.8379    0.1655
            5   C8x C    -1.0586    0.7759
            6   C8x C    -1.0310   -0.5310
            7   C4a C     1.2241   -0.4793
            8   C8x C    -1.4276    0.1207
            9   O4a O     1.9724   -0.4655
BOND        9
            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     7   9 2
            9     6   8 1


entry: C00602
name: --- - beta-D-Galactoside
formula: C6H11O6R
kcf:
ATOM        13
            1   C1y C    20.9083  -14.7958
            2   O2x O    22.1137  -14.1035
            3   C1y C    20.9083  -16.2063
            4   C1b C    19.6965  -14.1035
            5   C1y C    23.3382  -14.7958
            6   C1y C    22.1137  -16.9178
            7   O1a O    19.6965  -16.8986
            8   O1a O    18.4914  -14.7958
            9   C1y C    23.3382  -16.2063
            10  O2a O    24.5435  -14.0970
            11  O1a O    22.1137  -18.3155
            12  O1a O    24.5498  -16.9051
            13  R   R    25.7551  -14.7893
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 #Up
            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: C00603
name: --- - (-)-Ureidoglycolate - (S)-Ureidoglycolate
formula: C3H6N2O4
kcf:
ATOM        9
            1   C1c C    10.9022   -8.1402
            2   N1b N    11.6252   -8.5532
            3   C6a C    10.9091   -7.3105
            4   O1a O    10.1830   -8.5541
            5   C5a C    12.3411   -8.1311
            6   O6a O    11.6283   -6.9008
            7   O6a O    10.1932   -6.8899
            8   N1a N    12.3359   -7.3037
            9   O5a O    13.0627   -8.5401
BOND        8
            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     5   9 2


entry: C00604
name: --- - 1,10-Phenanthroline - o-Phenanthroline
formula: C12H8N2
kcf:
ATOM        14
            1   C8y C    21.4753  -16.5769
            2   C8y C    22.6839  -15.8746
            3   C8y C    21.4753  -17.9692
            4   N5x N    20.2729  -15.8935
            5   C8y C    23.8990  -16.5706
            6   N5x N    22.6713  -14.4634
            7   C8x C    22.6903  -18.6715
            8   C8x C    20.2729  -18.6715
            9   C8x C    19.0770  -16.5769
            10  C8x C    23.9116  -17.9754
            11  C8x C    25.1202  -15.8619
            12  C8x C    23.8927  -13.7546
            13  C8x C    19.0770  -17.9692
            14  C8x C    25.1267  -14.4507
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    8  13 2
            13   11  14 2
            14    7  10 2
            15    9  13 1
            16   12  14 1


entry: C00605
name: --- - 2,3-Dehydroacyl-CoA - Dehydroacyl-CoA
formula: C24H37N7O17P3SR
kcf:
ATOM        53
            1   N4y N     0.8552    2.7379
            2   C1y C     0.5448    1.4345
            3   C8y C    -0.4552    2.7379
            4   C8x C     0.8586    3.4966
            5   C1y C     0.3172    0.7276
            6   O2x O    -0.0759    1.8828
            7   C8y C    -0.4552    3.4966
            8   N5x N    -1.1138    2.3517
            9   N5x N     0.2000    3.8759
            10  C1y C    -0.4483    0.7276
            11  O1a O     0.7586    0.1241
            12  C1y C    -0.6862    1.4448
            13  C8y C    -1.1138    3.8690
            14  C8x C    -1.7621    2.7379
            15  O2b O    -0.8310    0.1931
            16  C1b C    -1.3897    1.6655
            17  N5x N    -1.7621    3.4966
            18  N1a N    -1.1138    4.6207
            19  P1b P    -1.6310    0.1966
            20  O2b O    -2.4138    1.1793
            21  O1c O    -1.5724    0.9103
            22  O1c O    -2.3621    0.1793
            23  O3b O    -1.6345   -0.5586
            24  P1b P    -3.6103    1.1655
            25  O2c O    -3.6103   -0.4207
            26  O1c O    -3.6034    1.9241
            27  O3b O    -4.3655    1.1793
            28  P1b P    -3.6069   -1.9483
            29  O2b O    -2.8241   -1.9345
            30  O1c O    -3.6207   -2.8379
            31  O3b O    -4.3586   -1.9379
            32  C1b C    -2.1793   -1.5621
            33  C1d C    -1.5276   -1.9345
            34  C1c C    -0.8793   -1.5621
            35  C1a C    -1.5379   -2.6034
            36  C1a C    -1.5448   -1.1621
            37  C5a C    -0.2310   -1.9345
            38  O1a O    -0.8793   -0.8103
            39  N1b N     0.4207   -1.5621
            40  O5a O    -0.2310   -2.6862
            41  C1b C     1.0690   -1.9345
            42  C1b C     1.7172   -1.5586
            43  C5a C     2.3690   -1.9345
            44  N1b N     3.0172   -1.5586
            45  O5a O     2.3690   -2.6862
            46  C1b C     3.6690   -1.9345
            47  C1b C     4.3172   -1.5586
            48  S2a S     4.9655   -1.9345
            49  C5a C     5.6172   -1.5586
            50  C2b C     6.2655   -1.9345
            51  O5a O     5.6172   -0.8103
            52  C2b C     6.9138   -1.5586
            53  R   R     7.5655   -1.9345
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: C00606
name: --- - 3-Sulfino-L-alanine - L-Cysteinesulfinic acid - 3-Sulphino-L-alanine - 3-Sulfinoalanine
formula: C3H7NO4S
kcf:
ATOM        9
            1   C1c C    -0.3172   -0.0931
            2   C1b C     0.3966    0.3207
            3   C6a C    -1.0310    0.3207
            4   N1a N    -0.3172   -0.9172
            5   S4a S     1.1103   -0.0931
            6   O6a O    -1.7448   -0.0931
            7   O6a O    -1.0310    1.1448
            8   O3c O     1.8276    0.3207
            9   O3c O     1.1103   -0.9172
BOND        8
            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 2
            8     5   9 2


entry: C00607
name: --- - Chondroitin sulfate
formula: (C14H21NO14S)n
kcf:
ATOM        32
            1   C1y C     1.0207    0.4000
            2   C1y C     1.7276    0.8103
            3   C1y C     0.3172    0.8103
            4   O2a O     1.0172   -0.5345
            5   C1y C     1.7276    1.6276
            6   N1b N     2.4276    0.4103
            7   C1y C     0.3172    1.6276
            8   O1a O    -0.3828    0.4138
            9   C1y C    -0.0621   -1.0103
            10  O2x O     1.0207    2.0345
            11  O1a O     2.4276    2.0379
            12  C5a C     2.4310   -0.3966
            13  C1b C    -0.3793    2.0345
            14  O2x O    -0.7690   -0.6103
            15  C1y C    -0.0621   -1.8276
            16  Z   *     4.3103    1.2793
            17  C1a C     3.1276   -0.7966
            18  O5a O     1.7276   -0.8000
            19  O2a O    -1.0759    1.6276
            20  C1y C    -1.4690   -1.0103
            21  C1y C    -0.7690   -2.2448
            22  O1a O     0.6379   -2.2345
            23  S4a S    -1.8862    1.6276
            24  C1x C    -1.4690   -1.8276
            25  C6a C    -2.1690   -0.6103
            26  O1a O    -0.7724   -3.0448
            27  O1d O    -1.8862    2.4379
            28  O3c O    -2.6966    1.6276
            29  O3c O    -1.8862    0.8207
            30  Z   *    -3.4655   -2.6897
            31  O6a O    -2.1655    0.2000
            32  O6a O    -2.8655   -1.0138
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   19  23 1
            23   20  24 1
            24   20  25 1 #Up
            25   21  26 1 #Up
            26   23  27 1
            27   23  28 2
            28   23  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 2
            32    7  10 1
            33   21  24 1


entry: C00608
name: --- - Deoxyribonucleotide
formula: C5H10O6PR
kcf:
ATOM        13
            1   P1b P    -1.4379    0.8138
            2   O2b O    -0.6069    0.8138
            3   O1c O    -2.2586    0.8138
            4   O1c O    -1.4345    1.6379
            5   O3b O    -1.4414   -0.0103
            6   C1b C    -0.4379    0.0034
            7   C1y C     0.3448   -0.2517
            8   C1y C     0.5966   -1.0448
            9   O2x O     1.0035    0.2276
            10  C1x C     1.4207   -1.0448
            11  O1a O     0.1034   -1.7069
            12  C1y C     1.6828   -0.2517
            13  R   R     2.4621    0.0034
BOND        13
            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   12  13 1 #Up
            13   10  12 1


entry: C00609
name: --- - Long-chain aldehyde
formula: C3H5OR
kcf:
ATOM        5
            1   C1b C    22.7143  -17.2210
            2   C4a C    23.9233  -16.5200
            3   C1b C    21.4989  -16.5200
            4   O4a O    23.9233  -15.1181
            5   R   R    20.2899  -17.2210
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1


entry: C00611
formula: C14H25NO11
name:
--- 
- N-Acetyllactosamine
- beta-D-Galactosyl-1,4-N-acetyl-D-glucosamine
- beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosamine

kcf:
ATOM        26
            1   C1y C    23.2890  -14.8852
            2   C1y C    23.2890  -13.4680
            3   C1y C    24.4997  -15.6001
            4   O2a O    22.0982  -15.5598
            5   O2x O    24.4997  -12.7724
            6   C1b C    22.0780  -12.7724
            7   C1y C    25.7302  -14.8852
            8   O1a O    24.4997  -17.0044
            9   C1y C    20.8872  -16.2618
            10  C1y C    25.7302  -13.4680
            11  O1a O    20.8606  -13.4680
            12  N1b N    27.0175  -15.6572
            13  O2x O    19.6633  -15.5662
            14  C1y C    20.8872  -17.6790
            15  O1a O    26.9410  -12.7661
            16  C5a C    27.0175  -17.0550
            17  C1y C    18.4460  -16.2618
            18  C1y C    19.6633  -18.3939
            19  O1a O    22.1045  -18.3810
            20  C1a C    28.1648  -17.7506
            21  O5a O    25.8765  -17.7571
            22  C1y C    18.4460  -17.6790
            23  C1b C    17.2350  -15.5662
            24  O1a O    19.6570  -19.7980
            25  O1a O    17.2287  -18.3746
            26  O1a O    16.0240  -16.2618
BOND        27
            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    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1 #Up
            24   22  25 1 #Up
            25   23  26 1
            26    7  10 1
            27   18  22 1


entry: C00612
name: --- - N1-Acetylspermidine
formula: C9H21N3O
kcf:
ATOM        13
            1   C1b C    22.6868  -15.8540
            2   N1b N    21.3645  -15.0331
            3   C1b C    23.8426  -15.1838
            4   C1b C    20.0626  -15.9162
            5   C1b C    25.0683  -15.9270
            6   C1b C    18.9768  -15.1061
            7   N1b N    26.4327  -15.1032
            8   C1b C    17.8150  -15.9162
            9   C5a C    27.5885  -15.9133
            10  C1b C    16.6592  -15.1061
            11  C1a C    28.7503  -15.1032
            12  O5a O    27.5885  -17.3934
            13  N1a N    15.5034  -15.9162
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: C00613
name: --- - Peptidyl-L-arginine - Protein L-arginine - L-Arginyl-protein
formula: C7H13N5O2R2
kcf:
ATOM        16
            1   C1c C    -0.5241    0.2483
            2   C1b C     0.1793   -0.1621
            3   C5a C    -1.2276   -0.1552
            4   N1b N    -0.5207    1.0586
            5   C1b C     0.9448    0.1103
            6   N1b N    -2.2690    0.1690
            7   O5a O    -1.2310   -0.9655
            8   C5a C    -1.2207    1.4724
            9   C1b C     1.4517   -0.5103
            10  R   R    -2.9724   -0.2345
            11  O5a O    -1.9241    1.0655
            12  R   R    -1.2172    2.2828
            13  N1b N     2.2483   -0.3759
            14  C2c C     2.6414   -1.0897
            15  N1a N     3.4241   -1.1103
            16  N2a N     2.2138   -1.8069
BOND        15
            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     6  10 1
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2


entry: C00614
name: --- - Protein glutamate - Protein L-glutamate
formula: C6H8N2O4R2
kcf:
ATOM        14
            1   C1c C    -0.0103    0.0552
            2   C5a C    -0.7138   -0.3448
            3   C1b C     0.6862   -0.3517
            4   N1b N    -0.0069    0.8655
            5   N1b N    -1.7483   -0.0241
            6   O5a O    -0.7172   -1.1517
            7   C1b C     1.4414   -0.0793
            8   C5a C    -0.7069    1.2690
            9   R   R    -2.4517   -0.4276
            10  C6a C     1.9414   -0.7103
            11  O5a O    -1.4034    0.8690
            12  R   R    -0.7034    2.0759
            13  O6a O     2.7310   -0.5759
            14  O6a O     1.6655   -1.4690
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 2


entry: C00615
name: --- - Protein histidine - Protein L-histidine
formula: C7H8N4O2R2
kcf:
ATOM        15
            1   C1c C     8.9996   -7.1008
            2   C1b C     9.7134   -7.5111
            3   C5a C     8.2823   -7.5111
            4   N1b N     8.9996   -6.2766
            5   C8y C    10.4272   -7.0973
            6   N1b N     7.5685   -7.1008
            7   O5a O     8.2823   -8.3387
            8   C5a C     8.2823   -5.8628
            9   C8x C    10.4478   -6.2697
            10  N5x N    11.2099   -7.3732
            11  R   R     6.8547   -7.5111
            12  O5a O     7.5685   -6.2766
            13  R   R     8.2823   -5.0387
            14  N4x N    11.2444   -6.0318
            15  C8x C    11.7134   -6.7145
BOND        15
            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 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   14  15 1


entry: C00616
name: --- - Quercetin 3-sulfate
formula: C15H10O10S
kcf:
ATOM        26
            1   C8y C     6.4755   -3.7630
            2   C8y C     6.4617   -4.5458
            3   C8y C     7.1238   -3.3837
            4   O2x O     5.8135   -3.3837
            5   C8y C     5.8169   -4.9079
            6   O2a O     7.1307   -4.9044
            7   C8x C     7.1204   -2.6389
            8   C8x C     7.7755   -3.7561
            9   C8y C     5.1548   -3.7665
            10  C8y C     5.1548   -4.5251
            11  O5x O     5.8169   -5.6561
            12  S4a S     7.8755   -4.9010
            13  C8x C     7.7652   -2.2596
            14  C8y C     8.4100   -3.4113
            15  C8x C     4.4962   -3.3941
            16  C8y C     4.4962   -4.9079
            17  O1d O     7.8755   -5.6493
            18  O3c O     8.6273   -4.9010
            19  O3c O     7.8755   -4.1492
            20  C8y C     8.4169   -2.6286
            21  C8y C     3.8480   -3.7665
            22  C8x C     3.8480   -4.5251
            23  O1a O     4.4962   -5.6596
            24  O1a O     9.0686   -2.2561
            25  O1a O     3.1997   -3.3941
            26  O1a O     9.1173   -3.8361
BOND        28
            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    9  10 2
            26   14  20 2
            27   21  22 1
            28   14  26 1


entry: C00617
name: --- - UDP-D-galacturonate - UDPgalacturonate
formula: C15H22N2O18P2
kcf:
ATOM        37
            1   C1y C    28.6270  -18.2192
            2   N4y N    29.6975  -15.9899
            3   O2x O    27.5060  -17.4005
            4   C1y C    28.2239  -19.4975
            5   C8y C    28.5200  -15.2846
            6   C8x C    30.9067  -15.2846
            7   C1y C    26.4103  -18.1876
            8   C1y C    26.8573  -19.4975
            9   O1a O    29.0362  -20.6059
            10  N4x N    28.5200  -13.8990
            11  O5x O    27.3296  -15.9647
            12  C8x C    30.9067  -13.8990
            13  C1b C    25.1067  -17.7719
            14  O1a O    26.0512  -20.6121
            15  C8y C    29.7037  -13.2127
            16  O2b O    24.8171  -16.4369
            17  O5x O    29.7037  -12.0561
            18  P1b P    23.4441  -16.4307
            19  O2c O    22.0713  -16.4307
            20  O1c O    23.4441  -15.0641
            21  O3b O    23.4379  -17.8035
            22  P1b P    20.7047  -16.4307
            23  O2b O    19.3319  -16.4307
            24  O1c O    20.7047  -15.0641
            25  O3b O    20.7047  -17.8035
            26  C1y C    18.1480  -17.1170
            27  O2x O    16.9516  -16.4369
            28  C1y C    18.1480  -18.4836
            29  C1y C    15.7676  -17.1170
            30  C1y C    16.9516  -19.1763
            31  O1a O    19.3383  -19.1763
            32  C1y C    15.7676  -18.4836
            33  C6a C    14.5775  -16.4307
            34  O1a O    16.9516  -20.5429
            35  O1a O    14.5901  -19.1763
            36  O6a O    14.5837  -15.0641
            37  O6a O    13.3935  -17.1170
BOND        39
            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   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Up
            35   33  36 1
            36   33  37 2
            37    7   8 1
            38   12  15 1
            39   30  32 1


entry: C00618
name: --- - 3-Dehydro-L-gulonate
formula: C6H10O7
kcf:
ATOM        13
            1   C5a C     0.1241    0.2207
            2   C1c C    -0.2828   -0.4966
            3   C1c C    -0.2931    0.9310
            4   O5a O     0.9517    0.2276
            5   C1c C     0.1379   -1.2069
            6   O1a O    -1.1069   -0.5034
            7   C6a C     0.1138    1.6483
            8   O1a O    -1.1172    0.9241
            9   C1b C    -0.2690   -1.9276
            10  O1a O     0.9621   -1.2000
            11  O6a O     0.9379    1.6552
            12  O6a O    -0.3069    2.3621
            13  O1a O     0.1483   -2.6379
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 2
            12    9  13 1


entry: C00619
name: --- - 3-Oxo-delta4-steroid
formula: C19H28O
kcf:
ATOM        20
            1   C1y C    22.2681  -16.1547
            2   C1y C    23.4743  -16.8457
            3   C1z C    21.0683  -16.8583
            4   C1x C    22.2555  -14.7539
            5   C1y C    24.6867  -16.1421
            6   C1x C    23.5056  -18.2341
            7   C2y C    21.0683  -18.2405
            8   C1x C    19.8746  -16.1736
            9   C1a C    21.0431  -15.2250
            10  C1x C    23.4679  -14.0503
            11  C1z C    24.6929  -14.7413
            12  C1x C    26.0122  -16.5693
            13  C1x C    22.2807  -18.9315
            14  C2x C    19.8746  -18.9376
            15  C1x C    18.6874  -16.8583
            16  C1x C    26.0248  -14.3141
            17  C1a C    24.6867  -13.3717
            18  C1x C    26.8351  -15.4575
            19  C5x C    18.6874  -18.2405
            20  O5x O    17.4999  -18.9125
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 2
            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 1
            21   10  11 1
            22   15  19 1
            23   16  18 1


entry: C00620
name: --- - alpha-D-Ribose 1-phosphate - Ribose 1-phosphate - D-Ribose 1-phosphate
formula: C5H11O8P
kcf:
ATOM        14
            1   C1y C    26.0672  -19.7488
            2   C1y C    25.6426  -21.0679
            3   O2x O    24.9090  -18.9124
            4   O2b O    27.4055  -19.3243
            5   C1y C    24.2268  -21.0679
            6   O1a O    26.4725  -22.1941
            7   C1y C    23.7829  -19.7296
            8   P1b P    28.8019  -19.3177
            9   O1a O    23.4225  -22.2069
            10  C1b C    22.4574  -19.3177
            11  O1c O    30.1981  -19.3177
            12  O1c O    28.7954  -17.9150
            13  O3b O    28.8019  -20.7141
            14  O1a O    21.6143  -20.4245
BOND        14
            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 #Down
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13   10  14 1
            14    5   7 1


entry: C00621
name: --- - Dolichyl diphosphate - Dolichol diphosphate
formula: C10H22O7P2(C5H8)n
kcf:
ATOM        24
            1   C1b C     2.0103    0.1517
            2   O2b O     2.7207   -0.2586
            3   C1b C     1.2931   -0.2552
            4   P1b P     3.5448   -0.2586
            5   C1c C     0.5793    0.1621
            6   O2c O     4.3759   -0.2621
            7   O1c O     3.5414   -1.0862
            8   O3b O     3.5414    0.5655
            9   C1b C    -0.1345   -0.2517
            10  C1a C     0.5759    0.9862
            11  P1b P     5.1966   -0.2621
            12  C1b C    -0.9517    0.1655
            13  O1c O     6.0241   -0.2621
            14  O1c O     5.1966   -1.0828
            15  O3b O     5.1966    0.5655
            16  C2b C    -1.6621   -0.2517
            17  C2c C    -2.3759    0.1655
            18  C1b C    -3.0897   -0.2517
            19  C1a C    -2.3828    0.9897
            20  C1b C    -3.8621    0.1655
            21  C2b C    -4.5759   -0.2517
            22  C2c C    -5.2966    0.1655
            23  C1a C    -6.0138   -0.2517
            24  C1a C    -5.3000    0.9897
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   16  17 2
            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


entry: C00623
name: --- - Glycerol 1-phosphate - sn-Glycerol 1-phosphate
formula: C3H9O6P
kcf:
ATOM        10
            1   P1b P     9.9746   -8.2444
            2   O1c O     9.9711   -7.4977
            3   O1c O     9.2348   -8.2272
            4   O3b O    10.7137   -8.2409
            5   O1a O    13.2163   -9.1926
            6   C1b C    12.3978   -9.5586
            7   C1c C    11.5794   -9.1546
            8   C1b C    10.7990   -9.5249
            9   O1a O    11.5277   -8.4052
            10  O2b O     9.9772   -9.0932
BOND        9
            1     1   3 1
            2     1   4 2
            3     1   2 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     7   9 1 #Up
            8     8  10 1
            9    10   1 1


entry: C00624
name: --- - N-Acetyl-L-glutamate - N-Acetyl-L-glutamic acid
formula: C7H11NO5
kcf:
ATOM        13
            1   C1c C    20.9334  -15.8274
            2   C1b C    22.1432  -16.5224
            3   N1b N    19.7173  -16.5224
            4   C6a C    20.9334  -14.4247
            5   C1b C    23.3530  -15.8274
            6   C5a C    19.7173  -17.9251
            7   O6a O    22.1432  -13.7232
            8   O6a O    19.7173  -13.7232
            9   C6a C    24.5692  -16.5224
            10  C1a C    20.9334  -18.6266
            11  O5a O    18.5075  -18.6266
            12  O6a O    24.5692  -18.0651
            13  O6a O    25.7790  -15.8274
BOND        12
            1     1   2 1
            2     1   3 1 #Down
            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: C00625
name: --- - N-Acyl-D-mannosamine
formula: C7H12NO6R
kcf:
ATOM        15
            1   C1y C    23.2896  -15.8506
            2   C1y C    22.0724  -16.5524
            3   C1y C    23.2896  -14.4529
            4   N1b N    24.6468  -16.6924
            5   C1y C    20.8551  -15.8506
            6   O1a O    22.0788  -17.9566
            7   O2x O    22.0724  -13.7574
            8   O1a O    24.5068  -13.7574
            9   C5a C    24.6468  -18.0901
            10  C1y C    20.8551  -14.4529
            11  O1a O    19.6573  -16.5524
            12  O5a O    23.5060  -18.7921
            13  R   R    25.8640  -18.7921
            14  C1b C    19.6573  -13.7574
            15  O1a O    18.5817  -14.6589
BOND        15
            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     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 2
            12    9  13 1
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1


entry: C00626
name: --- - Phosphatidylinositol
formula: C11H17O13PR2
kcf:
ATOM        27
            1   C1y C     1.2207   -0.6897
            2   C1y C     1.9276   -0.2724
            3   C1y C     1.2310   -1.5138
            4   O2b O     0.5103   -0.2897
            5   C1y C     2.6448   -0.6724
            6   O1a O     1.9172    0.5448
            7   C1y C     1.9483   -1.9138
            8   O1a O     0.5276   -1.9310
            9   P1b P    -0.3069   -0.2897
            10  C1y C     2.6552   -1.4966
            11  O1a O     3.3448   -0.2517
            12  O1a O     1.9552   -2.7310
            13  O2b O    -1.0897   -0.2897
            14  O1c O    -0.3103   -1.0759
            15  O3b O    -0.3034    0.4931
            16  O1a O     3.3655   -1.8966
            17  C1b C    -1.8759   -0.2897
            18  C1c C    -1.8828    0.7966
            19  C1b C    -1.8759    1.8138
            20  O7a O    -2.8034    0.7828
            21  O7a O    -1.0897    1.8138
            22  C7a C    -3.5897    0.7828
            23  C7a C    -0.3069    1.8138
            24  O7a O    -3.5966    1.5690
            25  R   R    -4.3759    0.7828
            26  O7a O    -0.3103    2.5966
            27  R   R     0.4793    1.8138
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    7  12 1
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            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: C00627
name: --- - Pyridoxine phosphate - Pyridoxine 5-phosphate - Pyridoxine 5'-phosphate
formula: C8H12NO6P
kcf:
ATOM        16
            1   C8y C    21.3541  -16.5200
            2   C8y C    20.1289  -15.8207
            3   C8x C    21.3541  -17.9313
            4   C1b C    22.5602  -15.8144
            5   C8y C    18.9228  -16.5200
            6   C1b C    20.1289  -14.4922
            7   N5x N    20.1289  -18.6434
            8   O2b O    23.7726  -16.5137
            9   C8y C    18.9228  -17.9313
            10  O1a O    17.7169  -15.8207
            11  O1a O    21.3349  -13.7929
            12  P1b P    25.1647  -16.5137
            13  C1a C    17.7104  -18.6241
            14  O1c O    25.1647  -15.0450
            15  O1c O    25.1584  -17.9056
            16  O3b O    26.5568  -16.5137
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     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    7   9 2


entry: C00628
name: --- - 2,5-Dihydroxybenzoate - Gentisic acid - Hydroquinonecarboxylic acid - Gentisate
formula: C7H6O4
kcf:
ATOM        11
            1   C8y C    22.1200  -15.7976
            2   C8y C    23.3369  -16.4957
            3   C8x C    20.9096  -16.4957
            4   C6a C    22.1137  -14.4014
            5   C8x C    23.3369  -17.9047
            6   O1a O    24.5411  -15.7912
            7   C8y C    20.9096  -17.9047
            8   O6a O    23.3176  -13.7034
            9   O6a O    20.9031  -13.7097
            10  C8x C    22.1200  -18.6157
            11  O1a O    19.6989  -18.5901
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    7  10 2


entry: C00629
name: --- - 2-Dehydro-D-gluconate
formula: C6H10O7
kcf:
ATOM        13
            1   C1c C    22.2009  -15.5157
            2   C1c C    22.2009  -16.9162
            3   C5a C    22.2009  -14.1087
            4   O1a O    20.6648  -15.5220
            5   C1c C    22.2009  -18.3232
            6   O1a O    23.6402  -16.9226
            7   C6a C    22.2009  -12.7082
            8   O5a O    23.6014  -14.1087
            9   C1b C    22.2009  -19.7237
            10  O1a O    23.5885  -18.3297
            11  O6a O    20.9811  -12.0046
            12  O6a O    23.4143  -12.0046
            13  O1a O    21.1941  -20.3949
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1


entry: C00630
name: --- - 2-Methylpropanoyl-CoA - 2-Methylpropionyl-CoA - Isobutyryl-CoA
formula: C25H42N7O17P3S
kcf:
ATOM        53
            1   N4y N     0.8828    2.7552
            2   C1y C     0.5724    1.4517
            3   C8y C    -0.4276    2.7552
            4   C8x C     0.8828    3.5103
            5   C1y C     0.3448    0.7448
            6   O2x O    -0.0483    1.9000
            7   C8y C    -0.4276    3.5103
            8   N5x N    -1.0862    2.3690
            9   N5x N     0.2276    3.8931
            10  C1y C    -0.4207    0.7448
            11  O1a O     0.7862    0.1379
            12  C1y C    -0.6586    1.4621
            13  C8y C    -1.0862    3.8862
            14  C8x C    -1.7379    2.7552
            15  O2b O    -0.8069    0.2069
            16  C1b C    -1.3621    1.6828
            17  N5x N    -1.7379    3.5103
            18  N1a N    -1.0897    4.6379
            19  P1b P    -1.6035    0.2138
            20  O2b O    -2.4172    1.1793
            21  O1c O    -1.6241    0.9241
            22  O1c O    -2.3448    0.2000
            23  O3b O    -1.6103   -0.5414
            24  P1b P    -3.5828    1.1828
            25  O2c O    -3.5862   -0.4034
            26  O1c O    -3.5793    1.9414
            27  O3b O    -4.3793    1.1793
            28  P1b P    -3.5793   -1.9345
            29  O2b O    -2.7172   -1.9379
            30  O1c O    -3.5759   -2.8276
            31  O3b O    -4.3345   -1.9414
            32  C1b C    -2.1517   -1.5448
            33  C1d C    -1.5035   -1.9172
            34  C1c C    -0.8552   -1.5448
            35  C1a C    -1.5103   -2.5862
            36  C1a C    -1.5207   -1.1448
            37  C5a C    -0.2034   -1.9172
            38  O1a O    -0.8552   -0.7931
            39  N1b N     0.4448   -1.5448
            40  O5a O    -0.2034   -2.6690
            41  C1b C     1.0966   -1.9172
            42  C1b C     1.7448   -1.5448
            43  C5a C     2.3931   -1.9172
            44  N1b N     3.0448   -1.5448
            45  O5a O     2.3931   -2.6690
            46  C1b C     3.6931   -1.9172
            47  C1b C     4.3414   -1.5414
            48  S2a S     4.9897   -1.9207
            49  C5a C     5.6414   -1.5517
            50  C1c C     6.2897   -1.9276
            51  O5a O     5.6448   -0.8000
            52  C1a C     6.2828   -2.6793
            53  C1a C     6.9414   -1.5586
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 1
            52   50  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1


entry: C00631
name: --- - 2-Phospho-D-glycerate - D-Glycerate 2-phosphate
formula: C3H7O7P
kcf:
ATOM        11
            1   P1b P     0.0586   -1.0828
            2   O2b O     0.0724   -0.2966
            3   O1c O    -0.7552   -1.0828
            4   O1c O     0.8862   -1.0966
            5   O3b O     0.0483   -1.8621
            6   C1c C     0.0724    0.5517
            7   C6a C    -0.6621    0.9759
            8   C1b C     0.8034    0.9759
            9   O6a O    -1.3966    0.5517
            10  O6a O    -0.6621    1.8207
            11  O1a O     1.5379    0.5517
BOND        10
            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


entry: C00632
name: --- - 3-Hydroxyanthranilate - 3-Hydroxyanthranilic acid
formula: C7H7NO3
kcf:
ATOM        11
            1   C8y C    -0.2379    0.2759
            2   C8y C     0.4207   -0.1000
            3   C6a C    -0.2414    1.0276
            4   C8x C    -0.8897   -0.1000
            5   C8y C     0.4207   -0.8552
            6   N1a N     1.0690    0.2793
            7   O6a O     0.4103    1.4000
            8   O6a O    -0.8931    1.3966
            9   C8x C    -0.8897   -0.8552
            10  C8x C    -0.2379   -1.2414
            11  O1a O     1.0690   -1.2310
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 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    9  10 2


entry: C00633
name: --- - 4-Hydroxybenzaldehyde - p-Hydroxybenzaldehyde
formula: C7H6O2
kcf:
ATOM        9
            1   C8y C    -0.0724    0.5483
            2   C8x C    -0.7241    0.1724
            3   C8x C     0.5862    0.1724
            4   C4a C    -0.0759    1.2966
            5   C8x C    -0.7241   -0.5862
            6   C8x C     0.5862   -0.5862
            7   O4a O     0.5724    1.6724
            8   C8y C    -0.0724   -0.9690
            9   O1a O    -0.0759   -1.7207
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
            9     6   8 2


entry: C00634
name: --- - Chondroitin 4-sulfate - Chondroitin sulfate A - Chondroitin 4'-sulfate
formula: (C14H19NO14S)n
kcf:
ATOM        32
            1   C1y C    28.6457  -15.6801
            2   C1y C    29.8462  -14.9866
            3   C1y C    29.8459  -13.5866
            4   O2x O    28.6333  -12.8869
            5   C1y C    27.4328  -13.5804
            6   C1y C    27.4331  -14.9804
            7   C1y C    24.3600  -18.1300
            8   C1x C    24.3600  -19.5300
            9   C1y C    25.5724  -20.2300
            10  C1y C    26.7849  -19.5300
            11  C1y C    26.7849  -18.1300
            12  O2x O    25.5724  -17.4300
            13  Z   *    20.5576  -21.3500
            14  O1a O    28.0160  -20.2410
            15  O1a O    25.5724  -21.6298
            16  C6a C    23.1476  -17.4300
            17  O2a O    28.6460  -17.4890
            18  O1a O    31.0414  -12.8957
            19  C1b C    26.2254  -12.8837
            20  O2a O    26.2262  -15.6776
            21  N1b N    31.0362  -15.6734
            22  O0  O    21.9521  -18.1204 #-
            23  O6a O    23.1475  -16.0302
            24  C5a C    31.0366  -17.0797
            25  C1a C    32.2292  -17.7681
            26  Z   *    34.9537  -15.1877
            27  S4a S    25.0326  -14.9887
            28  O5a O    29.8044  -17.7917
            29  O0  O    23.8201  -14.2887 #-
            30  O3c O    24.3436  -16.1828
            31  O3c O    25.7428  -13.7578
            32  O1a O    26.2254  -11.4837
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     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13    8  13 1 #Down
            14   10  14 1 #Down
            15    9  15 1 #Up
            16    7  16 1 #Up
            17   11  17 1 #Up
            18    1  17 1 #Up
            19    3  18 1 #Up
            20    5  19 1 #Up
            21    6  20 1 #Down
            22    2  21 1 #Down
            23   16  22 1
            24   16  23 2
            25   21  24 1
            26   24  25 1
            27   18  26 1
            28   20  27 1
            29   24  28 2
            30   27  29 1
            31   27  30 2
            32   27  31 2
            33   19  32 1


entry: C00635
name: --- - Chondroitin 6-sulfate - Chondroitin sulfate C - Chondroitin 6'-sulfate
formula: (C14H21NO14S)n
kcf:
ATOM        32
            1   C1y C     0.9931    0.7586
            2   C1y C     1.6828    1.1621
            3   C1y C     0.3138    1.1621
            4   O2a O     0.9793   -0.6103
            5   C1y C     1.6828    1.9552
            6   N1b N     2.3655    0.7690
            7   C1y C     0.3138    1.9552
            8   O1a O    -0.3690    0.7724
            9   C1y C    -0.0586   -1.5207
            10  O2x O     0.9931    2.3483
            11  O1a O     2.3621    2.3552
            12  C5a C     2.3655   -0.0138
            13  C1b C    -0.3655    2.3483
            14  O2x O    -0.7483   -1.1241
            15  C1y C    -0.0586   -2.3103
            16  Z   *     4.2000    1.6138
            17  C1a C     3.0517   -0.4103
            18  O5a O     1.6862   -0.4138
            19  O2a O    -1.0483    1.9552
            20  C1y C    -1.4276   -1.5207
            21  C1y C    -0.7483   -2.7172
            22  O1a O     0.6241   -2.7069
            23  S4a S    -1.8379    1.9552
            24  C1x C    -1.4276   -2.3103
            25  C6a C    -2.1103   -1.1241
            26  O1a O    -0.7483   -3.5000
            27  O1d O    -1.8379    2.7448
            28  O3c O    -2.6172    1.9552
            29  O3c O    -1.8379    1.1724
            30  Z   *    -3.3690   -3.1552
            31  O6a O    -2.1069   -0.3379
            32  O6a O    -2.7897   -1.5207
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   19  23 1
            23   20  24 1
            24   20  25 1 #Up
            25   21  26 1 #Up
            26   23  27 1
            27   23  28 2
            28   23  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 2
            32    7  10 1
            33   21  24 1


entry: C00636
name: --- - D-Mannose 1-phosphate - alpha-D-Mannose 1-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1y C    22.2635  -15.4750
            2   O2x O    21.0667  -14.7884
            3   C1y C    22.2635  -16.8419
            4   O2b O    23.4475  -14.7884
            5   C1y C    19.8762  -15.4750
            6   C1y C    21.0667  -17.5222
            7   O1a O    23.4475  -17.5222
            8   P1b P    25.0714  -14.7884
            9   C1y C    19.8762  -16.8419
            10  C1b C    18.7046  -14.7884
            11  O1a O    21.0729  -18.9653
            12  O1c O    26.4445  -14.7884
            13  O1c O    25.0714  -13.2753
            14  O3b O    25.0776  -16.2497
            15  O1a O    18.7046  -17.5222
            16  O1a O    17.6526  -15.6703
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 #Up
            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: C00637
name: --- - Indole-3-acetaldehyde - 2-(Indol-3-yl)acetaldehyde - Indoleacetaldehyde
formula: C10H9NO
kcf:
ATOM        12
            1   C8y C    -0.5655    0.3931
            2   C8y C    -0.5621   -0.3966
            3   C8y C     0.7931    0.3966
            4   C8x C    -1.2448    0.7828
            5   N4x N     0.1172   -0.7828
            6   C8x C    -1.2448   -0.7862
            7   C8x C     0.7966   -0.3897
            8   C1b C     1.4724    0.7828
            9   C8x C    -1.9241    0.3931
            10  C8x C    -1.9241   -0.3966
            11  C4a C     2.1483    0.3931
            12  O4a O     2.1414   -0.3966
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 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11   11  12 2
            12    5   7 1
            13    9  10 2


entry: C00638
name: --- - Long-chain fatty acid - Higher fatty acid
formula: C3H5O2R
kcf:
ATOM        6
            1   C6a C     5.4487  -11.5585
            2   O6a O     6.1595  -11.9719
            3   C1b C     4.7337  -11.9719
            4   C1b C     4.0154  -11.5585
            5   R   R     3.3046  -11.9719
            6   O6a O     5.4375  -10.7333
BOND        5
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2


entry: C00639
formula: C20H34O5
name:
--- 
- Prostaglandin F2alpha
- (5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate
- (+)-Prostaglandin F2a
- 7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid
- 9a,11a-PGF2
- Amoglandin
- Cyclosin
- Dinoprost
- Enzaprost
- Enzaprost F
- Panacelan
- PGF2a
- 9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid
- Prostaglandin F2a
- Prostin F 2 alpha
- Protamodin
- U 14583

kcf:
ATOM        25
            1   C1y C    26.2679  -14.3734
            2   C1y C    26.2619  -15.7447
            3   C1y C    24.9657  -13.9586
            4   C1b C    27.6563  -13.1462
            5   C1y C    24.9829  -16.1653
            6   C2b C    27.6507  -16.8339
            7   C1x C    24.1706  -15.0705
            8   O1a O    24.5221  -12.6278
            9   C2b C    28.8317  -13.8376
            10  O1a O    24.5508  -17.5078
            11  C2b C    28.8261  -16.1598
            12  C2b C    30.1799  -13.8376
            13  C1c C    30.0014  -16.8339
            14  C1b C    31.3495  -13.1462
            15  C1b C    31.1768  -16.1598
            16  O1a O    30.0014  -18.1936
            17  C1b C    32.5133  -13.8204
            18  C1b C    32.3521  -16.8339
            19  C1b C    33.6887  -13.1406
            20  C1b C    33.5447  -16.1598
            21  C6a C    34.8583  -13.8089
            22  C1b C    34.7027  -16.8339
            23  O6a O    36.0566  -13.1001
            24  O6a O    34.8698  -15.1915
            25  C1a C    35.8954  -16.1598
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: C00640
name: --- - (3S)-3-Hydroxyacyl-CoA - (S)-3-Hydroxyacyl-CoA
formula: C24H39N7O18P3SR
kcf:
ATOM        54
            1   N4y N     0.7276    2.7517
            2   C1y C     0.4172    1.4483
            3   C8y C    -0.5828    2.7517
            4   C8x C     0.7310    3.5103
            5   O2x O    -0.2034    1.8966
            6   C1y C     0.1897    0.7448
            7   C8y C    -0.5828    3.5103
            8   N5x N    -1.2414    2.3690
            9   N5x N     0.0724    3.8931
            10  C1y C    -0.8138    1.4586
            11  C1y C    -0.5759    0.7448
            12  O1a O     0.6310    0.1379
            13  C8y C    -1.2414    3.8862
            14  C8x C    -1.8897    2.7517
            15  C1b C    -1.5172    1.6793
            16  O2b O    -0.9586    0.2069
            17  N5x N    -1.8897    3.5103
            18  N1a N    -1.2414    4.6345
            19  O2b O    -2.5414    1.1966
            20  P1b P    -1.7586    0.2103
            21  P1b P    -3.7379    1.1828
            22  O1c O    -1.7000    0.9241
            23  O1c O    -2.4897    0.1931
            24  O3b O    -1.7621   -0.5414
            25  O2c O    -3.7379   -0.4069
            26  O1c O    -3.7345    1.9414
            27  O3b O    -4.4931    1.1931
            28  P1b P    -3.7345   -1.9345
            29  O2b O    -2.9517   -1.9207
            30  O1c O    -3.7483   -2.8207
            31  O3b O    -4.4897   -1.9207
            32  C1b C    -2.3069   -1.5448
            33  C1d C    -1.6586   -1.9207
            34  C1c C    -1.0069   -1.5448
            35  C1a C    -1.6655   -2.5862
            36  C1a C    -1.6724   -1.1448
            37  C5a C    -0.3586   -1.9207
            38  O1a O    -1.0069   -0.7966
            39  N1b N     0.2931   -1.5448
            40  O5a O    -0.3586   -2.6690
            41  C1b C     0.9414   -1.9207
            42  C1b C     1.5897   -1.5448
            43  C5a C     2.2414   -1.9207
            44  N1b N     2.8897   -1.5448
            45  O5a O     2.2414   -2.6690
            46  C1b C     3.5379   -1.9207
            47  C1b C     4.1897   -1.5448
            48  S2a S     4.8379   -1.9207
            49  C5a C     5.4862   -1.5448
            50  C1b C     6.1379   -1.9207
            51  O5a O     5.4862   -0.7931
            52  C1c C     6.7862   -1.5448
            53  O1a O     6.7862   -0.7931
            54  R   R     7.4379   -1.9207
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: C00641
name: --- - 1,2-Diacyl-sn-glycerol - 1,2-Diacylglycerol - D-1,2-Diacylglycerol
formula: C5H6O5R2
kcf:
ATOM        12
            1   C1c C    -0.1310   -0.3552
            2   C1b C    -0.1345    0.5000
            3   O7a O    -0.9793   -0.3517
            4   C1b C    -0.1345   -1.2034
            5   O7a O     0.7138    0.5000
            6   C7a C    -1.5862   -0.3552
            7   O1a O     0.7138   -1.2034
            8   C7a C     1.5690    0.5000
            9   O7a O    -1.5793    0.4759
            10  R   R    -2.4379   -0.3552
            11  O7a O     1.5655    1.3483
            12  R   R     2.4207    0.5000
BOND        11
            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 2
            9     6  10 1
            10    8  11 2
            11    8  12 1


entry: C00642
name: --- - 4-Hydroxyphenylacetate - 4-Hydroxyphenylacetic acid
formula: C8H8O3
kcf:
ATOM        11
            1   C8y C    -0.0655    0.3379
            2   C8x C     0.6586    0.7517
            3   C8x C    -0.0690   -0.4897
            4   C1b C    -0.7759    0.7586
            5   C8x C     1.3724    0.3276
            6   C8x C     0.6448   -0.9069
            7   C6a C    -1.4966    0.3483
            8   C8y C     1.3655   -0.5034
            9   O6a O    -2.2138    0.7690
            10  O6a O    -1.5069   -0.4759
            11  O1a O     2.0793   -0.9207
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 2


entry: C00643
name: --- - 5-Hydroxy-L-tryptophan
formula: C11H12N2O3
kcf:
ATOM        16
            1   C8y C    20.5439  -15.6155
            2   C8y C    20.5439  -14.2717
            3   C8y C    22.8653  -15.6155
            4   C8x C    19.3771  -16.2937
            5   N4x N    21.7746  -13.5937
            6   C8x C    19.3771  -13.6059
            7   C8x C    22.8653  -14.2717
            8   C1b C    23.8060  -16.5564
            9   C8y C    18.2226  -15.6155
            10  C8x C    18.2226  -14.2717
            11  C1c C    25.0767  -16.5746
            12  O1a O    17.0742  -16.2754
            13  C6a C    25.9013  -17.6438
            14  N1a N    25.8280  -15.3468
            15  O6a O    25.1961  -19.0905
            16  O6a O    27.2514  -17.6376
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 #Down
            14   13  15 1
            15   13  16 2
            16    5   7 1
            17    9  10 1


entry: C00644
name: --- - D-Mannitol 1-phosphate
formula: C6H15O9P
kcf:
ATOM        16
            1   C1c C    20.8103  -16.1669
            2   C1c C    20.8103  -17.5706
            3   C1c C    20.8103  -14.7696
            4   O1a O    19.4065  -16.1669
            5   C1c C    20.8103  -18.9680
            6   O1a O    22.2076  -17.5706
            7   C1b C    20.8103  -13.3659
            8   O1a O    19.4065  -14.7696
            9   C1b C    20.8103  -20.3716
            10  O1a O    22.2076  -18.9680
            11  O2b O    22.0208  -12.6705
            12  O1a O    22.0208  -21.0735
            13  P1b P    23.4181  -12.6705
            14  O1c O    24.8155  -12.6705
            15  O1c O    23.4181  -11.2668
            16  O3b O    23.4753  -14.0678
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: C00645
name: --- - N-Acetyl-D-mannosamine - 2-Acetamido-2-deoxy-D-mannose
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 #Up
            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 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1


entry: C00647
name: --- - Pyridoxamine phosphate - Pyridoxamine 5-phosphate - Pyridoxamine 5'-phosphate
formula: C8H13N2O5P
kcf:
ATOM        16
            1   C8y C    21.3541  -16.5137
            2   C8y C    20.1356  -15.8208
            3   C8x C    21.3541  -17.9248
            4   C1b C    22.5664  -15.8145
            5   C8y C    18.9232  -16.5137
            6   C1b C    20.1291  -14.4225
            7   N5x N    20.1356  -18.6366
            8   O2b O    23.7788  -16.5072
            9   C8y C    18.9232  -17.9248
            10  O1a O    17.7174  -15.8208
            11  N1a N    21.3350  -13.7233
            12  P1b P    25.1957  -16.5263
            13  C1a C    17.7809  -18.6175
            14  O1c O    26.5753  -16.5137
            15  O1c O    25.2279  -18.0519
            16  O3b O    25.2279  -14.9818
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     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    7   9 2


entry: C00650
name: --- - 4-Hydroxymandelonitrile
formula: C8H7NO2
kcf:
ATOM        11
            1   C8y C    22.8544  -16.7314
            2   C8x C    22.1560  -17.9550
            3   C8x C    22.1625  -15.5142
            4   C1c C    24.2509  -16.7314
            5   C8x C    20.7660  -17.9615
            6   C8x C    20.7467  -15.5270
            7   C3b C    24.9492  -15.5270
            8   O1a O    24.9427  -17.9422
            9   C8y C    20.0483  -16.7506
            10  N3a N    25.6411  -14.3226
            11  O1a O    18.6518  -16.7571
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 3
            10    9  11 1
            11    6   9 2


entry: C00651
name: --- - 4-Methylene-L-glutamate
formula: C6H9NO4
kcf:
ATOM        11
            1   C2c C     0.5207    0.5276
            2   C6a C     0.5207    1.3586
            3   C1b C    -0.1931    0.1138
            4   C2a C     1.2379    0.1103
            5   O6a O     1.2414    1.7759
            6   O6a O    -0.1931    1.7759
            7   C1c C    -0.1931   -0.7172
            8   C6a C    -0.9138   -1.1310
            9   N1a N     0.5207   -1.1310
            10  O6a O    -1.6276   -0.7138
            11  O6a O    -0.9138   -1.9586
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 #Down
            9     8  10 1
            10    8  11 2


entry: C00652
name: --- - D-Arabinono-1,4-lactone
formula: C5H8O5
kcf:
ATOM        10
            1   C1y C     4.2161  -11.6427
            2   C1y C     4.4645  -12.4307
            3   O7x O     4.8779  -11.1624
            4   C1b C     3.4273  -11.3832
            5   C1y C     5.2947  -12.4307
            6   O1a O     3.9738  -13.1001
            7   C7x C     5.5508  -11.6427
            8   O1a O     2.8145  -11.9332
            9   O1a O     5.7819  -13.1001
            10  O7x O     6.3319  -11.3832
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 #Up
            9     7  10 2
            10    5   7 1


entry: C00653
name: --- - Poly(ribitol phosphate) - (Ribitol phosphate)n - (Ribitol phosphate)n+1
formula: (C5H11O7P)n
kcf:
ATOM        15
            1   C1c C    -1.1897   -0.3517
            2   C1c C    -0.5069    0.1414
            3   C1c C    -1.9172    0.0448
            4   O1a O    -1.1655   -1.1793
            5   C1b C     0.2483   -0.3172
            6   O1a O    -0.4966    0.9103
            7   C1a C    -2.6276   -0.3862
            8   O1a O    -1.9035    0.8483
            9   O2b O     0.9552    0.1138
            10  Z   *    -4.0241    0.3759
            11  P1b P     1.7828    0.1172
            12  O1c O     2.6138    0.1172
            13  O1c O     1.7793    0.9483
            14  O3b O     1.7828   -0.7103
            15  Z   *     4.2655   -0.4517
BOND        14
            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
            14   12  15 1


entry: C00655
name: --- - Xanthosine 5'-phosphate - Xanthylic acid - XMP - (9-D-Ribosylxanthine)-5'-phosphate
formula: C10H13N4O9P
kcf:
ATOM        24
            1   C8y C    24.5726  -15.3664
            2   N4y N    25.8696  -15.7760
            3   C8y C    24.5726  -14.0013
            4   N4x N    23.3174  -16.0553
            5   C1y C    24.7216  -18.0412
            6   C8x C    26.6639  -14.6902
            7   N5x N    25.8696  -13.5793
            8   C8y C    23.3874  -13.3250
            9   C8y C    22.2207  -15.3664
            10  O2x O    23.6232  -17.2530
            11  C1y C    24.3057  -19.3318
            12  N4x N    22.2207  -14.0013
            13  O5x O    23.3874  -12.1184
            14  O5x O    21.0480  -16.0368
            15  C1y C    22.5373  -18.0412
            16  C1y C    22.9469  -19.3318
            17  O1a O    25.1001  -20.4240
            18  C1b C    21.2527  -17.6192
            19  O1a O    22.1525  -20.4177
            20  O2b O    20.2475  -18.5190
            21  P1b P    18.9009  -18.5827
            22  O1c O    17.5481  -18.5827
            23  O1c O    18.9009  -17.1660
            24  O3b O    18.8947  -19.9356
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 1
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 2
            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   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24    6   7 2
            25    9  12 1
            26   15  16 1


entry: C00658
formula: C24H37N7O17P3SR
name:
--- 
- trans-2,3-Dehydroacyl-CoA
- trans-2-Enoyl-CoA
- trans-2,3-Didehydroacyl-CoA
- trans-Didehydroacyl-CoA

kcf:
ATOM        53
            1   N4y N     0.8552    2.7379
            2   C1y C     0.5448    1.4345
            3   C8y C    -0.4552    2.7379
            4   C8x C     0.8586    3.4966
            5   C1y C     0.3172    0.7276
            6   O2x O    -0.0759    1.8828
            7   C8y C    -0.4552    3.4966
            8   N5x N    -1.1138    2.3517
            9   N5x N     0.2000    3.8759
            10  C1y C    -0.4483    0.7276
            11  O1a O     0.7586    0.1241
            12  C1y C    -0.6862    1.4448
            13  C8y C    -1.1138    3.8690
            14  C8x C    -1.7621    2.7379
            15  O2b O    -0.8310    0.1931
            16  C1b C    -1.3897    1.6655
            17  N5x N    -1.7621    3.4966
            18  N1a N    -1.1138    4.6207
            19  P1b P    -1.6310    0.1966
            20  O2b O    -2.4138    1.1793
            21  O1c O    -1.5724    0.9103
            22  O1c O    -2.3621    0.1793
            23  O3b O    -1.6345   -0.5586
            24  P1b P    -3.6103    1.1655
            25  O2c O    -3.6103   -0.4207
            26  O1c O    -3.6034    1.9241
            27  O3b O    -4.3655    1.1793
            28  P1b P    -3.6069   -1.9483
            29  O2b O    -2.8241   -1.9345
            30  O1c O    -3.6207   -2.8379
            31  O3b O    -4.3586   -1.9379
            32  C1b C    -2.1793   -1.5621
            33  C1d C    -1.5276   -1.9345
            34  C1c C    -0.8793   -1.5621
            35  C1a C    -1.5379   -2.6034
            36  C1a C    -1.5448   -1.1621
            37  C5a C    -0.2310   -1.9345
            38  O1a O    -0.8793   -0.8103
            39  N1b N     0.4207   -1.5621
            40  O5a O    -0.2310   -2.6862
            41  C1b C     1.0690   -1.9345
            42  C1b C     1.7172   -1.5586
            43  C5a C     2.3690   -1.9345
            44  N1b N     3.0172   -1.5586
            45  O5a O     2.3690   -2.6862
            46  C1b C     3.6690   -1.9345
            47  C1b C     4.3172   -1.5586
            48  S2a S     4.9655   -1.9345
            49  C5a C     5.6172   -1.5586
            50  C2b C     6.2655   -1.9345
            51  O5a O     5.6172   -0.8103
            52  C2b C     6.9138   -1.5586
            53  R   R     7.5655   -1.9345
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: C00659
name: --- - 2-Aceto-2-hydroxybutanoate
formula: C6H10O4
kcf:
ATOM        10
            1   C1d C    22.1652  -16.1533
            2   C5a C    21.0019  -16.8339
            3   C6a C    23.3285  -16.8216
            4   C1b C    22.1652  -14.8045
            5   O1a O    23.5760  -14.9900
            6   C1a C    19.8325  -16.1657
            7   O5a O    21.0143  -18.3167
            8   O6a O    23.3223  -18.3106
            9   O6a O    24.4218  -16.2172
            10  C1a C    20.9958  -14.1300
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     3   9 2
            9     4  10 1


entry: C00660
name: --- - D-Glucose 1,6-bisphosphate - D-Glucose 1,6-biphosphate
formula: C6H14O12P2
kcf:
ATOM        20
            1   P1b P    26.3045  -15.4495
            2   O2b O    24.9204  -15.4560
            3   O1c O    26.3045  -14.0589
            4   O1c O    27.6889  -15.4432
            5   O3b O    26.3045  -16.8338
            6   C1y C    23.7210  -16.1576
            7   C1y C    23.7338  -17.5418
            8   O2x O    22.5026  -15.4750
            9   C1y C    22.5282  -18.2500
            10  O1a O    24.9459  -18.2309
            11  C1y C    21.3096  -16.1767
            12  C1y C    21.3224  -17.5610
            13  O1a O    22.5409  -19.7743
            14  C1b C    19.8744  -15.4049
            15  O1a O    20.1423  -18.2755
            16  O2b O    19.3322  -14.1290
            17  P1b P    17.9351  -14.1290
            18  O1c O    16.5507  -14.1227
            19  O1c O    17.9223  -15.5196
            20  O3b O    17.9223  -12.7446
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            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
            12    9  13 1 #Up
            13   11  14 1 #Up
            14   12  15 1 #Down
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   11  12 1


entry: C00661
name: --- - DL-Glyceraldehyde 3-phosphate
formula: C3H7O6P
kcf:
ATOM        10
            1   P1b P    22.7132  -18.0586
            2   O2b O    21.3412  -18.0586
            3   O1c O    22.7006  -19.3988
            4   O1c O    24.0653  -18.0836
            5   O3b O    22.6620  -16.5624
            6   C1b C    20.1646  -17.4426
            7   C1c C    20.1646  -15.5171
            8   C4a C    20.1646  -14.1453
            9   O1a O    21.5301  -15.5171
            10  O4a O    21.3476  -13.4658
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 2


entry: C00663
name: --- - beta-D-Glucose 1-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1y C    22.5128  -15.4642
            2   O2x O    21.2828  -14.7687
            3   C1y C    22.5128  -16.8617
            4   O2b O    23.7235  -14.6987
            5   C1y C    20.0720  -15.4642
            6   C1y C    21.2828  -17.5635
            7   O1a O    23.7235  -17.5635
            8   P1b P    25.1274  -14.6987
            9   C1y C    20.0720  -16.8617
            10  C1b C    18.8678  -14.7687
            11  O1a O    21.2893  -18.9674
            12  O1c O    26.5249  -14.6987
            13  O1c O    25.1274  -13.2246
            14  O3b O    25.1274  -16.0960
            15  O1a O    18.8678  -17.5635
            16  O1a O    17.8053  -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: C00664
name: --- - 5-Formiminotetrahydrofolate - 5-Formimidoyltetrahydrofolate
formula: C20H24N8O6
kcf:
ATOM        34
            1   C8y C    10.9747  -16.8818
            2   N1y N    12.2027  -17.5936
            3   C8y C    10.9747  -15.4636
            4   C8y C     9.7465  -17.5997
            5   C1y C    13.4369  -16.8935
            6   C2b C    12.2027  -19.0643
            7   N1x N    12.1911  -14.7576
            8   N5x N     9.7465  -14.7754
            9   N4x N     8.5360  -16.8818
            10  O5x O     9.7405  -18.9295
            11  C1x C    13.4309  -15.4578
            12  C1b C    14.6710  -17.5997
            13  N2a N    11.1332  -19.7586
            14  C8y C     8.5360  -15.4636
            15  N1b N    15.9041  -16.8935
            16  N1a N     7.3196  -14.7754
            17  C8y C    17.1393  -17.5997
            18  C8x C    17.8454  -16.3010
            19  C8x C    17.8573  -18.8218
            20  C8x C    19.2576  -16.2895
            21  C8x C    19.2576  -18.8160
            22  C8y C    19.9578  -17.5818
            23  C5a C    21.1739  -16.8818
            24  N1b N    22.5904  -17.5878
            25  O5a O    21.1739  -15.7689
            26  C1c C    23.8000  -16.8935
            27  C1b C    25.0163  -17.5936
            28  C6a C    23.8059  -15.6341
            29  C1b C    26.2208  -16.8995
            30  O6a O    25.0222  -14.9399
            31  O6a O    22.6014  -14.9341
            32  C6a C    27.4372  -17.5997
            33  O6a O    28.6535  -16.9053
            34  O6a O    27.4372  -18.9940
BOND        36
            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 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    8  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 2
            34    7  11 1
            35    9  14 1
            36   21  22 1


entry: C00665
name: --- - beta-D-Fructose 2,6-bisphosphate - D-Fructose 2,6-bisphosphate
formula: C6H14O12P2
kcf:
ATOM        20
            1   C1z C    23.1767  -16.5136
            2   C1y C    22.7501  -17.8696
            3   O2x O    22.0181  -15.7498
            4   O2b O    24.9716  -17.1947
            5   C1b C    23.6731  -15.4188
            6   C1y C    21.3497  -17.8696
            7   O1a O    23.5713  -19.0726
            8   C1y C    20.9041  -16.5519
            9   P1b P    26.5248  -17.1884
            10  O1a O    24.7806  -15.0369
            11  O1a O    20.5541  -19.0089
            12  C1b C    19.5929  -16.1318
            13  O1c O    27.9061  -17.1884
            14  O1c O    26.5057  -15.8198
            15  O3b O    26.5248  -18.5760
            16  O2b O    18.8737  -15.0623
            17  P1b P    17.4861  -15.0559
            18  O1c O    16.1047  -15.0559
            19  O1c O    17.4798  -16.4372
            20  O3b O    17.4925  -13.6683
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1 #Down
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   12  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20    6   8 1


entry: C00666
name: --- - LL-2,6-Diaminoheptanedioate - LL-2,6-Diaminopimelate - LL-2,6-Diaminopimelic acid
formula: C7H14N2O4
kcf:
ATOM        13
            1   C1c C     1.4345   -0.1897
            2   C6a C     2.1552    0.2207
            3   C1b C     0.7172    0.2207
            4   N1a N     1.4345   -1.0207
            5   O6a O     2.8690   -0.1897
            6   O6a O     2.1552    1.0517
            7   C1b C     0.0000   -0.1897
            8   C1b C    -0.7207    0.2207
            9   C1c C    -1.4345   -0.1897
            10  C6a C    -2.1552    0.2207
            11  N1a N    -1.4345   -1.0207
            12  O6a O    -2.8690   -0.1897
            13  O6a O    -2.1552    1.0517
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 1 #Down
            11   10  12 1
            12   10  13 2


entry: C00668
name: --- - alpha-D-Glucose 6-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   P1b P    19.1737  -15.2287
            2   O2b O    20.5769  -15.2350
            3   O1c O    17.7706  -15.2287
            4   O1c O    19.1737  -13.8319
            5   O3b O    19.1610  -16.6318
            6   C1b C    21.6517  -14.3340
            7   C1y C    22.8489  -15.0291
            8   C1y C    22.8489  -16.4259
            9   O2x O    24.0653  -14.3340
            10  C1y C    24.0653  -17.1339
            11  O1a O    21.6517  -17.1339
            12  C1y C    25.2883  -15.0291
            13  C1y C    25.2883  -16.4259
            14  O1a O    24.0653  -18.5306
            15  O1a O    26.4984  -14.3340
            16  O1a O    26.4984  -17.1339
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 #Down
            15   13  16 1 #Down
            16   12  13 1


entry: C00669
formula: C8H14N2O5S
name:
--- 
- gamma-L-Glutamyl-L-cysteine
- L-gamma-Glutamylcysteine
- 5-L-Glutamyl-L-cysteine
- gamma-Glutamylcysteine

kcf:
ATOM        16
            1   C1c C    23.8677  -18.0164
            2   N1b N    24.5608  -16.8321
            3   C6a C    24.5481  -19.2069
            4   C1b C    22.5008  -18.0038
            5   C5a C    23.8867  -15.6415
            6   O6a O    23.7788  -20.5250
            7   O6a O    25.9150  -19.2069
            8   S1a S    21.8079  -19.1881
            9   C1b C    22.5134  -15.6289
            10  O5a O    24.5796  -14.4572
            11  C1b C    21.8394  -14.4384
            12  C1c C    20.4661  -14.4320
            13  C6a C    19.7920  -13.2415
            14  N1a N    19.3889  -15.6646
            15  O6a O    20.4850  -12.0509
            16  O6a O    18.4124  -13.2289
BOND        15
            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     4   8 1
            8     5   9 1
            9     5  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1 #Down
            14   13  15 1
            15   13  16 2


entry: C00670
name: --- - sn-glycero-3-Phosphocholine - Glycerophosphocholine
formula: C8H21NO6P
kcf:
ATOM        16
            1   P1b P    -0.4414    0.0897
            2   O2b O    -0.4552    0.9103
            3   O2b O    -0.4379   -0.7345
            4   O1c O    -1.2517    0.0931
            5   O3b O     0.3621    0.0966
            6   C1b C    -0.0483    1.6310
            7   C1b C     0.2586   -1.1448
            8   C1c C    -0.4586    2.3483
            9   C1b C     0.2621   -1.9690
            10  C1b C    -0.0517    3.0690
            11  O1a O    -1.2724    2.3448
            12  N1d N     0.9655   -2.3793 #+
            13  O1a O    -0.4655    3.7862
            14  C1a C     0.9690   -3.2069
            15  C1a C     1.6621   -1.9655
            16  C1a C     0.3966   -2.9655
BOND        15
            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     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 1


entry: C00671
formula: C6H10O3
name:
--- 
- (S)-3-Methyl-2-oxopentanoic acid
- (S)-3-Methyl-2-oxopentanoate
- (3S)-3-Methyl-2-oxopentanoic acid
- (3S)-3-Methyl-2-oxopentanoate

kcf:
ATOM        9
            1   C5a C    21.5504   -9.2952
            2   C1c C    20.3315   -8.5895
            3   C6a C    22.7628   -8.5895
            4   O5a O    21.5439  -10.6936
            5   C1b C    19.1126   -9.2952
            6   C1a C    20.3252   -7.1974
            7   O6a O    23.9688   -9.2952
            8   O6a O    22.7564   -7.1846
            9   C1a C    17.9068   -8.6087
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1


entry: C00672
name: --- - 2-Deoxy-D-ribose 1-phosphate - 2-Deoxy-alpha-D-ribose 1-phosphate
formula: C5H11O7P
kcf:
ATOM        13
            1   C1y C    22.0074  -15.8963
            2   O2x O    20.8685  -15.0859
            3   C1x C    21.5762  -17.2410
            4   O2b O    23.3390  -15.4590
            5   C1y C    19.7427  -15.8963
            6   C1y C    20.1672  -17.2410
            7   P1b P    24.7351  -15.4590
            8   C1b C    18.4173  -15.4590
            9   O1a O    19.3438  -18.3670
            10  O1c O    26.1312  -15.4590
            11  O1c O    24.7288  -14.0563
            12  O3b O    24.7288  -16.8550
            13  O1a O    18.1277  -14.0886
BOND        13
            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 #Up
            8     6   9 1 #Down
            9     7  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    5   6 1


entry: C00673
name: --- - 2-Deoxy-D-ribose 5-phosphate
formula: C5H11O7P
kcf:
ATOM        13
            1   P1b P    19.5425  -14.7937
            2   O2b O    20.9510  -14.7937
            3   O1c O    18.1468  -14.7937
            4   O1c O    19.5488  -13.3915
            5   O3b O    19.5361  -16.1892
            6   C1b C    21.2340  -16.1637
            7   C1y C    22.5653  -16.6008
            8   C1y C    22.9898  -17.9387
            9   O2x O    23.6843  -15.7841
            10  C1x C    24.3918  -17.9387
            11  O1a O    22.1602  -19.0641
            12  C1y C    24.8291  -16.6008
            13  O1a O    26.3639  -16.1637
BOND        13
            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   12  13 1 #Either
            13   10  12 1


entry: C00674
name: --- - 5alpha-Androstane-3,17-dione - Androstanedione
formula: C19H28O2
kcf:
ATOM        21
            1   C1y C    23.2278  -16.7832
            2   C1y C    22.0504  -16.1086
            3   C1y C    24.4114  -16.0964
            4   C1x C    23.2401  -18.1445
            5   C1z C    20.8791  -16.7894
            6   C1x C    22.0383  -14.7412
            7   C1z C    24.4176  -14.7290
            8   C1x C    26.7786  -16.1026
            9   C1x C    22.0566  -18.8193
            10  C1y C    20.8791  -18.1385
            11  C1x C    19.7079  -16.1271
            12  C1a C    20.8731  -15.5077
            13  C1x C    23.2218  -14.0482
            14  C5x C    25.6011  -14.0420
            15  C1a C    24.4114  -13.3920
            16  C1x C    26.7786  -14.7350
            17  C1x C    19.7079  -18.8193
            18  C1x C    18.5550  -16.7894
            19  O5x O    25.6073  -12.7114
            20  C5x C    18.5550  -18.1385
            21  O5x O    17.3960  -18.8008
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   14  19 2
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C00675
name: --- - Deoxynucleoside 3'-phosphate
formula: C5H10O6PR
kcf:
ATOM        13
            1   C1y C     0.0552    0.0483
            2   C1y C    -0.1931    0.8414
            3   C1x C     0.8862    0.0483
            4   O2b O    -0.4276   -0.6138
            5   O2x O     0.4690    1.3207
            6   C1b C    -0.9724    1.0966
            7   C1y C     1.1414    0.8414
            8   P1b P    -0.4310   -1.4379
            9   O1a O    -1.1448    1.9035
            10  R   R     1.9276    1.0966
            11  O1c O    -1.2621   -1.4379
            12  O1c O    -0.4379   -2.2655
            13  O3b O     0.3931   -1.4379
BOND        13
            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     6   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13    5   7 1


entry: C00676
formula: C5H10O6PR
name:
--- 
- Deoxynucleoside 5'-phosphate
- 2'-Deoxynucleoside 5'-phosphate
- 2'-Deoxynucleoside 5'-monophosphate

kcf:
ATOM        13
            1   P1b P    -1.4379    0.8138
            2   O2b O    -0.6069    0.8138
            3   O1c O    -2.2586    0.8138
            4   O1c O    -1.4345    1.6379
            5   O3b O    -1.4414   -0.0103
            6   C1b C    -0.4379    0.0034
            7   C1y C     0.3448   -0.2517
            8   C1y C     0.5966   -1.0448
            9   O2x O     1.0035    0.2276
            10  C1x C     1.4207   -1.0448
            11  O1a O     0.1034   -1.7069
            12  C1y C     1.6828   -0.2517
            13  R   R     2.4621    0.0034
BOND        13
            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   12  13 1 #Up
            13   10  12 1


entry: C00677
name: --- - Deoxynucleoside triphosphate
formula: C5H12O12P3R
kcf:
ATOM        21
            1   C1y C     1.9138   -0.5621
            2   O2x O     2.5759   -0.0828
            3   C1y C     2.1621   -1.3552
            4   C1b C     1.1310   -0.3069
            5   C1y C     3.2483   -0.5621
            6   C1x C     2.9931   -1.3552
            7   O1a O     1.6724   -2.0172
            8   O2b O     0.9586    0.5000
            9   R   R     4.0310   -0.3034
            10  P1b P     0.1345    0.5034
            11  O2c O    -0.6931    0.5034
            12  O1c O     0.1345    1.3276
            13  O3b O     0.1310   -0.3207
            14  P1b P    -1.5172    0.5034
            15  O2c O    -2.3448    0.5034
            16  O1c O    -1.5172    1.3276
            17  O3b O    -1.5172   -0.3207
            18  P1b P    -3.1655    0.5034
            19  O1c O    -3.9931    0.5034
            20  O1c O    -3.1655    1.3276
            21  O3b O    -3.1655   -0.3207
BOND        21
            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 #Up
            9     8  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    5   6 1


entry: C00679
name: --- - 5-Dehydro-4-deoxy-D-glucarate
formula: C6H8O7
kcf:
ATOM        13
            1   O6a O     0.1750   -3.9000
            2   C6a C     0.8917   -3.4875
            3   C1c C     1.6083   -3.9000
            4   C1c C     2.3250   -3.4875
            5   C1b C     3.0417   -3.9000
            6   C5a C     3.7542   -3.4875
            7   C6a C     4.4708   -3.9000
            8   O6a O     5.1875   -3.4875
            9   O6a O     0.8917   -2.6583
            10  O5a O     3.7542   -2.6583
            11  O6a O     4.4708   -4.7292
            12  O1a O     1.6083   -4.7292
            13  O1a O     2.3250   -2.6583
BOND        12
            1     6   7 1
            2     3   4 1
            3     7   8 1
            4     2   9 2
            5     4   5 1
            6     6  10 2
            7     2   3 1
            8     7  11 2
            9     5   6 1
            10    3  12 1 #Up
            11    1   2 1
            12    4  13 1 #Up


entry: C00680
formula: C7H14N2O4
name:
--- 
- meso-2,6-Diaminoheptanedioate
- meso-2,6-Diaminopimelate
- meso-2,6-Diaminopimelic acid
- meso-Diaminoheptanedioate

kcf:
ATOM        13
            1   C1c C     1.4345   -0.1897
            2   C6a C     2.1552    0.2207
            3   C1b C     0.7172    0.2207
            4   N1a N     1.4345   -1.0207
            5   O6a O     2.8690   -0.1897
            6   O6a O     2.1552    1.0517
            7   C1b C     0.0000   -0.1897
            8   C1b C    -0.7207    0.2207
            9   C1c C    -1.4345   -0.1897
            10  C6a C    -2.1552    0.2207
            11  N1a N    -1.4345   -1.0207
            12  O6a O    -2.8690   -0.1897
            13  O6a O    -2.1552    1.0517
BOND        12
            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 1
            9     9  10 1
            10    9  11 1 #Down
            11   10  12 1
            12   10  13 2


entry: C00681
name: --- - 1-Acyl-sn-glycerol 3-phosphate
formula: C4H8O7PR
kcf:
ATOM        13
            1   P1b P     1.5621    0.1931
            2   O2b O     1.5621   -0.5759
            3   O1c O     1.5586    0.9690
            4   O1c O     0.7931    0.2103
            5   O3b O     2.3345    0.1966
            6   C1b C     0.7103   -0.9586
            7   C1c C    -0.1414   -0.5379
            8   C1b C    -0.9552   -0.9207
            9   O1a O    -0.1931    0.2448
            10  O7a O    -1.8103   -0.4724
            11  C7a C    -1.8103    0.2966
            12  O7a O    -2.4759    0.6759
            13  R   R    -1.1379    0.6759
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10   10  11 1
            11   11  12 2
            12   11  13 1


entry: C00682
name: --- - 2-Hydroxymuconate semialdehyde - 2-Hydroxymuconic semialdehyde
formula: C6H6O4
kcf:
ATOM        10
            1   O4a O    -1.9250   -4.4708
            2   C4a C    -1.2083   -4.0583
            3   C2b C    -0.4917   -4.4708
            4   C2b C     0.2250   -4.0542
            5   C2b C     0.2208   -3.2250
            6   C2c C     0.9375   -2.8042
            7   C6a C     1.6542   -3.2208
            8   O1a O     0.9357   -1.9750
            9   O6a O     1.6500   -4.0500
            10  O6a O     2.3741   -2.8064
BOND        9
            1     2   3 1
            2     5   6 2
            3     1   2 2
            4     6   7 1
            5     3   4 2
            6     6   8 1
            7     7   9 1
            8     4   5 1
            9     7  10 2


entry: C00683
formula: C25H40N7O19P3S
name:
--- 
- (S)-2-Methyl-3-oxopropanoyl-CoA
- (S)-2-Methyl-3-oxopropionyl-CoA
- (S)-Methylmalonyl-CoA
- (S)-Methylmalonyl-coenzyme A
- (S)-3-oxo-2-methylpropanoyl-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    2.4759
            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    0.7897
            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    -2.2414    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    -2.5379    1.6621
            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   -1.2241
            43  C5a C     1.7172   -1.6138
            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     5.0966   -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 #Down
            53   52  54 1
            54   52  55 2
            55    7   9 1
            56   10  12 1
            57   14  17 1


entry: C00684
name: --- - 2-Dehydro-3-deoxy-L-arabinonate - 2-Dehydro-3-deoxy-L-pentonate
formula: C5H8O5
kcf:
ATOM        10
            1   O6a O    18.5033  -15.8200
            2   C6a C    19.7157  -16.5200
            3   C5a C    20.9282  -15.8200
            4   C1b C    22.1406  -16.5200
            5   C1c C    23.3530  -15.8200
            6   C1b C    24.5655  -16.5200
            7   O1a O    25.7779  -15.8200
            8   O6a O    19.7157  -18.0600
            9   O5a O    20.9282  -14.4200
            10  O1a O    23.3530  -14.4200
BOND        9
            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     2   8 2
            8     3   9 2
            9     5  10 1 #Up


entry: C00685
name: --- - 3-Oxoacyl-[acyl-carrier protein]
formula: C3H2O2SR2
kcf:
ATOM        8
            1   C5a C    -0.1310    0.3552
            2   C1b C     0.5172    0.3552
            3   S2a S    -0.4586   -0.2138
            4   O5a O    -0.4586    0.9172
            5   C5a C     0.8448   -0.2138
            6   R   R    -2.3310   -0.2138
            7   O5a O     0.5172   -0.7724
            8   R   R     1.4966   -0.2138
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 2
            7     5   8 1


entry: C00686
name: --- - N-Acyl-D-mannosamine 6-phosphate
formula: C7H13NO9PR
kcf:
ATOM        19
            1   C1y C    24.6571  -16.1274
            2   C1y C    23.4409  -16.8223
            3   C1y C    24.6571  -14.7310
            4   N1b N    26.1532  -17.0323
            5   C1y C    22.2246  -16.1274
            6   O1a O    23.4473  -18.2314
            7   O2x O    23.4409  -14.0295
            8   O1a O    25.8732  -14.0295
            9   C5a C    26.1532  -18.3650
            10  C1y C    22.2246  -14.7310
            11  O1a O    21.0279  -16.8923
            12  O5a O    25.1534  -19.0665
            13  R   R    27.3693  -19.0600
            14  C1b C    21.0279  -14.0295
            15  O2b O    19.9533  -14.9368
            16  P1b P    18.5505  -14.9305
            17  O1c O    17.1476  -14.9305
            18  O1c O    18.5505  -13.5341
            19  O3b O    18.5376  -16.3332
BOND        19
            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     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 2
            12    9  13 1
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7  10 1


entry: C00687
name: --- - dTDP-4-dehydro-6-deoxy-alpha-D-glucose - dTDP-4-oxo-6-deoxy-alpha-D-glucose
formula: C16H24N2O15P2
kcf:
ATOM        35
            1   C1y C     3.0828   -0.0448
            2   N4y N     3.4759    1.0690
            3   O2x O     2.4690    0.3931
            4   C1x C     2.8483   -0.7621
            5   C8y C     2.8276    1.4552
            6   C8x C     4.1379    1.4552
            7   C1y C     1.8690   -0.0448
            8   C1y C     2.0966   -0.7621
            9   N4x N     2.8276    2.2138
            10  O5x O     2.1759    1.0828
            11  C8y C     4.1379    2.2138
            12  C1b C     1.1552    0.1897
            13  O1a O     1.6517   -1.3655
            14  C8y C     3.4793    2.5897
            15  C1a C     4.7862    2.5897
            16  O2b O     0.5966   -0.3103
            17  O5x O     3.4759    3.3379
            18  P1b P    -0.1552   -0.3069
            19  O2c O    -0.9034   -0.3069
            20  O1c O    -0.1552    0.4414
            21  O3b O    -0.1552   -1.0586
            22  P1b P    -1.6552   -0.3069
            23  O2b O    -2.4035   -0.3103
            24  O1c O    -1.6552    0.4414
            25  O3b O    -1.6552   -1.0586
            26  C1y C    -3.0552   -0.6828
            27  C1y C    -3.0552   -1.4310
            28  O2x O    -3.7103   -0.3103
            29  C1y C    -3.7103   -1.8103
            30  O1a O    -2.4035   -1.8103
            31  C1y C    -4.3586   -0.6828
            32  C5x C    -4.3586   -1.4310
            33  O1a O    -3.7103   -2.5586
            34  C1a C    -5.0000   -0.3103
            35  O5x O    -5.0000   -1.8103
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 2
            35    7   8 1
            36   11  14 1
            37   31  32 1


entry: C00688
name: --- - dTDP-4-dehydro-6-deoxy-L-mannose - dTDP-4-oxo-6-deoxy-L-mannose - dTDP-4-oxo-L-rhamnose
formula: C16H24N2O15P2
kcf:
ATOM        35
            1   C1y C     7.9078  -11.4865
            2   N4y N     8.3009  -10.3727
            3   O2x O     7.2940  -11.0486
            4   C1x C     7.6733  -12.2038
            5   C8y C     7.6526   -9.9865
            6   C8x C     8.9595   -9.9865
            7   C1y C     6.6940  -11.4865
            8   C1y C     6.9216  -12.2038
            9   N4x N     7.6526   -9.2279
            10  O5x O     7.0009  -10.3589
            11  C8y C     8.9595   -9.2279
            12  C1b C     5.9802  -11.2520
            13  O1a O     6.4767  -12.8107
            14  C8y C     8.3043   -8.8555
            15  C1a C     9.6112   -8.8520
            16  O2b O     5.4216  -11.7520
            17  O5x O     8.3009   -8.1038
            18  P1b P     4.6698  -11.7486
            19  O2c O     3.9216  -11.7486
            20  O1c O     4.6698  -11.0003
            21  O3b O     4.6698  -12.5003
            22  P1b P     3.1698  -11.7486
            23  O2b O     2.4215  -11.7520
            24  O1c O     3.1698  -11.0003
            25  O3b O     3.1698  -12.5003
            26  C1y C     1.7698  -12.1245
            27  C1y C     1.7698  -12.8727
            28  O2x O     1.1147  -11.7520
            29  C1y C     1.1147  -13.2486
            30  O1a O     2.4215  -13.2486
            31  C1y C     0.4664  -12.1245
            32  C5x C     0.4664  -12.8727
            33  O1a O     1.1216  -14.0003
            34  C1a C    -0.1750  -11.7520
            35  O5x O    -0.1750  -13.2486
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1
            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 #Down
            33   31  34 1 #Down
            34   32  35 2
            35    7   8 1
            36   11  14 1
            37   31  32 1


entry: C00689
name: --- - alpha,alpha'-Trehalose 6-phosphate - Trehalose 6-phosphate
formula: C12H23O14P
kcf:
ATOM        27
            1   C1y C    22.5408  -15.1835
            2   O2a O    20.2161  -14.1213
            3   O2x O    23.7117  -14.5119
            4   C1y C    22.5408  -16.5392
            5   C1y C    18.4044  -15.1135
            6   C1y C    24.8763  -15.1835
            7   C1y C    23.7117  -17.2233
            8   O1a O    21.3761  -16.9419
            9   O2x O    17.2274  -14.4419
            10  C1y C    18.4044  -16.4692
            11  C1y C    24.8763  -16.5392
            12  C1b C    26.0349  -14.5119
            13  O1a O    23.7177  -18.5666
            14  C1y C    16.0689  -15.1135
            15  C1y C    17.2274  -17.1533
            16  O1a O    19.4089  -17.7695
            17  O1a O    26.0409  -17.0649
            18  O2b O    27.1995  -15.1835
            19  C1y C    16.0689  -16.4692
            20  C1b C    14.9105  -14.4419
            21  O1a O    17.2274  -18.4966
            22  P1b P    28.5305  -15.1835
            23  O1a O    14.9042  -17.1349
            24  O1a O    13.7457  -15.1135
            25  O1c O    29.8738  -15.1835
            26  O1c O    28.5305  -13.8402
            27  O3b O    28.5944  -16.5208
BOND        28
            1     1   2 1 #Up
            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 #Up
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1 #Down
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Down
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   14  20 1 #Up
            20   15  21 1 #Up
            21   18  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   22  26 1
            26   22  27 2
            27    7  11 1
            28   15  19 1


entry: C00691
name: --- - 2,4,6/3,5-Pentahydroxycyclohexanone - scyllo-Inosose - 2-Inosose
formula: C6H10O6
kcf:
ATOM        12
            1   C1y C    22.1137  -17.5869
            2   C1y C    20.9084  -16.8752
            3   C1y C    23.3381  -16.8752
            4   O1a O    22.1137  -18.9780
            5   C1y C    20.9084  -15.4648
            6   O1a O    19.6965  -17.5676
            7   C1y C    23.3381  -15.4648
            8   O1a O    24.5498  -17.5676
            9   C5x C    22.1137  -14.7659
            10  O1a O    19.7030  -14.7659
            11  O1a O    24.5435  -14.7659
            12  O5x O    22.1137  -13.5147
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 2
            12    7   9 1


entry: C00692
name: --- - UDP-N-acetylmuramoyl-L-alanyl-D-glutamate
formula: C28H43N5O23P2
kcf:
ATOM        58
            1   C1y C    -0.6414    1.1379
            2   C1y C    -0.6414    0.4379
            3   O2x O    -1.2483    1.4828
            4   O2b O    -0.0448    1.4828
            5   C1y C    -1.2483    0.0828
            6   N1b N     0.0310   -0.1897
            7   C1y C    -1.8483    1.1379
            8   P1b P     0.6483    1.4828
            9   C1y C    -1.8483    0.4379
            10  O2a O    -1.2483   -0.6034
            11  C5a C     0.0379   -0.8828
            12  C1b C    -2.4414    1.4828
            13  O2c O     1.3414    1.4828
            14  O1c O     0.6483    2.1724
            15  O3b O     0.6483    0.7931
            16  O1a O    -2.4483    0.0966
            17  C1c C    -1.8483   -0.9483
            18  C1a C     0.6310   -1.2241
            19  O5a O    -0.5621   -1.2276
            20  O1a O    -2.4517    2.1759
            21  P1b P     2.0276    1.4828
            22  C5a C    -1.8517   -1.6414
            23  C1a C    -2.4483   -0.6034
            24  O2b O     2.7207    1.4828
            25  O1c O     2.0276    2.1724
            26  O3b O     2.0276    0.7931
            27  N1b N    -2.6172   -2.2310
            28  O5a O    -1.2517   -1.9862
            29  C1b C     2.8655    0.8069
            30  C1c C    -2.6241   -2.9138
            31  C1y C     3.5241    0.5966
            32  C5a C    -3.2862   -3.1414
            33  C1a C    -2.0379   -3.3034
            34  O2x O     4.0793    0.9931
            35  C1y C     3.7517   -0.0621
            36  N1b N    -3.8483   -2.7345
            37  O5a O    -3.2862   -3.8276
            38  C1y C     4.6448    0.5828
            39  C1y C     4.4414   -0.0621
            40  O1a O     3.3448   -0.6276
            41  C1c C    -4.1138   -2.0207
            42  N4y N     5.1828    1.7035
            43  O1a O     4.8483   -0.6207
            44  C1b C    -4.7828   -1.8552
            45  C6a C    -3.5931   -1.5759
            46  C8y C     4.5897    2.0621
            47  C8x C     5.7931    2.0621
            48  C1b C    -5.3035   -2.3000
            49  O6a O    -2.9207   -1.7517
            50  O6a O    -3.8310   -0.9379
            51  N4x N     4.5897    2.7586
            52  O5x O     3.9897    1.7172
            53  C8x C     5.7931    2.7586
            54  C6a C    -5.8965   -1.9483
            55  C8y C     5.1862    3.1069
            56  O6a O    -6.4828   -2.2966
            57  O6a O    -5.9000   -1.2517
            58  O5x O     5.1862    3.7966
BOND        60
            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   41  36 1 #Down
            41   38  42 1 #Up
            42   39  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   45  49 1
            49   45  50 2
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   48  54 1
            54   51  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 2
            58    7   9 1
            59   38  39 1
            60   53  55 1


entry: C00693
name: --- - trans-2,3-Dehydroacyl-[acyl-carrier protein]
formula: C3H2OSR2
kcf:
ATOM        7
            1   R   R    -1.0000   -4.8458
            2   C2b C    -0.2833   -4.4292
            3   C2b C     0.4292   -4.8417
            4   C5a C     1.1458   -4.4250
            5   S2a S     1.8625   -4.8375
            6   O5a O     1.1440   -3.5958
            7   R   R     2.6917   -4.8375
BOND        6
            1     3   4 1
            2     4   5 1
            3     2   3 2
            4     4   6 2
            5     1   2 1
            6     5   7 1


entry: C00694
formula: C14H24NO11R
name:
--- 
- beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-R
- beta-D-Galactosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-R

kcf:
ATOM        27
            1   C1y C    22.9276  -14.7835
            2   C1y C    22.9276  -13.3973
            3   C1y C    24.1231  -15.4766
            4   O2a O    21.7386  -15.4766
            5   O2x O    24.1231  -12.7106
            6   C1b C    21.7451  -12.7106
            7   C1y C    25.3313  -14.7835
            8   O1a O    24.1231  -16.8565
            9   C1y C    20.5432  -16.1698
            10  C1y C    25.3313  -13.3973
            11  O1a O    20.6831  -13.6009
            12  N1b N    26.7873  -15.8135
            13  O2x O    19.3287  -15.4766
            14  C1y C    20.5432  -17.5687
            15  O2a O    26.5331  -12.7106
            16  C5a C    27.3408  -17.0407
            17  C1y C    18.1332  -16.1698
            18  C1y C    19.3287  -18.2744
            19  O1a O    21.7451  -18.2554
            20  R   R    27.7985  -13.4738
            21  C1a C    28.7842  -17.2951
            22  O5a O    26.5014  -18.1408
            23  C1y C    18.1332  -17.5687
            24  C1b C    16.9315  -15.4766
            25  O1a O    19.3287  -19.6607
            26  O1a O    16.9315  -18.2554
            27  O1a O    15.7360  -16.1698
BOND        28
            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    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1 #Up
            25   23  26 1 #Up
            26   24  27 1
            27    7  10 1
            28   18  23 1


entry: C00695
formula: C24H40O5
name:
--- 
- 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate
- Cholate
- 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
- Cholic acid

kcf:
ATOM        29
            1   C1y C    21.5653  -17.8695
            2   C1y C    22.7568  -17.1861
            3   C1y C    20.3796  -17.1802
            4   C1y C    21.5477  -19.2480
            5   C1z C    22.7745  -15.8368
            6   C1x C    25.0992  -17.2153
            7   C1z C    19.1762  -17.8520
            8   C1x C    20.3970  -15.8076
            9   C1x C    20.3619  -19.9315
            10  O1a O    22.7394  -20.1064
            11  C1y C    23.9543  -15.1768
            12  C1y C    21.5828  -15.1067
            13  C1a C    23.0719  -14.4699
            14  C1x C    25.1109  -15.8661
            15  C1y C    19.1704  -19.2130
            16  C1x C    18.0021  -17.1685
            17  C1a C    19.1996  -16.4735
            18  C1c C    23.9719  -13.8099
            19  O1a O    20.1128  -14.5098
            20  C1x C    17.9787  -19.9022
            21  C1x C    16.7989  -17.8404
            22  C1b C    25.1634  -13.1381
            23  C1a C    23.0719  -12.7590
            24  C1y C    16.7813  -19.2306
            25  C1b C    26.3434  -13.8391
            26  O1a O    15.8464  -20.1064
            27  C6a C    27.5409  -13.1732
            28  O6a O    28.7150  -13.8741
            29  O6a O    27.4826  -11.9406
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1


entry: C00696
name: --- - (5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate - Prostaglandin D2
formula: C20H32O5
kcf:
ATOM        25
            1   C1y C    -2.1621    0.3724
            2   C1y C    -2.1931   -0.4586
            3   C1y C    -2.9379    0.6586
            4   C1b C    -1.4655    1.0448
            5   C5x C    -2.9966   -0.6793
            6   C2b C    -1.4793   -0.8690
            7   C1x C    -3.4552    0.0103
            8   O1a O    -3.1655    1.4655
            9   C2b C    -0.7276    0.6828
            10  O5x O    -3.2897   -1.4655
            11  C2b C    -0.7655   -0.4517
            12  C2b C     0.0966    0.6828
            13  C1c C    -0.0483   -0.8552
            14  C1b C     0.8103    1.1000
            15  C1b C     0.6655   -0.4414
            16  O1a O    -0.0517   -1.6931
            17  C1b C     1.5276    0.6862
            18  C1b C     1.3862   -0.8517
            19  C1b C     2.2379    1.1069
            20  C1b C     2.0966   -0.4379
            21  C6a C     2.9552    0.6931
            22  C1b C     2.8103   -0.8483
            23  O6a O     3.6690    1.1138
            24  O6a O     2.9621   -0.1310
            25  C1a C     3.5276   -0.4345
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: C00697
name: --- - Nitrogen - N2
formula: N2
kcf:
ATOM        2
            1   N3a N    24.3600  -17.0100
            2   N3a N    25.7600  -17.0100
BOND        1
            1     1   2 3


entry: C00700
name: --- - XTP
formula: C10H15N4O15P3
kcf:
ATOM        32
            1   N4y N    28.6549  -15.7558
            2   C8y C    27.3471  -15.3428
            3   C1y C    27.4973  -18.0397
            4   C8x C    29.4558  -14.6609
            5   C8y C    27.3471  -13.9662
            6   N4x N    26.1582  -16.0374
            7   O2x O    26.3897  -17.2450
            8   C1y C    27.0780  -19.3413
            9   N5x N    28.6610  -13.5407
            10  C8y C    26.1582  -13.2841
            11  C8y C    24.9756  -15.3428
            12  C1y C    25.2948  -18.0397
            13  C1y C    25.7078  -19.3413
            14  O1a O    27.8790  -20.4426
            15  N4x N    24.9756  -13.9662
            16  O5x O    26.1520  -12.2064
            17  O5x O    23.8630  -15.9485
            18  C1b C    24.0057  -17.6141
            19  O1a O    24.9068  -20.4362
            20  O2b O    22.9920  -18.5214
            21  P1b P    21.6280  -18.5153
            22  O2c O    20.2640  -18.5153
            23  O1c O    21.6280  -17.1574
            24  O3b O    21.6280  -19.8793
            25  P1b P    18.8997  -18.5153
            26  O2c O    17.5357  -18.5153
            27  O1c O    18.8997  -17.1574
            28  O3b O    18.8936  -19.8793
            29  P1b P    16.1778  -18.5153
            30  O1c O    14.8138  -18.5153
            31  O1c O    16.1778  -17.1574
            32  O3b O    16.1778  -19.8793
BOND        34
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 2
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32    5   9 1
            33   11  15 1
            34   12  13 1


entry: C00704
name: --- - O2.- - Superoxide anion - O2-
formula: O2
kcf:
ATOM        2
            1   O0  O    -0.4138   -0.0034
            2   O0  O     0.4138    0.0034
BOND        1
            1     1   2 2


entry: C00705
name: --- - dCDP - 2'-Deoxycytidine diphosphate - 2'-Deoxycytidine 5'-diphosphate
formula: C9H15N3O10P2
kcf:
ATOM        24
            1   N4y N     2.1414    0.3517
            2   C1y C     1.3483    0.0931
            3   C8y C     2.7621   -0.2000
            4   C8x C     2.3138    1.1621
            5   O2x O     0.7034    0.5655
            6   C1x C     1.1069   -0.7172
            7   N5x N     3.5517    0.0621
            8   O5x O     2.5966   -1.0069
            9   C8x C     3.0966    1.4241
            10  C1y C     0.0310    0.0724
            11  C1y C     0.2759   -0.7172
            12  C8y C     3.7207    0.8724
            13  C1b C    -0.7586    0.3276
            14  O1a O    -0.2138   -1.3793
            15  N1a N     4.5069    1.1276
            16  O2b O    -1.3690   -0.2276
            17  P1b P    -2.1931   -0.2276
            18  O2c O    -3.0172   -0.2276
            19  O1c O    -2.1966   -1.0517
            20  O3b O    -2.1966    0.5966
            21  P1b P    -3.8448   -0.2241
            22  O1c O    -3.8483   -1.0483
            23  O1c O    -4.6690   -0.2241
            24  O3b O    -3.8483    0.6000
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 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1 #Up
            13   11  14 1 #Down
            14   12  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24    9  12 1
            25   10  11 1


entry: C00706
name: --- - Amine
formula: NH2R
kcf:
ATOM        2
            1   N1a N    22.7358  -15.8371
            2   R   R    21.5042  -16.5029
BOND        1
            1     1   2 1


entry: C00707
name: --- - Xylan
formula: (C5H7O4R)n. (C5H8O4)n
kcf:
ATOM        23
            1   C1y C    -2.2379    0.1690
            2   C1y C    -1.5414    0.5759
            3   C1x C    -2.9345    0.5759
            4   O2a O    -2.2414   -0.6379
            5   C1y C    -1.5414    1.3862
            6   O1a O    -0.8448    0.1793
            7   C1x C    -2.9345    1.3862
            8   Z   *    -4.4034    0.2345
            9   R   R    -2.9931   -1.3414
            10  O2x O    -2.2379    1.7897
            11  O1a O    -0.8483    1.7897
            12  Z   *     0.6897    1.7931
            13  C1y C     2.4621   -0.3517
            14  C1y C     2.4621   -1.1828
            15  O2x O     1.7379    0.0552
            16  O1a O     3.1724    0.0552
            17  C1y C     1.7379   -1.6035
            18  O1a O     3.1759   -1.5931
            19  C1x C     1.0345   -0.3517
            20  Z   *     4.7828    0.1034
            21  C1x C     1.0345   -1.1828
            22  O1a O     1.7379   -2.4241
            23  Z   *    -0.4690   -1.5310
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     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11   11  12 1
            12   13  14 1
            13   13  15 1
            14   13  16 1 #Up
            15   14  17 1
            16   14  18 1 #Down
            17   15  19 1
            18   16  20 1
            19   17  21 1
            20   17  22 1 #Up
            21   21  23 1
            22    7  10 1
            23   19  21 1


entry: C00709
name: --- - Ketone
formula: COR2
kcf:
ATOM        4
            1   C5a C     0.0000    0.0000
            2   O5a O    -0.7103    0.4138
            3   R   R     0.7138    0.4138
            4   R   R     0.0000   -0.8276
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1


entry: C00711
name: --- - Malate - Malic acid - 2-Hydroxybutanedioic acid
formula: C4H6O5
kcf:
ATOM        9
            1   O6a O    22.6562  -18.7094
            2   C6a C    23.8686  -19.4095
            3   C1c C    25.0812  -18.7094
            4   C1b C    26.2936  -19.4095
            5   C6a C    27.5061  -18.7094
            6   O6a O    28.7187  -19.4095
            7   O6a O    23.8686  -20.8095
            8   O6a O    27.5061  -17.3096
            9   O1a O    25.0812  -17.3097
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     3   9 1


entry: C00712
name: --- - (9Z)-Octadecenoic acid - (Z)-Octadec-9-enoic acid - Oleate - Oleic acid
formula: C18H34O2
kcf:
ATOM        20
            1   C1b C    22.2641  -16.8018
            2   C1b C    23.4586  -17.4966
            3   C1b C    21.0694  -17.4966
            4   C2b C    24.6591  -16.8018
            5   C6a C    19.8688  -16.8018
            6   C2b C    26.0427  -16.8018
            7   O6a O    18.6804  -17.4966
            8   C1b C    27.2373  -17.4966
            9   C1b C    28.4318  -16.8018
            10  C1b C    29.6323  -17.4966
            11  C1a C    31.0280  -16.8018
            12  O6a O    19.8660  -15.4103
            13  C1b C    22.2641  -16.8018
            14  C1b C    21.0694  -17.4966
            15  C1b C    22.2641  -16.8018
            16  C1b C    21.0694  -17.4966
            17  C1b C    28.4318  -16.8018
            18  C1b C    29.6323  -17.4966
            19  C1b C    28.4318  -16.8018
            20  C1b C    29.6323  -17.4966
BOND        19
            1     2   4 1
            2     4   6 2
            3     5   7 1
            4     6   8 1
            5     5  12 2
            6     1   2 1
            7     1   3 1
            8     3  13 1
            9    13  14 1
            10   14  15 1
            11   15  16 1
            12   16   5 1
            13    8   9 1
            14    9  10 1
            15   10  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  11 1


entry: C00713
name: --- - Panose
formula: C18H32O16
kcf:
ATOM        34
            1   C1y C    27.8960  -14.4025
            2   C1y C    27.8960  -13.0890
            3   O2a O    26.0741  -15.4377
            4   C1y C    29.0401  -15.0624
            5   O2x O    29.0401  -12.4294
            6   C1b C    26.7703  -12.4294
            7   C1y C    23.9348  -16.6118
            8   C1y C    30.1841  -14.4025
            9   O1a O    29.0401  -16.3819
            10  C1y C    30.1841  -13.0890
            11  O1a O    25.6261  -13.0831
            12  O2x O    22.7909  -15.9581
            13  C1y C    23.9348  -17.9253
            14  O1a O    31.3280  -15.0624
            15  O1a O    31.3280  -12.4294
            16  C1y C    21.6467  -16.6118
            17  C1y C    22.7909  -18.5911
            18  O1a O    25.0788  -18.5911
            19  C1b C    19.9996  -15.9557
            20  C1y C    21.6467  -17.9253
            21  O1a O    22.7909  -19.9047
            22  O2a O    19.4307  -14.8871
            23  O1a O    20.5910  -18.6611
            24  C1y C    17.3181  -15.8071
            25  O2x O    16.1682  -15.1534
            26  C1y C    17.3181  -17.1206
            27  C1y C    15.0241  -15.8071
            28  C1y C    16.1682  -17.7864
            29  O1a O    18.3861  -17.7164
            30  C1y C    15.0241  -17.1206
            31  C1b C    13.8982  -15.1534
            32  O1a O    16.1682  -19.0999
            33  O1a O    13.8982  -17.7864
            34  O1a O    12.8934  -16.0009
BOND        36
            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 #Either
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  16 1 #Up
            19   16  20 1
            20   17  21 1 #Up
            21   19  22 1
            22   20  23 1 #Down
            23   24  22 1 #Down
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1
            30   27  31 1 #Up
            31   28  32 1 #Up
            32   30  33 1 #Down
            33   31  34 1
            34    8  10 1
            35   17  20 1
            36   28  30 1


entry: C00714
name: --- - Pectin - Poly(1,4-alpha-D-galacturonide)
formula: (C26H36O23)n
kcf:
ATOM        51
            1   C1y C    27.1726  -19.8072
            2   C1y C    27.1726  -18.6560
            3   O2a O    24.9794  -20.9514
            4   C1y C    28.1670  -20.3862
            5   O2x O    28.1670  -18.0840
            6   C7a C    26.1714  -18.0840
            7   C1y C    22.5218  -20.0728
            8   C1y C    29.1614  -19.8072
            9   O1a O    28.1670  -21.5305
            10  C1y C    29.1614  -18.6560
            11  O7a O    26.2001  -16.9262
            12  O7a O    25.1768  -18.6560
            13  O2x O    21.5137  -20.6448
            14  C1y C    22.5218  -18.9217
            15  O1a O    30.0468  -20.5904
            16  O2a O    31.2212  -17.8796
            17  C1y C    20.5124  -20.0728
            18  C1y C    21.5137  -18.3428
            19  O1a O    23.5162  -18.3428
            20  C1y C    33.2700  -18.6015
            21  C1y C    20.5124  -18.9217
            22  C6a C    19.5318  -20.6448
            23  O1a O    21.5137  -17.1916
            24  C1y C    33.2700  -19.7594
            25  C1y C    34.2712  -18.0295
            26  O2a O    18.4419  -17.9681
            27  O6a O    18.6532  -19.7722
            28  O2x O    34.2712  -20.3383
            29  C6a C    32.2757  -20.3383
            30  C1y C    35.2589  -18.6152
            31  O1a O    34.2712  -16.8920
            32  C1y C    16.3916  -18.9829
            33  C1x C    35.2589  -19.7594
            34  O6a O    31.3901  -19.4656
            35  O1a O    36.2602  -18.0295
            36  O2x O    15.3834  -18.4040
            37  C1y C    16.3916  -20.1340
            38  Z   *    38.7006  -20.6927
            39  C1y C    14.3821  -18.9829
            40  C1y C    15.3834  -20.7131
            41  O1a O    17.4405  -20.9175
            42  C1x C    14.3821  -20.1340
            43  C7a C    13.3878  -18.4040
            44  O1a O    15.3834  -21.8505
            45  Z   *    10.4640  -21.3087
            46  O7a O    13.3878  -17.2530
            47  O7a O    12.3933  -18.9829
            48  C1a C    27.3344  -16.3087
            49  O6a O    32.2757  -21.6466
            50  O6a O    19.5318  -21.9531
            51  C1a C    14.4991  -16.6118
BOND        54
            1     1   2 1
            2     1   3 1 #Up
            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    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   10  16 1 #Down
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   20  16 1 #Down
            20   17  21 1
            21   17  22 1 #Down
            22   18  23 1 #Down
            23   20  24 1
            24   20  25 1
            25   21  26 1 #Down
            26   22  27 1
            27   24  28 1
            28   24  29 1 #Down
            29   25  30 1
            30   25  31 1 #Down
            31   32  26 1 #Down
            32   28  33 1
            33   29  34 1
            34   30  35 1 #Up
            35   32  36 1
            36   32  37 1
            37   33  38 1
            38   36  39 1
            39   37  40 1
            40   37  41 1 #Down
            41   39  42 1
            42   39  43 1 #Up
            43   40  44 1 #Up
            44   42  45 1
            45   43  46 1
            46   43  47 2
            47    8  10 1
            48   18  21 1
            49   30  33 1
            50   40  42 1
            51   11  48 1
            52   29  49 2
            53   22  50 2
            54   46  51 1


entry: C00715
name: --- - Pterin - 2-Amino-4-oxopteridine - 2-Amino-4-hydroxypteridine
formula: C6H5N5O
kcf:
ATOM        12
            1   C8y C    22.7247  -16.1956
            2   C8y C    22.7247  -14.7951
            3   C8y C    21.5151  -16.9023
            4   N5x N    23.9533  -16.8960
            5   N5x N    21.5151  -14.1013
            6   N5x N    23.9406  -14.0821
            7   N4x N    20.3120  -16.1956
            8   O5x O    21.5088  -18.2838
            9   C8x C    25.1757  -16.1956
            10  C8y C    20.3120  -14.7951
            11  C8x C    25.1629  -14.7824
            12  N1a N    19.1151  -14.1013
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 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11   10  12 1
            12    7  10 1
            13    9  11 1


entry: C00716
name: --- - Serine - 2-Amino-3-hydroxypropionic acid - 3-Hydroxyalanine
formula: C3H7NO3
kcf:
ATOM        7
            1   C1c C    23.6195  -17.5182
            2   C6a C    22.4154  -16.8225
            3   C1b C    24.8354  -16.8225
            4   N1a N    23.6195  -18.9212
            5   O6a O    21.1994  -17.5182
            6   O6a O    22.4154  -15.4137
            7   O1a O    26.0454  -17.5182
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: C00717
name: --- - Alditol - Glycitol - Sugar alcohol
formula: C2H5O2R
kcf:
ATOM        5
            1   C1b C    28.0585  -19.1693
            2   O1a O    29.2710  -18.4693
            3   C1c C    28.0515  -20.5693
            4   R   R    28.0444  -21.9693
            5   O1a O    29.4515  -20.5693
BOND        4
            1     1   3 1
            2     1   2 1
            3     3   4 1
            4     3   5 1


entry: C00718
formula: (C6H10O5)n
name:
--- 
- Amylose
- Amylose chain
- (1,4-alpha-D-Glucosyl)n
- (1,4-alpha-D-Glucosyl)n+1
- (1,4-alpha-D-Glucosyl)n-1
- 4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose
- 1,4-alpha-D-Glucan

kcf:
ATOM        13
            1   C1y C    26.4600  -14.7000
            2   C1x C    26.4600  -16.1000
            3   C1y C    27.6724  -16.8000
            4   C1y C    28.8849  -16.1000
            5   C1y C    28.8849  -14.7000
            6   O2x O    27.6724  -14.0000
            7   C1b C    25.2476  -14.0000
            8   O1a O    30.1160  -13.9890
            9   O1a O    27.6724  -18.1998
            10  O1a O    30.1160  -16.8110
            11  Z   *    21.3276  -18.0600
            12  O1a O    24.0521  -14.6904
            13  Z   *    32.9312  -15.5247
BOND        13
            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     1   7 1 #Up
            8     5   8 1 #Down
            9     3   9 1 #Up
            10    4  10 1 #Down
            11    2  11 1 #Down
            12    7  12 1
            13    8  13 1


entry: C00719
formula: C5H11NO2
name:
--- 
- Betaine
- Trimethylaminoacetate
- Glycine betaine
- N,N,N-Trimethylglycine
- Trimethylammonioacetate

kcf:
ATOM        8
            1   N1d N    25.9158  -16.0186 #+
            2   C1b C    27.1247  -16.7218
            3   C1a C    24.7013  -16.7218
            4   C1a C    25.9158  -14.6182
            5   C6a C    28.3392  -16.0186
            6   O6a O    28.3392  -14.6182
            7   O0  O    29.5478  -16.7218 #-
            8   C1a C    24.6962  -15.3153
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 2
            6     5   7 1
            7     1   8 1


entry: C00720
name: --- - RBr
formula: BrR
kcf:
ATOM        2
            1   X   Br   22.6830  -15.7540
            2   R   R    21.3470  -16.7260
BOND        1
            1     1   2 1


entry: C00721
name: --- - Dextrin
formula: (C12H20O10)n
kcf:
ATOM        24
            1   C1y C    29.5295  -14.2393
            2   C1y C    29.5295  -12.8936
            3   O2a O    28.3681  -14.9039
            4   C1y C    30.6908  -14.9317
            5   O2x O    30.6908  -12.2236
            6   C1b C    28.3736  -12.2236
            7   C1y C    27.2179  -15.5795
            8   C1y C    31.8578  -14.2393
            9   O1a O    30.6908  -16.2662
            10  C1y C    31.8578  -12.8936
            11  O1a O    28.3736  -10.8891
            12  O2x O    26.0453  -14.9094
            13  C1y C    27.2179  -16.9362
            14  O1a O    33.0193  -14.9094
            15  O1a O    33.0136  -12.2179
            16  C1y C    24.8783  -15.5795
            17  C1y C    26.0453  -17.6120
            18  O1a O    28.3681  -17.5950
            19  Z   *    35.1579  -12.2180
            20  C1x C    24.8783  -16.9362
            21  C1b C    23.7281  -14.9094
            22  O1a O    26.0396  -18.9520
            23  Z   *    21.3481  -18.7150
            24  O1a O    23.7281  -13.5749
BOND        25
            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    8  10 1
            25   17  20 1


entry: C00722
name: --- - Epoxide - Oxirane - Alkene oxide - Olefin oxide
formula: C2H2OR2
kcf:
ATOM        5
            1   C1y C    -0.5172   -0.0793
            2   C1y C     0.5276   -0.0793
            3   O2x O    -0.0207    0.8138
            4   R   R    -0.9552   -0.3345
            5   R   R     0.9690   -0.3241
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   3 1


entry: C00725
formula: C8H14O2S2
name:
--- 
- Lipoate
- Lipoic acid
- alpha-Lipoic acid
- Thioctic acid
- 1,2-Dithiolane-3R-pentanoic acid

kcf:
ATOM        12
            1   C1y C    22.6830  -18.2400
            2   C1x C    21.5502  -17.5771
            3   S3x S    22.6830  -19.5533
            4   C1b C    23.8215  -17.5892
            5   C1x C    20.4236  -18.2400
            6   S3x S    20.4236  -19.5533
            7   C1b C    24.9543  -18.2459
            8   C1b C    26.0868  -17.5953
            9   C1b C    27.2256  -18.2520
            10  C6a C    28.3581  -17.6012
            11  O6a O    29.4908  -18.2639
            12  O6a O    28.3581  -16.2879
BOND        12
            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     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    5   6 1


entry: C00726
name: --- - Nitrile - R-CN
formula: CNR
kcf:
ATOM        3
            1   C3b C     0.0000    0.0000
            2   N3a N     0.6483    0.3759
            3   R   R    -0.6483   -0.3759
BOND        2
            1     1   2 3
            2     1   3 1


entry: C00727
formula: C7H8O2
name:
--- 
- Orcinol
- 5-Methyl-1,3-benzenediol
- 5-Methylresorcinol
- 3,5-Toluenediol
- 3,5-Dihydroxytoluene

kcf:
ATOM        9
            1   C8y C    20.9105  -17.5739
            2   C8x C    20.9105  -16.1661
            3   C8x C    22.1137  -18.2844
            4   C1a C    19.7008  -18.2651
            5   C8y C    22.1137  -15.4684
            6   C8y C    23.3360  -17.5739
            7   C8x C    23.3360  -16.1661
            8   O1a O    22.1137  -14.0796
            9   O1a O    24.5455  -18.2651
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6   7 2


entry: C00728
name: --- - Poly(A) - Polyadenylic acid
formula: C20H25N10O10P(C10H12N5O6P)n
kcf:
ATOM        63
            1   N4y N     1.3621    0.5586
            2   C1y C     0.9172   -0.6172
            3   C8y C     0.6966    0.7793
            4   C8x C     1.7655    1.1276
            5   C1y C     0.7034   -1.2724
            6   O2x O     0.3345   -0.1966
            7   C8y C     0.7000    1.4793
            8   N5x N     0.0828    0.4241
            9   N5x N     1.3655    1.6862
            10  C1y C    -0.0103   -1.2724
            11  O1a O     1.1138   -1.8345
            12  C1y C    -0.2310   -0.6069
            13  C8y C     0.0897    1.8345
            14  C8x C    -0.5345    0.7931
            15  O2b O    -0.1379   -1.9931
            16  C1b C    -0.5000   -0.4276
            17  N5x N    -0.5276    1.4862
            18  N1a N     0.0931    2.5345
            19  P1b P    -0.1448   -3.0345
            20  O2b O    -2.2931   -0.4586
            21  O2b O     0.5552   -3.0345
            22  O1c O    -0.8414   -3.0345
            23  O3b O    -0.1276   -3.9793
            24  P1b P    -2.9621   -0.4586
            25  C1b C     1.8207   -3.0345
            26  O2b O    -2.9690    0.7793
            27  O1c O    -3.6621   -0.4586
            28  O3b O    -2.9517   -1.3069
            29  C1y C     2.4862   -3.2414
            30  C1y C    -2.9724    1.7379
            31  O2x O     3.0552   -2.8345
            32  C1y C     2.7103   -3.9034
            33  C1y C    -2.2621    1.7379
            34  C1y C    -3.1966    2.4069
            35  C1y C     3.6345   -3.2552
            36  C1y C     3.4207   -3.9034
            37  O1a O     2.7069   -4.5828
            38  C1y C    -2.0483    2.3966
            39  O1a O    -1.8483    1.1759
            40  O2x O    -2.6276    2.8138
            41  C1b C    -3.8621    2.6172
            42  N4y N     4.0759   -2.0828
            43  O1a O     3.8414   -4.4690
            44  N4y N    -1.6000    3.5690
            45  O1a O    -4.5621    2.6172
            46  C8y C     3.4138   -1.8621
            47  C8x C     4.5966   -1.4207
            48  C8y C    -2.2690    3.7862
            49  C8x C    -1.1966    4.1310
            50  C8y C     3.4172   -1.1621
            51  N5x N     2.7966   -2.2103
            52  N5x N     4.0793   -0.9517
            53  C8y C    -2.2690    4.4862
            54  N5x N    -2.8828    3.4345
            55  N5x N    -1.6000    4.6931
            56  C8y C     2.8034   -0.8000
            57  C8x C     2.1862   -1.8517
            58  C8y C    -2.8759    4.8414
            59  C8x C    -3.4724    3.7724
            60  N5x N     2.1931   -1.1517
            61  N1a N     2.8138   -0.1000
            62  N5x N    -3.4862    4.4931
            63  N1a N    -2.8724    5.5448
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: C00729
name: --- - Tropine - 3alpha-Tropanol
formula: C8H15NO
kcf:
ATOM        10
            1   C1y C     4.4018  -11.5612
            2   N1y N     3.6639  -11.2509
            3   C1x C     5.5811  -11.5543
            4   C1x C     3.7501  -12.2060
            5   C1y C     4.3984  -12.3060
            6   C1y C     6.1363  -12.6819
            7   C1x C     3.7501  -12.6853
            8   C1x C     5.4880  -12.3060
            9   O1a O     6.1260  -13.5888
            10  C1a C     3.6583  -10.4250
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1 #Down
            9     5   7 1
            10    6   8 1
            11    2  10 1


entry: C00732
name: --- - Ubenimex
formula: C16H24N2O4
kcf:
ATOM        22
            1   C8y C    21.0218  -17.3362
            2   C1b C    22.2127  -18.0230
            3   C8x C    19.8246  -18.0419
            4   C8x C    21.0218  -15.9563
            5   C1c C    23.3973  -17.3362
            6   C8x C    18.6336  -17.3362
            7   C8x C    19.8246  -15.2695
            8   C1c C    24.5881  -18.0166
            9   N1a N    23.3469  -15.9998
            10  C8x C    18.6336  -15.9563
            11  C5a C    25.7728  -17.3300
            12  N1b N    27.6188  -17.9915
            13  O5a O    25.7664  -16.0262
            14  C1c C    28.8854  -17.3300
            15  C1b C    30.0700  -18.0166
            16  C6a C    28.9107  -15.9626
            17  C1c C    30.0762  -19.3840
            18  O6a O    27.7261  -15.2822
            19  O6a O    30.0952  -15.2758
            20  C1a C    31.2608  -20.0709
            21  C1a C    28.8917  -20.0709
            22  O1a O    24.5922  -19.4331
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    7  10 2
            11   11  12 1
            12   11  13 2
            13   14  12 1 #Up
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21    8  11 1
            22    8  22 1 #Up


entry: C00734
name: --- - Chitosan - beta-1,4-Poly-D-glucosamine
formula: C12H24N2O9(C6H11NO4)n
kcf:
ATOM        34
            1   C1y C    -0.5931   -0.5690
            2   C1y C    -0.5931    0.2552
            3   O2a O    -1.8931   -0.7241
            4   C1y C     0.1241   -0.9862
            5   O2x O     0.1241    0.6690
            6   C1b C    -1.3000    0.6690
            7   C1y C    -2.7483   -0.8241
            8   C1y C     0.8448   -0.5690
            9   O1a O     0.1241   -1.8069
            10  C1y C     0.8448    0.2552
            11  O1a O    -2.0138    0.2586
            12  O2x O    -3.4690   -0.4138
            13  C1y C    -2.7483   -1.6483
            14  N1a N     1.5586   -0.9862
            15  O2a O     1.8035    0.5621
            16  C1y C    -4.1862   -0.8241
            17  C1y C    -3.4690   -2.0655
            18  N1a N    -2.0345   -2.0655
            19  C1y C     2.9655    1.2793
            20  C1y C    -4.1862   -1.6483
            21  C1b C    -4.8897   -0.4138
            22  O1a O    -3.4690   -2.8862
            23  C1y C     2.9655    2.1000
            24  C1y C     3.6793    0.8586
            25  O1a O    -4.8897   -2.0655
            26  O1a O    -5.5241   -0.9483
            27  O2x O     3.6793    2.5069
            28  C1b C     2.2621    2.5069
            29  C1y C     4.4000    1.2793
            30  O1a O     3.6793    0.0345
            31  C1y C     4.4000    2.1000
            32  O1a O     1.6069    2.1517
            33  N1a N     5.1138    0.8586
            34  O1a O     5.1138    2.5069
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   27  31 1
            31   28  32 1
            32   29  33 1 #Down
            33   31  34 1 #Up
            34    8  10 1
            35   17  20 1
            36   29  31 1


entry: C00735
formula: C21H30O5
name:
--- 
- Cortisol
- Hydrocortisone
- 11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione
- Kendall's compound F
- Reichstein's substance M

kcf:
ATOM        26
            1   C1x C    25.8300  -17.7800
            2   C5x C    25.8300  -19.1800
            3   C2x C    27.0200  -19.8800
            4   C2y C    28.2800  -19.1800
            5   C1z C    28.2800  -17.7800
            6   C1x C    27.0200  -17.0800
            7   C1x C    29.4700  -19.8800
            8   C1x C    30.6600  -19.1800
            9   C1y C    30.6600  -17.7800
            10  C1y C    29.4700  -17.0800
            11  C1y C    31.9200  -17.0800
            12  C1z C    31.9200  -15.6800
            13  C1x C    30.6600  -14.9800
            14  C1y C    29.4700  -15.6800
            15  C1x C    33.2500  -17.5000
            16  C1x C    34.0200  -16.3800
            17  C1z C    33.2500  -15.2600
            18  O5x O    24.6400  -19.8800
            19  C1a C    28.2800  -16.3800
            20  O1a O    28.2800  -14.9800
            21  C1a C    31.9200  -14.2800
            22  C5a C    33.2500  -13.5100
            23  C1b C    34.4400  -12.8100
            24  O5a O    32.0600  -12.8100
            25  O1a O    35.6300  -13.5100
            26  O1a O    34.5800  -14.9100
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     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 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   17  22 1 #Up
            29   17  26 1 #Down


entry: C00736
name: --- - Cysteine - 2-Amino-3-mercaptopropionic acid
formula: C3H7NO2S
kcf:
ATOM        7
            1   C1c C    24.5158  -15.4381
            2   C6a C    23.3475  -14.6905
            3   C1b C    25.7307  -14.7371
            4   N1a N    24.4926  -16.8400
            5   O6a O    22.1326  -15.3446
            6   O6a O    23.3475  -13.2886
            7   S1a S    26.9456  -15.4849
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: C00737
name: --- - D-Aldose - D-Aldose1 - D-Aldose2
formula: CHOR
kcf:
ATOM        3
            1   C4a C    22.1200  -15.8397
            2   O4a O    23.3312  -16.5419
            3   R   R    20.9088  -16.5419
BOND        2
            1     1   2 2
            2     1   3 1


entry: C00738
name: --- - D-Hexose
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C    21.5600  -14.8021
            2   C1y C    21.5600  -16.2119
            3   O2x O    22.7647  -14.1035
            4   C1b C    20.3554  -14.1035
            5   C1y C    22.7647  -16.9232
            6   O1a O    20.3489  -16.8976
            7   C1y C    23.9887  -14.8021
            8   O1a O    19.1441  -14.8021
            9   C1y C    23.9887  -16.2119
            10  O1a O    22.7647  -18.3137
            11  O1a O    25.1934  -14.0972
            12  O1a O    25.1999  -16.9039
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     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12    7   9 1


entry: C00739
name: --- - D-Lysine - D-2,6-Diaminohexanoic acid
formula: C6H14N2O2
kcf:
ATOM        10
            1   C1c C    -0.8000   -0.2000
            2   C1b C    -0.0828    0.2000
            3   C6a C    -1.4793    0.2414
            4   N1a N    -0.7759   -1.0310
            5   C1b C     0.6310   -0.2207
            6   O6a O    -2.2034   -0.1621
            7   O6a O    -1.5069    1.0690
            8   C1b C     1.3552    0.1828
            9   C1b C     2.0690   -0.2414
            10  N1a N     2.7931    0.1621
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     9  10 1


entry: C00740
name: --- - D-Serine
formula: C3H7NO3
kcf:
ATOM        7
            1   C1c C     0.0862   -0.1862
            2   C6a C    -0.5931    0.2552
            3   C1b C     0.8103    0.2172
            4   N1a N     0.1103   -1.0138
            5   O6a O    -1.3138   -0.1483
            6   O6a O    -0.6207    1.0862
            7   O1a O     1.5241   -0.2069
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C00741
name: --- - Diacetyl - Biacetyl - Dimethylglyoxal - 2,3-Butanedione
formula: C4H6O2
kcf:
ATOM        6
            1   C5a C    21.5154  -15.8226
            2   C5a C    22.7246  -16.5174
            3   C1a C    20.2994  -16.5174
            4   O5a O    21.5154  -14.4903
            5   C1a C    23.9406  -15.8226
            6   O5a O    22.7246  -18.0597
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2


entry: C00744
name: --- - Macrocin
formula: C45H75NO17
kcf:
ATOM        63
            1   C1y C     1.3276   -1.4966
            2   C1y C     1.9828   -1.8793
            3   O2a O     0.7345   -2.2414
            4   C1y C     1.3276   -0.7414
            5   C1y C     2.6414   -1.4966
            6   N1c N     1.9828   -2.6345
            7   C1y C    -0.2207   -2.9828
            8   O2x O     1.9828   -0.3621
            9   C1a C     0.6759   -0.3621
            10  C1y C     2.6414   -0.7414
            11  O1a O     3.3000   -1.8793
            12  C1a C     1.3035   -3.2931
            13  C1a C     2.7586   -3.3828
            14  C1x C    -0.2207   -3.7379
            15  O2x O    -0.8862   -2.6069
            16  O2a O     3.7897    0.4034
            17  C1z C    -0.8862   -4.1207
            18  C1y C    -1.5414   -2.9828
            19  C1y C     2.6138    1.8759
            20  C1y C    -1.5414   -3.7379
            21  C1a C    -0.3310   -4.7172
            22  O1a O    -1.3897   -4.7793
            23  C1a C    -2.1897   -2.6069
            24  C1y C     2.6069    2.6483
            25  C1y C     1.9448    1.4793
            26  O1a O    -2.1897   -4.1207
            27  C1x C     1.9345    3.0241
            28  C1b C     3.2621    3.0310
            29  C1y C     1.9483    0.7000
            30  C1a C     1.3414    1.9241
            31  C1y C     1.9345    3.7931
            32  C4a C     3.9207    2.6586
            33  C1x C     1.2724    0.3103
            34  O1a O     2.6069    0.3241
            35  C5x C     1.2690    4.1655
            36  C1a C     2.5897    4.1690
            37  O4a O     4.5724    3.0414
            38  C7x C     0.6034    0.7241
            39  C2x C     0.6138    3.7931
            40  O5x O     1.2690    4.9276
            41  O7x O    -0.0690    0.3345
            42  O7x O     0.5966    1.4862
            43  C2x C     0.6138    3.0241
            44  C1y C    -0.7241    0.7345
            45  C2y C    -0.0552    2.6483
            46  C1y C    -0.7345    1.4966
            47  C1b C    -1.4000    0.3448
            48  C2x C    -0.0655    1.8862
            49  C1a C    -0.7103    3.0241
            50  C1b C    -1.3931    1.8793
            51  C1a C    -1.4034   -0.4138
            52  O2a O    -2.2931    1.2138
            53  C1y C    -3.3621    0.3828
            54  C1y C    -3.3621   -0.3724
            55  O2x O    -4.0172    0.7621
            56  C1y C    -4.0172   -0.7552
            57  O2a O    -2.7000   -0.7552
            58  C1y C    -4.6759    0.3828
            59  C1y C    -4.6759   -0.3724
            60  O1a O    -4.0172   -1.5103
            61  C1a C    -2.2414   -1.5069
            62  C1a C    -5.3276    0.7621
            63  O1a O    -5.3276   -0.7552
BOND        66
            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    5  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15   10  16 1 #Up
            16   14  17 1
            17   15  18 1
            18   19  16 1 #Down
            19   17  20 1
            20   17  21 1 #Down
            21   17  22 1 #Up
            22   18  23 1 #Down
            23   19  24 1
            24   19  25 1
            25   20  26 1 #Up
            26   24  27 1
            27   24  28 1 #Down
            28   25  29 1
            29   25  30 1 #Down
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1 #Down
            36   32  37 2
            37   33  38 1
            38   35  39 1
            39   35  40 2
            40   38  41 1
            41   38  42 2
            42   39  43 2
            43   41  44 1
            44   43  45 1
            45   44  46 1
            46   44  47 1 #Down
            47   45  48 2
            48   45  49 1
            49   46  50 1 #Up
            50   47  51 1
            51   50  52 1
            52   53  52 1 #Up
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 1 #Down
            57   55  58 1
            58   56  59 1
            59   56  60 1 #Down
            60   57  61 1
            61   58  62 1 #Up
            62   59  63 1 #Down
            63    8  10 1
            64   18  20 1
            65   46  48 1
            66   58  59 1


entry: C00745
name: --- - Nicotine - (S)-3-(1-methylpyrrolidin-2-yl)pyridine
formula: C10H14N2
kcf:
ATOM        12
            1   C1y C     0.5034    0.1552
            2   C8y C    -0.2069   -0.2655
            3   N1y N     0.5793    0.9724
            4   C1x C     1.2621   -0.1724
            5   C8x C    -0.9241    0.1414
            6   C8x C    -0.2034   -1.0966
            7   C1x C     1.3862    1.1586
            8   C1a C    -0.0138    1.5586
            9   C1x C     1.8103    0.4483
            10  C8x C    -1.6414   -0.2759
            11  N5x N    -0.9138   -1.5172
            12  C8x C    -1.6345   -1.1035
BOND        13
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11   10  12 2
            12    7   9 1
            13   11  12 1


entry: C00746
name: --- - Oxytocin - Ocytocin - OT - OXT
formula: C43H66N12O12S2
kcf:
ATOM        69
            1   N1y N    23.9989  -19.7129
            2   C1y C    24.7540  -20.8497
            3   C5a C    23.1759  -18.6794
            4   C1x C    24.8511  -18.6794
            5   C5a C    24.2646  -22.0954
            6   C1x C    26.0605  -20.4868
            7   C1y C    23.3936  -17.6516
            8   O5a O    21.9071  -19.1628
            9   C1x C    26.1201  -19.1933
            10  N1b N    22.5550  -22.5922
            11  O5a O    25.1227  -23.1842
            12  N1x N    25.0267  -16.3942
            13  C1x C    22.4455  -16.3883
            14  C1c C    21.6282  -23.5527
            15  C5x C    25.9937  -15.7351
            16  S3x S    21.1144  -16.9082
            17  C5a C    20.4131  -22.9475
            18  C1b C    21.7196  -24.9060
            19  C1y C    27.0155  -14.8525
            20  O5x O    26.3075  -17.0230
            21  S3x S    19.9542  -15.2154
            22  N1b N    18.9214  -22.4465
            23  O5a O    20.0807  -24.2410
            24  C1c C    22.9347  -25.5113
            25  N1x N    26.4604  -13.4500
            26  C1b C    28.3151  -15.1791
            27  C1x C    18.9383  -14.3692
            28  C1b C    17.8144  -22.6934
            29  C1a C    23.1583  -26.8295
            30  C1a C    24.1441  -24.8697
            31  C5x C    26.0662  -11.7211
            32  C5a C    29.7823  -14.3974
            33  C1y C    19.3982  -13.1176
            34  C5a C    17.4631  -21.3635
            35  C1y C    26.9489  -10.1676
            36  O5x O    27.3539  -12.1201
            37  N1a N    29.4196  -13.1706
            38  O5a O    31.1121  -14.6880
            39  C5x C    18.6477  -11.9750
            40  N1a N    20.7455  -12.7184
            41  N1a N    18.3283  -20.3300
            42  O5a O    16.1215  -21.2606
            43  N1x N    25.3229   -9.7264
            44  C1b C    28.0435   -9.3575
            45  N1x N    19.4156  -10.5726
            46  O5x O    17.3543  -12.3075
            47  C5x C    24.6087   -8.4502
            48  C1b C    27.9827   -7.7852
            49  C1y C    19.3982   -9.1761
            50  C1y C    22.7781   -8.5836
            51  O5x O    25.2503   -7.3990
            52  C5a C    29.2281   -7.2654
            53  C1b C    18.3704   -8.2875
            54  C5x C    20.6803   -8.7289
            55  N1x N    21.7735   -9.5085
            56  C1c C    22.4689   -7.2597
            57  N1a N    29.4039   -5.9493
            58  O5a O    30.3519   -8.1059
            59  C8y C    17.2090   -8.9583
            60  O5x O    20.7221   -7.6226
            61  C1b C    21.1693   -6.8547
            62  C1a C    23.4487   -6.3407
            63  C8x C    17.2090  -10.3185
            64  C8x C    16.0361   -8.2875
            65  C1a C    20.7455   -5.5835
            66  C8x C    16.0361  -10.9893
            67  C8x C    14.8818   -8.9583
            68  C8y C    14.8876  -10.3185
            69  O1a O    13.7147  -10.9893
BOND        71
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   15  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 1
            25   19  26 1 #Up
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   24  30 1
            30   25  31 1
            31   26  32 1
            32   33  27 1 #Up
            33   28  34 1
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   32  38 2
            38   33  39 1
            39   33  40 1
            40   34  41 1
            41   34  42 2
            42   35  43 1
            43   35  44 1 #Up
            44   39  45 1
            45   39  46 2
            46   43  47 1
            47   44  48 1
            48   45  49 1
            49   50  47 1 #Up
            50   47  51 2
            51   48  52 1
            52   49  53 1 #Up
            53   49  54 1
            54   50  55 1
            55   50  56 1
            56   52  57 1
            57   52  58 2
            58   53  59 1
            59   54  60 2
            60   56  61 1
            61   56  62 1 #Down
            62   59  63 1
            63   59  64 2
            64   61  65 1
            65   63  66 2
            66   64  67 1
            67   66  68 1
            68   68  69 1
            69    6   9 1
            70   54  55 1
            71   67  68 2


entry: C00747
name: --- - Pyridine - Azabenzene
formula: C5H5N
kcf:
ATOM        6
            1   C8x C    22.1137  -17.5802
            2   C8x C    20.9141  -16.8719
            3   C8x C    23.3324  -16.8719
            4   C8x C    20.9141  -15.4681
            5   C8x C    23.3324  -15.4681
            6   N5x N    22.1137  -14.7726
BOND        6
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1


entry: C00748
name: --- - Siroheme
formula: C42H44FeN4O16
kcf:
ATOM        63
            1   C8y C    16.2350  -13.6324
            2   C1y C    15.5213  -13.2518
            3   C8x C    16.9776  -13.3581
            4   N5x N    16.1088  -14.4254
            5   C1z C    14.9380  -13.8221
            6   C1b C    15.5317  -12.4450
            7   C8y C    17.6947  -13.6600
            8   C8y C    15.3089  -14.5530
            9   C1b C    13.8945  -14.1020
            10  C1a C    14.6319  -13.0691
            11  C1b C    14.8346  -12.0362
            12  C1z C    18.3877  -13.2484
            13  N4y N    17.8665  -14.4496
            14  C8x C    14.9208  -15.2943
            15  C6a C    13.3960  -13.5230
            16  C6a C    14.8449  -11.2323
            17  C1y C    18.9959  -13.7876
            18  C1b C    18.3843  -12.4313
            19  C1a C    17.6120  -12.7832
            20  C8y C    18.6698  -14.5254
            21  C8y C    15.3089  -16.0320
            22  O6a O    14.1012  -10.7197
            23  O6a O    15.5489  -10.8350
            24  C1b C    19.8027  -13.7842
            25  C6a C    19.0890  -12.0259
            26  C8x C    18.9718  -15.2736
            27  C8y C    14.9380  -16.7602
            28  N4y N    16.1054  -16.1527
            29  C1b C    20.2012  -13.0760
            30  O6a O    19.0890  -11.2225
            31  O6a O    19.7889  -12.4278
            32  C8y C    18.6491  -16.0182
            33  C8y C    15.5179  -17.3200
            34  C1b C    14.1450  -16.8905
            35  C8y C    16.2316  -16.9526
            36  C6a C    21.0114  -13.0691
            37  C8y C    18.9994  -16.7568
            38  N5x N    17.8492  -16.1320
            39  C1b C    15.5110  -18.1303
            40  C6a C    13.8596  -17.6421
            41  C8x C    16.9776  -17.2269
            42  O6a O    21.4093  -12.3692
            43  O6a O    21.4196  -13.7738
            44  C8y C    18.4084  -17.3063
            45  C1b C    19.7785  -16.5444
            46  C8y C    17.7016  -16.9250
            47  C1b C    14.8043  -18.5350
            48  O6a O    13.0666  -17.7801
            49  O6a O    14.3711  -18.2676
            50  C1b C    18.4877  -18.1096
            51  C6a C    20.3523  -17.1070
            52  C6a C    14.8009  -19.3487
            53  C1b C    19.2254  -18.4461
            54  O6a O    21.1315  -16.8940
            55  O6a O    20.1495  -17.8939
            56  O6a O    14.1037  -19.7472
            57  O6a O    15.4937  -19.7541
            58  C6a C    19.3013  -19.2529
            59  O6a O    18.6388  -19.7162
            60  O6a O    20.0426  -19.5859
            61  Z   Fe   16.9292  -15.3292
            62  O6a O    13.6496  -12.8045
            63  O6a O    12.6480  -13.6668
BOND        68
            1     1   3 1
            2     1   4 2
            3     2   5 1
            4     2   6 1 #Down
            5     3   7 2
            6     4   8 1
            7     5   9 1 #Up
            8     5  10 1 #Down
            9     6  11 1
            10    7  12 1
            11    7  13 1
            12    8  14 2
            13    9  15 1
            14   11  16 1
            15   12  17 1
            16   12  18 1 #Up
            17   12  19 1 #Down
            18   13  20 1
            19   14  21 1
            20   16  22 1
            21   16  23 2
            22   17  24 1 #Down
            23   18  25 1
            24   20  26 2
            25   21  27 2
            26   21  28 1
            27   24  29 1
            28   25  30 1
            29   25  31 2
            30   26  32 1
            31   27  33 1
            32   27  34 1
            33   28  35 1
            34   29  36 1
            35   32  37 1
            36   32  38 2
            37   33  39 1
            38   34  40 1
            39   35  41 1
            40   36  42 1
            41   36  43 2
            42   37  44 2
            43   37  45 1
            44   38  46 1
            45   39  47 1
            46   40  48 1
            47   40  49 2
            48   44  50 1
            49   45  51 1
            50   47  52 1
            51   50  53 1
            52   51  54 1
            53   51  55 2
            54   52  56 1
            55   52  57 2
            56   53  58 1
            57   58  59 1
            58   58  60 2
            59    5   8 1
            60   17  20 1
            61   33  35 2
            62   41  46 2
            63   44  46 1
            64   13  61 1
            65   28  61 1
            66   15  62 2
            67    1   2 1
            68   15  63 1


entry: C00750
name: --- - Spermine - N,N'-Bis(3-aminopropyl)-1,4-butanediamine
formula: C10H26N4
kcf:
ATOM        14
            1   C1b C    22.8131  -15.7890
            2   C1b C    21.6818  -16.4603
            3   C1b C    23.9622  -16.5061
            4   C1b C    20.5327  -15.8132
            5   N1b N    25.4917  -15.8676
            6   N1b N    18.6998  -16.5087
            7   C1b C    26.6409  -16.5149
            8   C1b C    17.5567  -15.8615
            9   C1b C    27.7721  -15.8434
            10  C1b C    16.4256  -16.5329
            11  C1b C    28.9153  -16.4845
            12  C1b C    15.2763  -15.8918
            13  N1a N    30.0524  -15.8132
            14  N1a N    14.1453  -16.5571
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1


entry: C00751
name: --- - Squalene - Spinacene - Supraene
formula: C30H50
kcf:
ATOM        30
            1   C2c C    19.0901  -17.3170
            2   C2b C    19.0901  -18.6915
            3   C1b C    17.8969  -16.6362
            4   C1a C    19.0775  -15.7428
            5   C1b C    20.2895  -19.3786
            6   C1b C    16.7224  -17.3170
            7   C1b C    21.4888  -18.6915
            8   C2b C    16.7224  -18.6915
            9   C2c C    21.4827  -17.3045
            10  C2c C    17.8969  -19.3848
            11  C2b C    20.2832  -16.6173
            12  C1a C    21.4702  -15.9615
            13  C1a C    18.8650  -19.9283
            14  C1a C    16.7161  -20.0533
            15  C1b C    20.2707  -15.2244
            16  C1b C    21.4702  -14.5247
            17  C2b C    22.6883  -15.2119
            18  C2c C    22.6883  -16.6048
            19  C1b C    23.9003  -17.3045
            20  C1a C    22.7195  -18.2416
            21  C1b C    25.1184  -16.6173
            22  C2b C    25.1121  -15.2119
            23  C2c C    23.9003  -14.5059
            24  C1b C    23.8940  -13.1004
            25  C1a C    22.5008  -13.6750
            26  C1b C    25.1184  -12.3882
            27  C2b C    26.3491  -13.0941
            28  C2c C    26.3677  -14.4934
            29  C1a C    26.3677  -15.8753
            30  C1a C    27.5547  -13.6750
BOND        29
            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
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1


entry: C00755
formula: C8H8O3
name:
--- 
- 4-Hydroxy-3-methoxy-benzaldehyde
- Vanillin
- Vanillaldehyde
- 4-Hydroxy-3-methoxybenzaldehyde

kcf:
ATOM        11
            1   C8y C    25.4479  -19.7481
            2   C8x C    25.4479  -18.3491
            3   C8y C    24.2422  -20.4445
            4   O2a O    26.6595  -20.4445
            5   C8y C    24.2422  -17.6467
            6   C8x C    23.0249  -19.7481
            7   O1a O    24.2422  -21.8493
            8   C8x C    23.0249  -18.3491
            9   C4a C    24.2422  -16.2478
            10  O4a O    23.0306  -15.5455
            11  C1a C    27.8804  -19.7365
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 1
            9     9  10 2
            10    6   8 2
            11    4  11 1


entry: C00756
name: --- - 1-Octanol
formula: C8H18O
kcf:
ATOM        9
            1   C1b C    22.1200  -16.5496
            2   C1b C    20.9072  -15.8530
            3   C1b C    23.3328  -15.8530
            4   C1b C    19.6881  -16.5496
            5   C1b C    24.5519  -16.5496
            6   C1b C    18.4753  -15.8530
            7   C1b C    25.7647  -15.8530
            8   C1a C    17.2625  -16.5496
            9   O1a O    26.9775  -16.5496
BOND        8
            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


entry: C00757
name: --- - Berberine - Umbellatine
formula: C20H18NO4
comment: Berberine: major constituent of Coptis rhizome
kcf:
ATOM        25
            1   C8y C    23.1048  -11.2046
            2   C8y C    23.1048  -12.6055
            3   C8x C    24.3179  -13.3059
            4   C8y C    25.5311  -12.6055
            5   C8y C    25.5311  -11.2046
            6   C8x C    24.3179  -10.5042
            7   C8y C    26.7443  -13.3059
            8   N5y N    27.9574  -12.6055 #+
            9   C1x C    27.9574  -11.2046
            10  C1x C    26.7443  -10.5042
            11  C8x C    26.7443  -14.7068
            12  C8y C    27.9574  -15.4072
            13  C8y C    29.1707  -14.7068
            14  C8x C    29.1707  -13.3059
            15  C8x C    27.9574  -16.8081
            16  C8x C    29.1707  -17.5085
            17  C8y C    30.3838  -16.8081
            18  C8y C    30.3838  -15.4072
            19  O2x O    21.7724  -10.7718
            20  C1x C    20.9490  -11.9051
            21  O2x O    21.7724  -13.0384
            22  O2a O    31.6011  -14.7045
            23  C1a C    32.7993  -15.3964
            24  O2a O    31.6011  -17.5108
            25  C1a C    32.7993  -16.8189
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 2
            17   12  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   13  18 1
            22    1  19 1
            23   19  20 1
            24   20  21 1
            25    2  21 1
            26   18  22 1
            27   22  23 1
            28   17  24 1
            29   24  25 1


entry: C00758
name: --- - Bergaptol - 5-Hydroxyfuranocoumarin
formula: C11H6O4
kcf:
ATOM        15
            1   C8y C    22.6170  -16.1885
            2   C8y C    22.6170  -17.5900
            3   C8y C    21.4002  -15.5004
            4   C8x C    23.8340  -15.4812
            5   C8x C    21.4002  -18.3035
            6   O7x O    23.8403  -18.2971
            7   C8y C    20.2025  -16.1885
            8   O1a O    21.4002  -14.1114
            9   C8x C    25.0571  -16.1820
            10  C8y C    20.2025  -17.5900
            11  C8y C    25.0636  -17.5963
            12  C8x C    18.8709  -15.7680
            13  O2x O    18.8709  -18.0233
            14  O7x O    26.2676  -18.2908
            15  C8x C    18.0556  -16.8828
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 2
            15    7  10 2
            16    9  11 1
            17   13  15 1


entry: C00760
formula: (C6H10O5)n
name:
--- 
- Cellulose
- (1,4-beta-D-Glucosyl)n
- (1,4-beta-D-Glucosyl)n+1
- (1,4-beta-D-Glucosyl)n-1
- 1,4-beta-D-Glucan
- Microcrystalline cellulose

kcf:
ATOM        13
            1   C1y C    26.4600  -14.7000
            2   C1x C    26.4600  -16.1000
            3   C1y C    27.6724  -16.8000
            4   C1y C    28.8849  -16.1000
            5   C1y C    28.8849  -14.7000
            6   O2x O    27.6724  -14.0000
            7   C1b C    25.2476  -14.0000
            8   O1a O    30.1160  -13.9890
            9   O1a O    27.6724  -18.1998
            10  O1a O    30.1160  -16.8110
            11  Z   *    21.3276  -18.0600
            12  O1a O    24.0521  -14.6904
            13  Z   *    32.9312  -15.5247
BOND        13
            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     1   7 1 #Up
            8     5   8 1 #Up
            9     3   9 1 #Up
            10    4  10 1 #Down
            11    2  11 1 #Down
            12    7  12 1
            13    8  13 1


entry: C00761
name: --- - Coniferin
formula: C16H22O8
kcf:
ATOM        24
            1   C8y C    32.1650  -16.1995
            2   C8x C    32.1650  -17.6016
            3   C8x C    33.3792  -18.3026
            4   C8y C    34.5934  -17.6016
            5   C8y C    34.5934  -16.1995
            6   C8x C    33.3792  -15.4985
            7   O2a O    35.8263  -15.4875
            8   C1a C    35.8263  -14.0855
            9   O2a O    35.8263  -18.3136
            10  C2b C    30.9508  -15.4985
            11  C2b C    29.7536  -16.1899
            12  C1b C    28.5644  -15.5034
            13  C1y C    37.0405  -19.0147
            14  O2x O    37.0408  -20.4053
            15  C1y C    38.2552  -21.1061
            16  C1y C    39.4693  -20.4049
            17  C1y C    39.4690  -19.0143
            18  C1y C    38.2546  -18.3134
            19  C1b C    38.2554  -22.5088
            20  O1a O    39.4761  -23.2133
            21  O1a O    40.6736  -21.1001
            22  O1a O    40.6775  -18.3161
            23  O1a O    38.2543  -16.9006
            24  O1a O    28.5644  -14.1034
BOND        25
            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    1  10 1
            11   10  11 2
            12   11  12 1
            13   13   9 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   15  19 1 #Up
            21   19  20 1
            22   16  21 1 #Down
            23   17  22 1 #Up
            24   18  23 1 #Down
            25   12  24 1


entry: C00762
formula: C21H28O5
name:
--- 
- Cortisone
- 17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione
- Kendall's compound E
- Reichstein's substance Fa

kcf:
ATOM        26
            1   C1x C     5.6756  -16.9748
            2   C5x C     5.6756  -18.3385
            3   C2x C     6.8565  -19.0203
            4   C2y C     8.0376  -18.3385
            5   C1z C     8.0376  -16.9748
            6   C1x C     6.8565  -16.2929
            7   C1x C     9.2185  -19.0203
            8   C1x C    10.3994  -18.3385
            9   C1y C    10.3994  -16.9748
            10  C1y C     9.2185  -16.2929
            11  C1y C    11.5805  -16.2929
            12  C1z C    11.5805  -14.9293
            13  C1x C    10.3994  -14.2474
            14  C5x C     9.2185  -14.9293
            15  C1x C    13.9424  -16.2929
            16  C1x C    13.9424  -14.9293
            17  C1z C    12.7614  -14.2474
            18  C1a C     8.0376  -15.6111
            19  C1a C    11.5805  -13.5656
            20  C5a C    12.7614  -12.5429
            21  O5x O     4.4946  -19.0203
            22  O5x O     8.0395  -14.2486
            23  C1b C    13.9464  -11.8588
            24  O5a O    11.5844  -11.8633
            25  O1a O    13.9424  -13.5656
            26  O1a O    15.1128  -12.5323
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     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    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    2  21 2
            25   14  22 2
            26   20  23 1
            27   20  24 2
            28   17  25 1 #Down
            29   23  26 1


entry: C00763
name: --- - D-Proline
formula: C5H9NO2
kcf:
ATOM        8
            1   C1y C    25.4916  -18.5732
            2   C6a C    24.2827  -17.8782
            3   C1x C    27.6114  -18.5732
            4   N1x N    25.4916  -19.7936
            5   O6a O    23.0739  -18.5732
            6   O6a O    24.2827  -16.4766
            7   C1x C    27.6114  -19.7936
            8   C1x C    26.5544  -20.4068
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   8 1


entry: C00764
name: --- - D-Sorbose - D-xylo-Hexulose
formula: C6H12O6
kcf:
ATOM        12
            1   C1z C     0.2793    0.5793
            2   C1y C     0.2793   -0.2379
            3   O2x O    -0.4138    0.9931
            4   C1b C     0.9897    0.9931
            5   O1a O     1.0897    0.1276
            6   C1y C    -0.4138   -0.6414
            7   O1a O     0.9897   -0.6414
            8   C1x C    -1.1276    0.5793
            9   O1a O     1.6965    0.5793
            10  C1y C    -1.1276   -0.2379
            11  O1a O    -0.4138   -1.4586
            12  O1a O    -1.8345   -0.6414
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Up
            11   10  12 1 #Down
            12    8  10 1


entry: C00765
name: --- - Digitonin
formula: C56H92O29
kcf:
ATOM        85
            1   C1z C     2.8828    2.9241
            2   C1y C     3.4310    3.2379
            3   C1y C     2.8828    2.3000
            4   C1x C     2.3379    3.2345
            5   C1a C     2.8793    3.5379
            6   C1y C     3.9690    2.9207
            7   C1y C     3.4310    3.8690
            8   C1y C     2.3414    1.9828
            9   C1y C     3.9655    2.2966
            10  C1x C     1.8069    2.9483
            11  O2x O     4.4966    3.2345
            12  C1z C     4.5034    3.8621
            13  C1a C     3.0035    4.2966
            14  C1y C     1.8035    2.2897
            15  C1x C     2.3517    1.4517
            16  O1a O     4.4000    1.8621
            17  C1x C     4.9724    4.0138
            18  O2x O     4.9414    4.5069
            19  C1z C     1.2655    1.9793
            20  C1x C     1.8069    1.0517
            21  C1x C     5.6690    3.8034
            22  C1x C     5.4379    4.1621
            23  C1y C     1.2655    1.3586
            24  C1x C     0.7310    2.2862
            25  C1a C     1.2586    2.5897
            26  C1y C     5.9759    4.3517
            27  C1x C     0.7310    1.0483
            28  C1y C     0.2000    1.9793
            29  C1a C     6.4793    4.1345
            30  C1y C     0.2000    1.3586
            31  O1a O    -0.3276    2.2862
            32  O2a O    -0.3310    1.0586
            33  C1y C    -0.8621    0.7483
            34  O2x O    -1.4000    1.0517
            35  C1y C    -0.8621    0.1276
            36  C1y C    -1.9276    0.7483
            37  C1y C    -1.4000   -0.1862
            38  O1a O    -0.3310   -0.1724
            39  C1y C    -1.9276    0.1276
            40  C1b C    -2.4586    1.0517
            41  O1a O    -1.4000   -0.7931
            42  O2a O    -2.4621   -0.1724
            43  O1a O    -2.4586    1.6655
            44  C1y C    -2.9862   -0.4793
            45  C1y C    -2.9862   -1.1000
            46  O2x O    -3.5241   -0.1759
            47  C1y C    -3.5241   -1.4103
            48  O2a O    -2.5103   -1.6586
            49  C1y C    -4.0517   -0.4793
            50  O2a O    -3.5241   -2.0241
            51  C1y C    -4.0517   -1.1000
            52  C1y C    -1.5621   -2.1034
            53  C1b C    -4.5828   -0.1759
            54  C1y C    -4.2000   -2.5690
            55  O1a O    -4.5828   -1.4034
            56  C1y C    -1.0310   -1.7966
            57  O2x O    -1.5621   -2.7207
            58  O1a O    -4.5828    0.4379
            59  C1y C    -4.2000   -3.1897
            60  O2x O    -4.7379   -2.2655
            61  C1y C    -0.4931   -2.1034
            62  O1a O    -1.0310   -1.1828
            63  C1y C    -1.0310   -3.0276
            64  C1y C    -4.7379   -3.5034
            65  O1a O    -3.6724   -3.4931
            66  C1x C    -5.2655   -2.5690
            67  O2a O     0.2552   -1.6828
            68  C1y C    -0.4793   -2.7379
            69  C1b C    -1.0345   -3.6414
            70  C1y C    -5.2655   -3.1897
            71  O1a O    -4.7379   -4.1138
            72  C1y C     1.1172   -1.9621
            73  O1a O     0.0310   -3.0276
            74  O1a O    -1.5621   -3.9448
            75  O1a O    -5.7966   -3.4897
            76  O2x O     1.1172   -2.5793
            77  C1y C     1.6517   -1.6483
            78  C1y C     1.6483   -2.8862
            79  C1y C     2.1897   -1.9621
            80  O1a O     1.6517   -1.0414
            81  C1y C     2.1793   -2.5724
            82  C1b C     1.6414   -3.4931
            83  O1a O     2.7172   -1.6586
            84  O1a O     2.7103   -2.8862
            85  O1a O     1.1172   -3.7966
BOND        95
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    8  15 1
            15    9  16 1 #Up
            16   12  17 1
            17   12  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1
            29   27  30 1
            30   28  31 1 #Down
            31   30  32 1 #Up
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1
            39   36  40 1 #Up
            40   37  41 1 #Up
            41   39  42 1 #Up
            42   40  43 1
            43   44  42 1 #Up
            44   44  45 1
            45   44  46 1
            46   45  47 1
            47   45  48 1 #Down
            48   46  49 1
            49   47  50 1 #Up
            50   47  51 1
            51   52  48 1 #Up
            52   49  53 1 #Up
            53   54  50 1 #Up
            54   51  55 1 #Down
            55   52  56 1
            56   52  57 1
            57   53  58 1
            58   54  59 1
            59   54  60 1
            60   56  61 1
            61   56  62 1 #Down
            62   57  63 1
            63   59  64 1
            64   59  65 1 #Down
            65   60  66 1
            66   61  67 1 #Up
            67   61  68 1
            68   63  69 1 #Up
            69   64  70 1
            70   64  71 1 #Up
            71   72  67 1 #Up
            72   68  73 1 #Up
            73   69  74 1
            74   70  75 1 #Down
            75   72  76 1
            76   72  77 1
            77   76  78 1
            78   77  79 1
            79   77  80 1 #Down
            80   78  81 1
            81   78  82 1 #Up
            82   79  83 1 #Up
            83   81  84 1 #Down
            84   82  85 1
            85    6   9 1
            86   10  14 1
            87   11  12 1
            88   20  23 1
            89   22  26 1
            90   28  30 1
            91   37  39 1
            92   49  51 1
            93   63  68 1
            94   66  70 1
            95   79  81 1


entry: C00766
name: --- - Flavanone - 2,3-Dihydroflavone
formula: C15H12O2
comment: generic compound
kcf:
ATOM        17
            1   C8x C     7.7700  -25.2700
            2   C8x C     7.7700  -26.6700
            3   C8x C     8.9824  -27.3700
            4   C8y C    10.1949  -26.6700
            5   C8y C    10.1949  -25.2700
            6   C8x C     8.9824  -24.5700
            7   C5x C    11.4073  -27.3700
            8   C1x C    12.6197  -26.6700
            9   C1y C    12.6197  -25.2700
            10  O2x O    11.4073  -24.5700
            11  C8y C    13.8173  -24.5785
            12  O5x O    11.4073  -28.7700
            13  C8x C    15.0056  -25.2645
            14  C8x C    16.2180  -24.5645
            15  C8x C    16.2180  -23.1645
            16  C8x C    15.0297  -22.4785
            17  C8x C    13.8173  -23.1785
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            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    7  12 2
            14   11  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   11  17 1


entry: C00767
name: --- - Glucarate - Glucaric acid
formula: C6H10O8
kcf:
ATOM        14
            1   C1c C    22.1306  -15.4687
            2   C1c C    22.1306  -16.8713
            3   C1c C    22.1242  -14.0728
            4   O1a O    20.7281  -15.4752
            5   C1c C    22.1371  -18.2672
            6   O1a O    23.5330  -16.8648
            7   C6a C    22.1242  -12.6701
            8   O1a O    23.5267  -14.0662
            9   C6a C    22.1371  -19.6699
            10  O1a O    23.5330  -18.2672
            11  O6a O    20.9081  -11.9753
            12  O6a O    23.3336  -11.9690
            13  O6a O    23.3530  -20.3647
            14  O6a O    20.9275  -20.3710
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     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    9  14 2


entry: C00768
name: --- - Histidine - DL-Histidine - alpha-Amino-1H-imidazole-4-propionic acid
formula: C6H9N3O2
kcf:
ATOM        11
            1   C8y C    24.9301  -16.1704
            2   C1b C    23.7417  -15.4887
            3   C8x C    24.9301  -17.4169
            4   N5x N    27.0970  -16.1704
            5   C1c C    22.5476  -16.1704
            6   N4x N    26.0077  -18.0402
            7   C8x C    27.0970  -17.4169
            8   C6a C    21.3651  -15.4887
            9   O6a O    20.1709  -16.1704
            10  O6a O    21.3651  -14.1082
            11  N1a N    22.5446  -17.5700
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
            10    6   7 1
            11    5  11 1


entry: C00770
name: --- - L-Idonate
formula: C6H12O7
kcf:
ATOM        13
            1   C1c C     5.0005  -11.6875
            2   C1c C     5.0005  -12.5358
            3   C1c C     5.0005  -10.8400
            4   O1a O     4.2475  -11.6909
            5   C1c C     5.0005  -13.3834
            6   O1a O     5.8420  -12.5392
            7   C6a C     5.0005   -9.9917
            8   O1a O     5.8524  -10.8400
            9   C1b C     5.0005  -14.2358
            10  O6a O     4.2690   -9.5699
            11  O6a O     5.7399   -9.5699
            12  O1a O     4.3953  -14.6361
            13  O1a O     4.1708  -13.3792
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     7  10 1
            10    7  11 2
            11    9  12 1
            12    5  13 1


entry: C00771
name: --- - Laminarin - Laminaran
formula: C12H22O11(C6H10O5)n
kcf:
ATOM        34
            1   C1y C     0.2034   -0.8724
            2   C1y C     0.9241   -0.4517
            3   O2a O     0.2034   -1.7000
            4   C1y C    -0.5172   -0.4517
            5   C1y C     0.9241    0.3724
            6   O1a O     1.6414   -0.8724
            7   C1y C    -1.8621   -2.7828
            8   C1y C    -0.5172    0.3724
            9   O1a O    -1.2276   -0.8724
            10  O2a O     2.6655    1.6483
            11  O2x O     0.2034    0.7897
            12  O2x O    -2.5897   -2.3621
            13  C1y C    -1.8621   -3.6069
            14  C1b C    -1.2345    0.7828
            15  C1y C     2.6655    2.4793
            16  C1y C    -3.3034   -2.7828
            17  C1y C    -2.5897   -4.0207
            18  O1a O    -1.1448   -4.0207
            19  O1a O    -1.2379    1.6138
            20  C1y C     1.9552    2.8966
            21  C1y C     3.3931    2.8966
            22  C1y C    -3.3034   -3.6069
            23  C1b C    -4.0241   -2.3690
            24  O1a O    -2.5897   -4.8517
            25  C1y C     1.9552    3.7207
            26  O1a O     1.2379    2.4793
            27  C1y C     3.3931    3.7207
            28  O1a O     4.1138    2.4793
            29  O1a O    -4.0207   -4.0207
            30  O1a O    -4.0276   -1.5379
            31  O2x O     2.6655    4.1414
            32  C1b C     1.2310    4.1345
            33  O1a O     4.1138    4.1414
            34  O1a O     1.2310    4.9586
BOND        36
            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     4   9 1 #Down
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   15  10 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Up
            23   17  24 1 #Up
            24   20  25 1
            25   20  26 1 #Down
            26   21  27 1
            27   21  28 1 #Down
            28   22  29 1 #Down
            29   23  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   27  33 1 #Either
            33   32  34 1
            34    8  11 1
            35   17  22 1
            36   27  31 1


entry: C00772
name: --- - Mevaldate - Mevaldic acid
formula: C6H10O4
kcf:
ATOM        10
            1   C1z C     0.0000    0.7483
            2   C1x C    -0.7172    0.3345
            3   C1x C     0.7241    0.3345
            4   C1a C     0.7034    1.1655
            5   O1a O    -0.7207    1.1621
            6   C1y C    -0.7172   -0.5000
            7   C7x C     0.7241   -0.5000
            8   O7x O     0.0000   -0.9207
            9   O1a O    -1.4310   -0.9103
            10  O7x O     1.4379   -0.9103
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 2
            10    7   8 1


entry: C00773
name: --- - Pepstatin
formula: C34H63N5O9
kcf:
ATOM        48
            1   C1c C    -0.3000    0.0138
            2   N1b N    -0.9897   -0.2931
            3   C1c C     0.1793   -0.2931
            4   C1b C    -0.3000    0.5724
            5   C5a C    -1.5000    0.0138
            6   C1b C     0.6655    0.0138
            7   O1a O     0.1793   -0.8517
            8   C1c C     0.1793    0.8517
            9   C1c C    -1.9828   -0.2931
            10  O5a O    -1.5000    0.5724
            11  C5a C     1.1759   -0.2931
            12  C1a C     0.1793    1.4138
            13  C1a C     0.6655    0.5724
            14  N1b N    -2.6690    0.0138
            15  C1c C    -1.9828   -0.9345
            16  N1b N     1.6586    0.0138
            17  O5a O     1.1759   -0.8517
            18  C5a C    -3.1517   -0.2931
            19  C1a C    -2.4655   -1.2379
            20  C1a C    -1.5000   -1.2103
            21  C1c C     2.2966   -0.2931
            22  C1c C    -3.6310    0.0138
            23  O5a O    -3.1517   -0.8517
            24  C5a C     2.8069    0.0138
            25  C1a C     2.2966   -0.8517
            26  N1b N    -4.3207   -0.2931
            27  C1c C    -3.6310    0.7276
            28  N1b N     3.5448   -0.2931
            29  O5a O     2.8069    0.5724
            30  C5a C    -4.8345    0.0138
            31  C1a C    -3.1517    1.0069
            32  C1a C    -4.1414    1.0069
            33  C1c C     4.0552    0.0138
            34  C1b C    -5.3172   -0.2931
            35  O5a O    -4.8345    0.5724
            36  C1c C     4.5414   -0.2931
            37  C1b C     4.0552    0.5724
            38  C1c C    -5.8069    0.0138
            39  C1b C     5.0207    0.0138
            40  O1a O     4.5414   -0.8517
            41  C1c C     4.5414    0.8517
            42  C1a C    -6.2586   -0.2931
            43  C1a C    -5.8069    0.5724
            44  C6a C     5.5345   -0.2931
            45  C1a C     4.5414    1.4138
            46  C1a C     5.0207    0.5724
            47  O6a O     6.0172    0.0138
            48  O6a O     5.5345   -0.8517
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 2
            23   21  24 1
            24   21  25 1 #Down
            25   22  26 1
            26   22  27 1 #Up
            27   24  28 1
            28   24  29 2
            29   26  30 1
            30   27  31 1
            31   27  32 1
            32   28  33 1
            33   30  34 1
            34   30  35 2
            35   33  36 1
            36   33  37 1
            37   34  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   38  43 1
            43   39  44 1
            44   41  45 1
            45   41  46 1
            46   44  47 1
            47   44  48 2


entry: C00774
name: --- - Phloretin
formula: C15H14O5
kcf:
ATOM        20
            1   C8y C    20.3557  -17.2570
            2   C5a C    21.5628  -17.9504
            3   C8y C    19.1295  -17.9695
            4   C8y C    20.3557  -15.8444
            5   C1b C    22.7696  -17.2505
            6   O5a O    21.5691  -19.3499
            7   C8x C    17.9224  -17.2570
            8   O1a O    19.1229  -19.3691
            9   C8x C    19.1295  -15.1447
            10  O1a O    21.5628  -15.1447
            11  C1b C    22.7696  -15.8572
            12  C8y C    17.9224  -15.8444
            13  C8y C    23.9767  -15.1575
            14  O1a O    16.7090  -15.1447
            15  C8x C    25.1901  -15.8509
            16  C8x C    23.9767  -13.7706
            17  C8x C    26.4037  -15.1575
            18  C8x C    25.1772  -13.0581
            19  C8y C    26.3908  -13.7578
            20  O1a O    27.5977  -13.0515
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20    9  12 2
            21   18  19 2


entry: C00777
formula: C20H28O2
name:
--- 
- Retinoate
- Retinoic acid
- Vitamin A acid
- all-trans-Retinoate
- Acide retinoique (French) (DSL)
- Tretinoine (French) (EINECS)
- 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8- nonatetraenoic acid (ECL)
- (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8- nonatetraenoic acid
- beta-Retinoic acid
- AGN 100335
- all-(E)-Retinoic acid
- all-trans-beta-Retinoic acid
- all-trans-Retinoic acid
- all-trans-Tretinoin
- all-trans-Vitamin A acid
- Ro 1-5488
- trans-Retinoic acid
- Tretin M
- all-trans-Vitamin A1 acid

kcf:
ATOM        22
            1   C2y C    17.3247  -15.7429
            2   C1z C    17.3247  -17.1420
            3   C2y C    16.1099  -15.0496
            4   C2b C    18.5202  -15.0434
            5   C1x C    16.1099  -17.8480
            6   C1a C    17.8603  -18.7470
            7   C1a C    18.6474  -17.4919
            8   C1x C    14.9143  -15.7429
            9   C1a C    16.1035  -13.6632
            10  C2b C    19.7224  -15.7366
            11  C1x C    14.9143  -17.1420
            12  C2c C    20.9178  -15.0369
            13  C2b C    22.1136  -15.7302
            14  C1a C    20.9116  -13.6570
            15  C2b C    23.3093  -15.0306
            16  C2b C    24.5112  -15.7175
            17  C2c C    25.7069  -15.0244
            18  C2b C    26.9089  -15.7112
            19  C1a C    25.7005  -13.6442
            20  C6a C    28.1046  -15.0179
            21  O6a O    29.3002  -15.7112
            22  O6a O    28.0918  -13.6378
BOND        22
            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   20  22 2
            22    8  11 1


entry: C00778
name: --- - Rhodopsin - Visual purple
formula: C20H28R
comment: R=scotopsin
kcf:
ATOM        21
            1   C2y C    18.5459  -15.1378
            2   C1z C    17.3275  -14.4325
            3   C2y C    18.5459  -16.5429
            4   C2b C    19.7527  -14.4442
            5   C1x C    16.1150  -15.1378
            6   C1a C    16.1091  -13.7387
            7   C1a C    18.5343  -13.7270
            8   C1x C    17.3275  -17.2366
            9   C1a C    19.7410  -17.2366
            10  C2b C    20.9652  -15.1437
            11  C1x C    16.1150  -16.5429
            12  C2c C    22.1720  -14.4499
            13  C2b C    23.3904  -15.1554
            14  C1a C    22.1662  -13.0450
            15  C2b C    24.5972  -14.4558
            16  C2b C    25.8156  -15.1612
            17  C2c C    25.7923  -16.5603
            18  C2b C    27.0107  -17.2658
            19  C1a C    24.5855  -17.2599
            20  C2b C    26.9991  -18.6707
            21  R   R    28.2058  -19.3644
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 2
            21    8  11 1


entry: C00779
name: --- - Scytalone - 3,4-Dihydro-3,6,8-trihydoroxy-1(2H)-napthalenone
formula: C10H10O4
kcf:
ATOM        14
            1   C8y C    22.1137  -17.5587
            2   C8y C    22.1137  -16.1565
            3   C8x C    20.8961  -18.2663
            4   C1x C    23.3374  -18.2663
            5   C8y C    20.8961  -15.4681
            6   C5x C    23.3311  -15.4489
            7   C8y C    19.6979  -17.5587
            8   C1y C    24.5613  -17.5652
            9   C8x C    19.6979  -16.1565
            10  O1a O    20.8961  -14.0784
            11  C1x C    24.5548  -16.1500
            12  O5x O    23.3247  -14.0594
            13  O1a O    18.5631  -18.1771
            14  O1a O    25.8359  -18.3299
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1 #Up
            14    7   9 1
            15    8  11 1


entry: C00780
name: --- - 3-(2-Aminoethyl)-1H-indol-5-ol - Serotonin - 5-Hydroxytryptamine - Enteramine
formula: C10H12N2O
kcf:
ATOM        13
            1   C8y C     0.0966    0.1379
            2   C8y C     0.0966    0.9690
            3   C8y C     0.8897   -0.1138
            4   C8x C    -0.6207   -0.2759
            5   N4x N     0.8862    1.2172
            6   C8x C    -0.6207    1.3862
            7   C8x C     1.3690    0.5552
            8   C1b C     1.1483   -0.8966
            9   C8y C    -1.3310    0.1379
            10  C8x C    -1.3310    0.9655
            11  C1b C     0.6000   -1.5138
            12  O1a O    -2.0448   -0.2759
            13  N1a N     0.8621   -2.2966
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    9  12 1
            12   11  13 1
            13    5   7 1
            14    9  10 1


entry: C00783
name: --- - Tropinone - 3-Tropanone
formula: C8H13NO
kcf:
ATOM        10
            1   C1x C     1.0538  -11.0900
            2   C1y C     0.2358  -10.5127
            3   C1y C     0.1910  -11.0900
            4   N1y N    -0.2418   -9.9918
            5   C1x C    -0.3465  -10.8468
            6   C1x C    -0.6436  -11.4691
            7   C1x C     1.0538  -10.5127
            8   C5x C     1.6044  -11.3618
            9   O5x O     2.2208  -11.9101
            10  C1a C    -0.2500   -9.1667
BOND        11
            1     7   8 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   4 1
            7     5   6 1
            8     8   1 1
            9     8   9 2
            10    7   2 1
            11    4  10 1


entry: C00785
name: --- - Urocanate - Urocanic acid
formula: C6H6N2O2
kcf:
ATOM        10
            1   C8y C    21.0088  -16.1898
            2   C2b C    22.1323  -15.5289
            3   C8x C    21.0088  -17.4997
            4   N5x N    18.7557  -16.1898
            5   C2b C    23.2679  -16.1718
            6   N4x N    19.8792  -18.1486
            7   C8x C    18.7557  -17.4997
            8   C6a C    24.3914  -15.5109
            9   O6a O    25.5271  -16.1537
            10  O6a O    24.3734  -14.2011
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
            10    6   7 1


entry: C00786
name: --- - Vestitone
formula: C16H14O5
kcf:
ATOM        21
            1   C1y C    22.1119  -16.5362
            2   C8y C    23.3320  -15.8281
            3   C5x C    20.8980  -15.8408
            4   C1x C    22.1245  -17.9461
            5   C8y C    23.3383  -14.4184
            6   C8x C    24.5648  -16.5362
            7   C8y C    19.6967  -16.5488
            8   O5x O    20.9553  -14.6410
            9   O2x O    20.9106  -18.6352
            10  C8x C    24.5648  -13.7039
            11  O1a O    22.1755  -13.6528
            12  C8x C    25.7976  -15.8408
            13  C8y C    19.6967  -17.9398
            14  C8x C    18.4893  -15.8598
            15  C8y C    25.7914  -14.4184
            16  C8x C    18.4893  -18.6415
            17  C8x C    17.2944  -16.5488
            18  O2a O    26.9798  -13.7292
            19  C8y C    17.2944  -17.9398
            20  C1a C    28.3148  -14.4184
            21  O1a O    16.1058  -18.6226
BOND        23
            1     1   2 1 #Down
            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    7  14 2
            14   10  15 2
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21    9  13 1
            22   12  15 1
            23   17  19 2


entry: C00787
name: --- - tRNA(Tyr)
formula: C15H21N5O10PR(C5H8O6PR)n
kcf:
ATOM        45
            1   N4y N     6.9706  -19.0842
            2   C8y C     7.6051  -19.5222
            3   C8x C     7.2568  -18.2566
            4   C8y C     8.3361  -18.9842
            5   N5x N     7.6844  -20.3635
            6   N5x N     8.1155  -18.2601
            7   C8y C     9.0810  -19.3118
            8   C8x C     8.4706  -20.7118
            9   N5x N     9.1775  -20.1946
            10  N1a N     9.7361  -18.8222
            11  C1y C     2.4361  -16.6704
            12  C1y C     2.1844  -15.9117
            13  C1y C     3.2464  -16.6704
            14  O2b O     1.8671  -17.7083
            15  O2x O     2.8258  -15.4428
            16  C1b C     1.7982  -15.1014
            17  C1y C     3.4809  -15.9221
            18  O1a O     3.7223  -17.3117
            19  P1b P     1.8671  -18.5117
            20  O2b O     1.0016  -15.1014
            21  R   R     4.2464  -15.6807
            22  O2b O     3.4637  -18.5186
            23  O1c O     1.8671  -19.3049
            24  O3b O     1.0740  -18.5117
            25  P1b P    -0.3260  -15.1014
            26  C1b C     4.3602  -18.5186
            27  O2b O    -0.3260  -14.3049
            28  O1c O    -0.3260  -15.9014
            29  O3b O    -1.1225  -15.1014
            30  C1y C     4.9051  -19.3186
            31  C1y C    -0.3260  -13.5083
            32  C1y C     5.1533  -20.0773
            33  O2x O     5.5464  -18.8531
            34  C1y C    -0.5742  -12.7462
            35  C1y C     0.4878  -13.5083
            36  C1y C     5.9706  -20.0773
            37  O1a O     4.7092  -20.7727
            38  C1y C     6.1982  -19.3290
            39  O2x O     0.0671  -12.2859
            40  C1b C    -0.9536  -11.9859
            41  C1y C     0.7223  -12.7566
            42  O1a O     0.9637  -14.1497
            43  O1a O     6.4430  -20.7186
            44  O1a O    -1.7467  -11.9859
            45  R   R     1.4878  -12.5186
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1


entry: C00788
formula: C9H13NO3
name:
--- 
- L-Adrenaline
- (R)-(-)-Adrenaline
- (R)-(-)-Epinephrine
- (R)-(-)-Epirenamine
- (R)-(-)-Adnephrine
- 4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol

kcf:
ATOM        13
            1   C8y C    21.2028  -17.0133
            2   C8x C    21.2028  -18.4284
            3   C8x C    19.9857  -16.3144
            4   C1c C    22.4083  -16.3144
            5   C8x C    19.9857  -19.1389
            6   C8y C    18.7742  -17.0133
            7   C1b C    23.6196  -17.0075
            8   O1a O    22.4083  -14.9168
            9   C8y C    18.7742  -18.4284
            10  N1b N    24.8191  -16.3087
            11  O1a O    17.5630  -19.1156
            12  O1a O    17.5677  -16.3165
            13  C1a C    26.0284  -17.0006
BOND        13
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     3   6 2
            5     4   7 1
            6     4   8 1 #Up
            7     5   9 2
            8     7  10 1
            9     9  11 1
            10    6   9 1
            11    6  12 1
            12    1   2 2
            13   10  13 1


entry: C00789
name: --- - CDP-ribitol
formula: C14H25N3O15P2
kcf:
ATOM        34
            1   C1y C    27.4514  -16.1835
            2   N4y N    28.3186  -13.8894
            3   O2x O    26.3263  -15.3664
            4   C1y C    27.0428  -17.4655
            5   C8y C    27.1246  -13.1980
            6   C8x C    29.5192  -13.2232
            7   C1y C    25.2201  -16.1645
            8   C1y C    25.6539  -17.4655
            9   O1a O    27.8473  -18.5655
            10  N5x N    27.0608  -11.8280
            11  O5x O    25.9430  -13.8768
            12  C8x C    29.5192  -11.8343
            13  C1b C    23.9191  -15.7623
            14  O1a O    24.8682  -18.5781
            15  C8y C    28.3250  -11.1366
            16  O2b O    22.5491  -15.7623
            17  N1a N    28.3250   -9.9128
            18  P1b P    21.1852  -15.7623
            19  O2c O    19.8151  -15.7623
            20  O1c O    21.1852  -17.1262
            21  O3b O    21.1852  -14.3222
            22  P1b P    18.4387  -15.7623
            23  O2b O    17.0812  -15.7623
            24  O1c O    18.4325  -17.1262
            25  O3b O    18.4387  -14.3222
            26  C1b C    15.7596  -16.5110
            27  C1c C    15.7596  -18.3013
            28  C1c C    15.7596  -19.6650
            29  O1a O    16.8434  -18.3013
            30  C1c C    15.7596  -21.0352
            31  O1a O    16.8434  -19.6650
            32  C1b C    15.7596  -22.3989
            33  O1a O    16.8434  -21.0352
            34  O1a O    14.5717  -23.0841
BOND        35
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     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 2
            15   13  16 1
            16   15  17 1
            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   27  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31   30  32 1
            32   30  33 1
            33   32  34 1
            34    7   8 1
            35   12  15 1


entry: C00791
name: --- - Creatinine - 1-Methylglycocyamidine
formula: C4H7N3O
kcf:
ATOM        8
            1   C5x C    21.2772  -19.9464
            2   N1x N    22.6768  -19.9464
            3   C2y C    23.1093  -18.6152
            4   N1y N    21.9770  -17.7926
            5   C1x C    20.8447  -18.6152
            6   O5x O    20.4545  -21.0787
            7   N2a N    24.4286  -18.1866
            8   C1a C    21.9770  -16.3774
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 2
            7     3   7 2
            8     4   8 1


entry: C00792
name: --- - D-Arginine - D-2-Amino-5-guanidinovaleric acid
formula: C6H14N4O2
kcf:
ATOM        12
            1   C1b C    24.1085  -18.0306
            2   C1b C    25.3110  -18.7488
            3   C1c C    22.8766  -18.7137
            4   C1b C    26.5369  -18.0657
            5   C6a C    21.7324  -17.9664
            6   N1a N    22.9232  -20.1148
            7   N1b N    27.7453  -18.7779
            8   O6a O    20.5065  -18.6494
            9   O6a O    21.6856  -16.5596
            10  C2c C    28.9714  -18.1007
            11  N1a N    30.1739  -18.8129
            12  N2a N    28.9888  -16.6938
BOND        11
            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     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2


entry: C00793
name: --- - D-Cysteine - D-Amino-3-mercaptopropionic acid
formula: C3H7NO2S
kcf:
ATOM        7
            1   C1c C    24.5141  -15.4370
            2   C6a C    23.3459  -14.6895
            3   C1b C    25.7289  -14.7361
            4   N1a N    24.5609  -16.8388
            5   O6a O    22.1311  -15.3436
            6   O6a O    23.3459  -13.2877
            7   S1a S    26.9438  -15.4838
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C00794
name: --- - D-Sorbitol - D-Glucitol - L-Gulitol - Sorbitol
formula: C6H14O6
kcf:
ATOM        12
            1   C1b C    24.8627  -13.4739
            2   O1a O    26.0752  -12.7739
            3   C1c C    24.8556  -14.8739
            4   C1c C    24.8486  -16.2739
            5   C1c C    24.8415  -17.6739
            6   O1a O    26.2556  -14.8739
            7   O1a O    23.4486  -16.2739
            8   O1a O    26.2415  -17.6739
            9   C1c C    24.8344  -19.0739
            10  O1a O    26.2344  -19.0739
            11  C1b C    24.8274  -20.4739
            12  O1a O    26.0362  -21.1800
BOND        11
            1     1   2 1
            2     4   7 1
            3     3   4 1
            4     5   8 1
            5     5   9 1
            6     4   5 1
            7     9  10 1
            8     1   3 1
            9     9  11 1
            10    3   6 1
            11   11  12 1


entry: C00795
name: --- - D-Tagatose - lyxo-Hexulose
formula: C6H12O6
kcf:
ATOM        12
            1   C1z C     0.2793    0.5793
            2   C1y C     0.2793   -0.2379
            3   O2x O    -0.4138    0.9931
            4   C1b C     0.9897    0.9931
            5   O1a O     1.0897    0.1276
            6   C1y C    -0.4138   -0.6414
            7   O1a O     0.9897   -0.6414
            8   C1x C    -1.1276    0.5793
            9   O1a O     1.6965    0.5793
            10  C1y C    -1.1276   -0.2379
            11  O1a O    -0.4138   -1.4586
            12  O1a O    -1.8345   -0.6414
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Up
            11   10  12 1 #Down
            12    8  10 1


entry: C00796
name: --- - Dicumarol - Dicoumarol
formula: C19H12O6
kcf:
ATOM        25
            1   C8y C    24.0108  -14.9678
            2   C8y C    24.0108  -16.3150
            3   C8y C    25.1802  -14.2819
            4   C8x C    22.8473  -14.3004
            5   O7x O    25.1863  -16.9885
            6   C8x C    22.8473  -16.9945
            7   C8y C    26.3559  -14.9556
            8   O1a O    25.1741  -12.9471
            9   C8x C    21.6901  -14.9678
            10  C8y C    26.3680  -16.3210
            11  C8x C    21.6901  -16.3150
            12  C1b C    27.9594  -14.2697
            13  O7x O    27.5500  -16.9945
            14  C8y C    29.9158  -14.9617
            15  C8y C    31.0915  -14.2637
            16  C8y C    29.9219  -16.3210
            17  C8y C    32.2854  -14.9372
            18  O1a O    31.0730  -12.9289
            19  O7x O    31.1160  -17.0008
            20  O7x O    28.7522  -17.0131
            21  C8y C    32.3038  -16.3150
            22  C8x C    33.4672  -14.2209
            23  C8x C    33.5100  -16.9885
            24  C8x C    34.7434  -14.8944
            25  C8x C    34.7042  -16.2843
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 2
            21   17  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25    7  10 1
            26    9  11 1
            27   19  21 1
            28   24  25 1


entry: C00797
name: --- - Ethylamine
formula: C2H7N
kcf:
ATOM        3
            1   C1b C    22.1200  -15.8397
            2   C1a C    20.9088  -16.5419
            3   N1a N    23.3312  -16.5419
BOND        2
            1     1   2 1
            2     1   3 1


entry: C00798
name: --- - Formyl-CoA
formula: C22H36N7O17P3S
kcf:
ATOM        50
            1   N4y N     1.0655    2.0621
            2   C1y C     0.1931    1.4690
            3   C8y C     2.3793    2.0621
            4   C8x C     1.0655    2.8172
            5   O2x O    -0.4276    1.9172
            6   C1y C    -0.0345    0.7655
            7   C8y C     2.3793    2.8172
            8   N5x N     3.0276    1.6759
            9   N5x N     1.7207    3.2000
            10  C1y C    -1.0379    1.4828
            11  C1y C    -0.8000    0.7655
            12  O1a O     0.4103    0.1586
            13  C8y C     3.0276    3.1931
            14  C8x C     3.6862    2.0621
            15  C1b C    -1.7379    1.7035
            16  O2b O    -1.2379    0.1586
            17  N5x N     3.6862    2.8172
            18  N1a N     3.0276    3.9448
            19  O2b O    -2.7655    1.2172
            20  P1b P    -1.9793    0.2345
            21  P1b P    -3.9621    1.2034
            22  O1c O    -1.9241    0.9448
            23  O1c O    -2.7138    0.2138
            24  O3b O    -1.9862   -0.5207
            25  O2c O    -3.9655   -0.4310
            26  O1c O    -3.9724    1.9379
            27  O3b O    -4.7138    1.2172
            28  P1b P    -3.9655   -1.9138
            29  O2b O    -3.1862   -1.8966
            30  O1c O    -3.9586   -2.6517
            31  O3b O    -4.7207   -1.9000
            32  C1b C    -2.5379   -1.5241
            33  C1d C    -1.8897   -1.9000
            34  C1c C    -1.2379   -1.5241
            35  C1a C    -1.8897   -2.6483
            36  C1a C    -1.8966   -1.0690
            37  C5a C    -0.5897   -1.9000
            38  O1a O    -1.2379   -0.7759
            39  N1b N     0.3276   -1.6000
            40  O5a O    -0.5897   -2.6483
            41  C1b C     0.9759   -1.9724
            42  C1b C     1.6276   -1.6000
            43  C5a C     2.2759   -1.9724
            44  N1b N     3.1172   -1.4793
            45  O5a O     2.2759   -2.7241
            46  C1b C     3.7655   -1.8517
            47  C1b C     4.4172   -1.4793
            48  S2a S     5.0655   -1.8517
            49  C4a C     5.7138   -1.4759
            50  O4a O     5.7138   -0.7276
BOND        52
            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 2
            50    7   9 1
            51   10  11 1
            52   14  17 1


entry: C00799
name: --- - Isoflavone
formula: C15H10O2
comment: generic compound
kcf:
ATOM        17
            1   C8x C    16.8000   -9.5900
            2   C8x C    16.8000  -10.9900
            3   C8x C    18.0124  -11.6900
            4   C8y C    19.2249  -10.9900
            5   C8y C    19.2249   -9.5900
            6   C8x C    18.0124   -8.8900
            7   C8y C    20.4373  -11.6900
            8   C8y C    21.6497  -10.9900
            9   C8x C    21.6497   -9.5900
            10  O2x O    20.4373   -8.8900
            11  C8y C    22.8473  -11.6815
            12  C8x C    22.8473  -13.0897
            13  C8x C    24.0598  -13.7897
            14  C8x C    25.2722  -13.0897
            15  C8x C    25.2722  -11.6815
            16  C8x C    24.0597  -10.9815
            17  O5x O    20.4373  -13.0900
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    7  17 2


entry: C00800
name: --- - L-Gulonate - L-Gulonic acid - Gulonate - Gulonic acid
formula: C6H12O7
kcf:
ATOM        13
            1   C1c C    22.1674  -15.3506
            2   C1c C    22.1674  -16.7717
            3   C1c C    22.1738  -14.1577
            4   O1a O    20.7527  -15.3506
            5   C1c C    22.1674  -18.1864
            6   O1a O    23.5885  -16.7717
            7   C6a C    22.1804  -12.7365
            8   O1a O    20.7527  -14.1641
            9   C1b C    22.1674  -19.6077
            10  O1a O    20.7527  -18.1864
            11  O6a O    23.4189  -12.0389
            12  O6a O    20.9548  -12.0259
            13  O1a O    23.3995  -20.3117
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 1
            10    7  11 1
            11    7  12 2
            12    9  13 1


entry: C00801
name: --- - Nucleoside
formula: C5H9O4R
kcf:
ATOM        10
            1   C1y C    -0.4621    0.3793
            2   C1y C    -0.2069   -0.4103
            3   O2x O     0.2034    0.8586
            4   C1b C    -1.2448    0.6379
            5   C1y C     0.6207   -0.4103
            6   O1a O    -0.7000   -1.0793
            7   C1y C     0.8793    0.3793
            8   O1a O    -1.8586    0.0862
            9   O1a O     1.1103   -1.0793
            10  R   R     1.6586    0.6379
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: C00802
name: --- - Oxalureate - Oxaluric acid - Monooxalylurea - Oxalurate
formula: C3H4N2O4
kcf:
ATOM        9
            1   C5a C    20.6193  -17.0163
            2   N1b N    22.5689  -17.5716
            3   C6a C    20.6425  -15.4833
            4   O5a O    19.5317  -17.6411
            5   C5a C    23.6623  -16.9469
            6   O6a O    21.6434  -14.8238
            7   O6a O    19.5556  -14.7435
            8   N1a N    23.6623  -15.6858
            9   O5a O    24.7499  -17.5716
BOND        8
            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     5   9 2


entry: C00803
formula: C5H10O2
name:
--- 
- Pentanoate
- Valerate
- Pentanoic acid
- Valeric acid
- Valerianic acid
- n-Pentanoate
- n-Valeric acid

kcf:
ATOM        7
            1   C1b C    -0.2069   -0.3552
            2   C6a C    -0.9172    0.0586
            3   C1b C     0.5103    0.0586
            4   O6a O    -1.6345   -0.3552
            5   O6a O    -0.9172    0.8828
            6   C1b C     1.2276   -0.3552
            7   C1a C     1.9379    0.0586
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: C00804
name: --- - Propynoate - Propiolic acid - Acetylenecarboxylic acid - Acetylenemonocarboxylate
formula: C3H2O2
kcf:
ATOM        5
            1   C6a C    22.7428  -16.1731
            2   C3b C    21.5324  -16.8684
            3   O6a O    23.9597  -16.8684
            4   O6a O    22.7428  -14.7696
            5   C3a C    20.3221  -17.5703
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 3


entry: C00805
name: --- - Salicylate - o-Hydroxybenzoic acid - Salicylic acid
formula: C7H6O3
kcf:
ATOM        10
            1   C8y C    25.1668  -17.0718
            2   C8y C    26.3896  -17.7698
            3   C8x C    23.9631  -17.7698
            4   C6a C    25.2303  -15.6826
            5   C8x C    26.3896  -19.1783
            6   O1a O    27.5933  -17.0718
            7   C8x C    23.9631  -19.1783
            8   O6a O    26.4403  -14.9847
            9   O6a O    24.0202  -14.9910
            10  C8x C    25.1668  -19.8890
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  10 2


entry: C00806
name: --- - Tryptophan - alpha-Amino-beta-(3-indolyl)-propionic acid
formula: C11H12N2O2
kcf:
ATOM        15
            1   C8y C    24.6226  -17.1328
            2   C8y C    22.2952  -17.1619
            3   C8y C    24.6401  -18.4684
            4   C8x C    25.7658  -16.4561
            5   C1b C    21.1402  -16.4852
            6   C8x C    22.3127  -18.5035
            7   N4x N    23.4793  -19.1567
            8   C8x C    25.8008  -19.1217
            9   C8x C    26.9265  -17.1035
            10  C1c C    19.9738  -17.1619
            11  C8x C    26.9441  -18.4393
            12  C6a C    18.8130  -16.4852
            13  O6a O    17.6523  -17.1619
            14  O6a O    18.8130  -15.1494
            15  N1a N    19.9721  -18.5498
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   12  13 1
            13   12  14 2
            14    6   7 1
            15    9  11 1
            16   10  15 1


entry: C00808
name: --- - (+)-Camphor - D-Camphor
formula: C10H16O
kcf:
ATOM        11
            1   C1z C    25.8297  -15.5615
            2   C1z C    26.4457  -14.4462
            3   C5x C    24.6681  -16.1775
            4   C1x C    27.1793  -15.7966
            5   C1y C    26.4457  -16.6005
            6   C1x C    25.2840  -17.4515
            7   C1x C    27.8362  -16.9877
            8   C1a C    24.9407  -14.6570
            9   C1a C    27.3349  -13.5570
            10  C1a C    25.5565  -13.5570
            11  O5x O    23.4850  -15.7902
BOND        12
            1     1   3 1
            2     1   4 1
            3     3   6 1
            4     4   7 1
            5     5   6 1
            6     5   7 1
            7     1   8 1
            8     2   9 1
            9     2  10 1
            10    3  11 2
            11    1   2 1 #Up
            12    5   2 1 #Up


entry: C00809
name: --- - (-)-Camphor
formula: C10H16O
kcf:
ATOM        11
            1   C1z C    35.7619  -18.2109
            2   C1z C    35.0762  -17.1794
            3   C5x C    37.0552  -18.8966
            4   C1x C    34.2595  -18.4726
            5   C1a C    36.1532  -17.2647
            6   C1y C    35.0762  -19.3675
            7   C1a C    35.5071  -16.2716
            8   C1a C    34.3447  -16.7026
            9   C1x C    36.3694  -20.3149
            10  C1x C    33.5280  -19.7986
            11  O5x O    38.1808  -18.5345
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     4  10 1
            10    6   9 1
            11    6  10 1
            12    3  11 2


entry: C00810
formula: C4H8O2
name:
--- 
- (R)-Acetoin
- (R)-2-Acetoin
- (R)-3-Hydroxy-2-butanone
- (R)-Dimethylketol
- (R)-3-Hydroxybutan-2-one

kcf:
ATOM        6
            1   C1c C     0.2931   -0.2931
            2   C5a C    -0.2931    0.2931
            3   C1a C     0.8759    0.2966
            4   O1a O     0.2931   -1.1207
            5   C1a C    -0.8759   -0.2966
            6   O5a O    -0.2931    1.1207
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2


entry: C00811
formula: C9H8O3
name:
--- 
- 4-Coumarate
- p-Coumaric acid
- trans-4-Hydroxycinnamate
- 4-Hydroxycinnamic acid
- 4-Hydroxycinnamate

kcf:
ATOM        12
            1   C8y C    20.5100  -21.2100
            2   C8x C    20.5100  -22.6100
            3   C8x C    21.7224  -23.3100
            4   C8y C    22.9349  -22.6100
            5   C8x C    22.9349  -21.2100
            6   C8x C    21.7224  -20.5100
            7   O1a O    24.1660  -23.3210
            8   C2b C    19.2976  -20.5100
            9   C2b C    18.1021  -21.2004
            10  C6a C    16.9147  -20.5149
            11  O6a O    15.7235  -21.2029
            12  O6a O    16.9145  -19.1102
BOND        12
            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     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   10  12 2


entry: C00812
name: --- - Alkyl thiol
formula: HSR
kcf:
ATOM        2
            1   S1a S    22.6887  -15.7618
            2   R   R    21.5513  -16.5782
BOND        1
            1     1   2 1


entry: C00813
name: --- - Barbiturate - Barbituric acid - Malonylurea
formula: C4H4N2O3
kcf:
ATOM        9
            1   C5x C    20.9104  -14.7660
            2   C1x C    20.9104  -16.1740
            3   N1x N    22.1137  -14.0682
            4   O5x O    19.7070  -14.0682
            5   C5x C    22.1137  -16.8846
            6   C5x C    23.3361  -14.7660
            7   N1x N    23.3361  -16.1740
            8   O5x O    22.1137  -18.4133
            9   O5x O    24.5395  -14.0619
BOND        9
            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 2
            9     6   7 1


entry: C00814
name: --- - Biochanin A
formula: C16H12O5
kcf:
ATOM        21
            1   C8y C    14.8914  -17.6935
            2   C8y C    14.8914  -18.5246
            3   O2x O    15.6155  -17.2832
            4   C8x C    14.1707  -17.2763
            5   C8y C    15.6121  -18.9487
            6   C8y C    14.1707  -18.9384
            7   C8x C    16.3397  -17.6901
            8   C8y C    13.4638  -17.6935
            9   C8y C    16.3362  -18.5315
            10  O5x O    15.6086  -19.7660
            11  C8x C    13.4638  -18.5246
            12  O1a O    14.1707  -19.7556
            13  O1a O    12.7466  -17.2901
            14  C8y C    17.0431  -18.9453
            15  C8x C    17.7569  -18.5349
            16  C8x C    17.0397  -19.7591
            17  C8x C    18.4672  -18.9453
            18  C8x C    17.7465  -20.1763
            19  C8y C    18.4603  -19.7694
            20  O2a O    19.1672  -20.1832
            21  C1a C    19.8810  -19.7797
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     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20   20  21 1
            21    7   9 2
            22    8  11 1
            23   18  19 1


entry: C00815
name: --- - Citramalate - Citramalic acid - alpha-Hydroxypyrotartaric acid - 2-Methylmalic acid
formula: C5H8O5
kcf:
ATOM        10
            1   C1d C    -0.4276    0.0310
            2   C6a C    -1.0035   -0.3000
            3   C1b C     0.3655   -0.4552
            4   C1a C    -1.1207    0.5586
            5   O1a O     0.2379    0.5310
            6   O6a O    -1.5793    0.0379
            7   O6a O    -1.0069   -0.9621
            8   C6a C     1.2552    0.0276
            9   O6a O     2.0276   -0.4172
            10  O6a O     1.2552    0.9448
BOND        9
            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 2
            7     3   8 1
            8     8   9 1
            9     8  10 2


entry: C00817
name: --- - D-Altronate
formula: C6H12O7
kcf:
ATOM        13
            1   C1c C    -0.2207    0.1241
            2   C1c C     0.5000   -0.2828
            3   C1c C    -0.9379   -0.2931
            4   O1a O    -0.2276    0.9552
            5   C1c C     1.2138    0.1379
            6   O1a O     0.5034   -1.1138
            7   C6a C    -1.6586    0.1172
            8   O1a O    -0.9310   -1.1241
            9   C1b C     1.9345   -0.2724
            10  O1a O     1.2103    0.9655
            11  O6a O    -1.6621    0.9448
            12  O6a O    -2.3724   -0.3034
            13  O1a O     2.6517    0.1448
BOND        12
            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     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    7  12 2
            12    9  13 1


entry: C00818
name: --- - D-Glucarate - D-Glucaric acid - L-Gularic acid - d-Saccharic acid - D-Glucosaccharic acid
formula: C6H10O8
kcf:
ATOM        14
            1   C1c C    22.1304  -15.4680
            2   C1c C    22.1304  -16.8720
            3   C1c C    22.1304  -14.0708
            4   O1a O    20.7266  -15.4680
            5   C1c C    22.1304  -18.2692
            6   O1a O    23.5278  -16.8720
            7   C6a C    22.1304  -12.6668
            8   O1a O    23.5278  -14.0708
            9   C6a C    22.1304  -19.6732
            10  O1a O    23.5278  -18.2692
            11  O6a O    23.3411  -11.9650
            12  O6a O    20.9197  -11.9650
            13  O6a O    20.9197  -20.3750
            14  O6a O    23.3411  -20.3750
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     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    9  14 2


entry: C00819
name: --- - D-Glutamine - D-2-Aminoglutaramic acid
formula: C5H10N2O3
kcf:
ATOM        10
            1   C1c C    23.8378  -17.4606
            2   C1b C    25.0254  -16.7178
            3   C6a C    22.6035  -16.7995
            4   N1a N    23.8787  -18.8587
            5   C1b C    26.2597  -17.3787
            6   O6a O    21.4451  -17.5952
            7   O6a O    22.6209  -15.4015
            8   C5a C    27.4472  -16.6416
            9   N1a N    28.6814  -17.3027
            10  O5a O    27.4704  -15.2435
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: C00820
name: --- - D-Threonine - D-2-Amino-3-hydroxybutyric acid
formula: C4H9NO3
kcf:
ATOM        8
            1   O6a O    22.5407  -18.2704
            2   C6a C    23.7531  -17.5704
            3   C1c C    24.9657  -18.2704
            4   C1c C    26.1781  -17.5704
            5   C1a C    27.3906  -18.2704
            6   O6a O    23.7531  -16.1705
            7   O1a O    26.1781  -16.1700
            8   N1a N    24.9657  -19.6698
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     4   7 1 #Up
            7     3   8 1 #Up


entry: C00821
name: --- - DNA adenine
formula: C20H29N5O13P2R2
kcf:
ATOM        42
            1   N4y N     1.0483    0.5552
            2   C1y C     0.4862   -0.2862
            3   C8y C     1.7966    0.7897
            4   C8x C     0.6000    1.1862
            5   O2x O    -0.1414    0.1552
            6   C1x C     0.2483   -1.0276
            7   C8y C     1.7966    1.5690
            8   N5x N     2.4586    0.4000
            9   N5x N     1.0517    1.8103
            10  C1y C    -0.7621   -0.2862
            11  C1y C    -0.5241   -1.0276
            12  C8y C     2.4586    1.9552
            13  C8x C     3.1345    0.7897
            14  C1b C    -1.4931   -0.0483
            15  O2b O    -0.9862   -1.6448
            16  N5x N     3.1345    1.5690
            17  N1a N     2.4586    2.7241
            18  O2b O    -1.6483    0.7034
            19  P1b P    -0.9862   -2.4138
            20  P1b P    -1.6517    1.4690
            21  O2b O    -0.9793   -3.1862
            22  O1c O    -1.7517   -2.4138
            23  O3b O    -0.2172   -2.4138
            24  O2b O    -1.6483    2.2414
            25  O1c O    -2.4172    1.4724
            26  O3b O    -0.8793    1.4690
            27  C1b C    -0.8241   -3.9414
            28  C1y C    -1.1931    2.8621
            29  C1y C    -0.0966   -4.1793
            30  C1y C    -1.4276    3.5966
            31  C1x C    -0.4207    2.8621
            32  C1y C     0.1379   -4.9138
            33  O2x O     0.5241   -3.7310
            34  O2x O    -0.8103    4.0448
            35  C1b C    -2.1552    3.8345
            36  C1y C    -0.1828    3.5966
            37  C1x C     0.9103   -4.9138
            38  O1a O    -0.3138   -5.5379
            39  C1y C     1.1483   -4.1793
            40  O1a O    -2.3138    4.5897
            41  R   R     0.5483    3.8345
            42  R   R     1.8793   -3.9414
BOND        46
            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    7  12 1
            12    8  13 2
            13   10  14 1 #Up
            14   11  15 1 #Down
            15   12  16 2
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   28  24 1 #Down
            28   29  27 1 #Up
            29   28  30 1
            30   28  31 1
            31   29  32 1
            32   29  33 1
            33   30  34 1
            34   30  35 1 #Up
            35   31  36 1
            36   32  37 1
            37   32  38 1 #Down
            38   33  39 1
            39   35  40 1
            40   36  41 1 #Up
            41   39  42 1 #Up
            42    7   9 1
            43   10  11 1
            44   13  16 1
            45   34  36 1
            46   37  39 1


entry: C00822
name: --- - Dopaquinone
formula: C9H9NO4
kcf:
ATOM        14
            1   C5x C     1.5897    0.1207
            2   C5x C     1.5759   -0.7069
            3   C2x C     0.8828    0.5483
            4   O5x O     2.3172    0.5241
            5   C2x C     0.8483   -1.1069
            6   O5x O     2.2862   -1.1345
            7   C2y C     0.1586    0.1414
            8   C2x C     0.1414   -0.6828
            9   C1b C    -0.5517    0.5724
            10  C1c C    -1.2793    0.1690
            11  C6a C    -1.9897    0.5966
            12  N1a N    -1.2931   -0.6621
            13  O6a O    -2.7138    0.1931
            14  O6a O    -1.9759    1.4276
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     5   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
            14    7   8 1


entry: C00823
name: --- - 1-Hexadecanol - Hexadecanol - Cetyl alcohol - Palmityl alcohol - 16-Hexadecanol
formula: C16H34O
kcf:
ATOM        17
            1   C1a C    24.6573  -16.2112
            2   C1b C    25.8463  -15.5254
            3   C1b C    27.1661  -16.2112
            4   C1b C    28.3551  -15.5254
            5   O1a O    29.5380  -16.2112
            6   C1b C    25.8463  -15.5254
            7   C1b C    27.1661  -16.2112
            8   C1b C    25.8463  -15.5254
            9   C1b C    27.1661  -16.2112
            10  C1b C    25.8463  -15.5254
            11  C1b C    27.1661  -16.2112
            12  C1b C    25.8463  -15.5254
            13  C1b C    27.1661  -16.2112
            14  C1b C    25.8463  -15.5254
            15  C1b C    27.1661  -16.2112
            16  C1b C    25.8463  -15.5254
            17  C1b C    27.1661  -16.2112
BOND        16
            1     4   5 1
            2     1   2 1
            3     2   3 1
            4     3   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17   4 1


entry: C00824
name: --- - Iron-sulfur
formula: FeHS
kcf:
ATOM        2
            1   S1a S    23.3710  -15.1470
            2   Z   Fe   21.4990  -16.4930
BOND        1
            1     1   2 1


entry: C00825
name: --- - Kanamycin B - Bekanamycin - Nebramycin factor 5
formula: C18H37N5O10
kcf:
ATOM        33
            1   C1y C    32.8644  -15.4410
            2   C1y C    32.8644  -14.0382
            3   C1y C    31.6486  -13.3367
            4   C1y C    30.4796  -14.0382
            5   C1y C    30.4796  -15.4410
            6   O2x O    31.6486  -16.1424
            7   O2a O    29.2638  -16.1424
            8   C1y C    29.2638  -17.5452
            9   C1y C    28.0480  -18.2467
            10  C1y C    28.0480  -19.6495
            11  C1y C    29.2170  -20.3509
            12  C1x C    30.4328  -19.6495
            13  C1y C    30.4328  -18.2467
            14  O2a O    26.8322  -20.3509
            15  C1b C    34.0802  -16.1424
            16  N1a N    29.2638  -13.3367
            17  N1a N    31.6486  -17.5452
            18  N1a N    29.2170  -21.7538
            19  O1a O    26.8322  -17.5452
            20  N1a N    34.0802  -17.5452
            21  C1y C    25.5696  -21.0523
            22  O2x O    24.4006  -20.3509
            23  C1y C    23.1381  -21.0523
            24  C1y C    23.1381  -22.4552
            25  C1y C    24.3539  -23.1566
            26  C1y C    25.5696  -22.4552
            27  O1a O    34.0802  -13.3367
            28  O1a O    31.6486  -11.9339
            29  C1b C    21.9690  -20.3042
            30  O1a O    20.7065  -21.0056
            31  O1a O    21.9223  -23.1098
            32  N1a N    24.3539  -24.5594
            33  O1a O    26.7854  -23.1566
BOND        35
            1    26  21 1
            2    11  12 1
            3    12  13 1
            4    13   8 1
            5     6   1 1
            6    10  14 1 #Down
            7     1  15 1 #Up
            8     5   7 1 #Down
            9     4  16 1 #Down
            10   13  17 1 #Up
            11    8   7 1 #Down
            12    2  27 1 #Down
            13   11  18 1 #Up
            14    3  28 1 #Up
            15    1   2 1
            16    9  19 1 #Up
            17    2   3 1
            18   15  20 1
            19    3   4 1
            20   23  29 1 #Up
            21   29  30 1
            22   21  14 1 #Down
            23   24  31 1 #Down
            24    4   5 1
            25   25  32 1 #Up
            26    5   6 1
            27   26  33 1 #Down
            28    8   9 1
            29    9  10 1
            30   10  11 1
            31   21  22 1
            32   22  23 1
            33   23  24 1
            34   24  25 1
            35   25  26 1


entry: C00826
name: --- - L-Arogenate - L-Arogenic acid - Pretyrosine
formula: C10H13NO5
kcf:
ATOM        16
            1   C1z C    21.1030  -15.1142
            2   C1b C    22.2976  -14.4217
            3   C2x C    19.9082  -15.8133
            4   C2x C    22.3230  -15.8133
            5   C6a C    19.9145  -14.4152
            6   C1c C    23.4988  -15.1142
            7   C2x C    19.9082  -17.2115
            8   C2x C    22.3230  -17.2115
            9   O6a O    18.4147  -15.2287
            10  O6a O    19.8890  -13.1570
            11  C6a C    24.6934  -14.4217
            12  N1a N    23.4988  -16.4933
            13  C1y C    21.1092  -17.9168
            14  O6a O    25.8882  -15.1142
            15  O6a O    24.6934  -13.1061
            16  O1a O    21.1030  -19.4359
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            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 1 #Up
            12    7  13 1
            13   11  14 1
            14   11  15 2
            15   13  16 1
            16    8  13 1


entry: C00827
name: --- - Lactoyl-CoA
formula: C24H40N7O18P3S
kcf:
ATOM        53
            1   N4y N    21.7429  -13.6861
            2   C1y C    20.2392  -14.7022
            3   C8y C    24.0069  -13.6861
            4   C8x C    21.7429  -12.3787
            5   C1y C    19.8471  -15.9146
            6   O2x O    19.1695  -13.9298
            7   C8y C    24.0069  -12.3787
            8   N5x N    25.1242  -14.3456
            9   N5x N    22.8719  -11.7190
            10  C1y C    18.5277  -15.9146
            11  O1a O    20.6077  -16.9605
            12  C1y C    18.1177  -14.6844
            13  C8y C    25.1242  -11.7309
            14  C8x C    26.2592  -13.6861
            15  O2b O    17.8430  -16.8964
            16  C1b C    16.9113  -14.3041
            17  N5x N    26.2592  -12.3787
            18  N1a N    25.1183  -10.5812
            19  P1b P    16.4894  -16.8358
            20  O2b O    15.2103  -15.2761
            21  O1c O    16.5204  -15.5356
            22  O1c O    15.2294  -16.8654
            23  O3b O    16.5534  -18.2013
            24  P1b P    13.7083  -15.2299
            25  O2c O    13.7022  -18.1867
            26  O1c O    13.6903  -13.6899
            27  O3b O    12.3368  -15.2820
            28  P1b P    13.7022  -20.9521
            29  O2b O    15.0453  -20.9283
            30  O1c O    13.7141  -22.4338
            31  O3b O    12.4007  -20.9283
            32  C1b C    16.1626  -20.2805
            33  C1d C    17.2799  -20.9283
            34  C1c C    18.4030  -20.2805
            35  C1a C    17.2799  -22.2938
            36  C1a C    17.2680  -19.5021
            37  C5a C    19.5203  -20.9283
            38  O1a O    18.4030  -19.0611
            39  N1b N    20.6376  -20.2805
            40  O5a O    19.5203  -22.2938
            41  C1b C    21.7607  -20.9283
            42  C1b C    22.8780  -20.2805
            43  C5a C    23.9951  -20.9283
            44  N1b N    25.1184  -20.2805
            45  O5a O    23.9951  -22.2880
            46  C1b C    26.2355  -20.9283
            47  C1b C    27.3589  -20.2805
            48  S2a S    28.4760  -20.9283
            49  C5a C    29.5932  -20.2805
            50  C1c C    30.7164  -20.9283
            51  O5a O    29.5932  -19.0611
            52  C1a C    31.8337  -20.2805
            53  O1a O    30.7164  -22.2880
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 1
            52   50  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1


entry: C00828
name: --- - Menaquinone - Menatetrenone
formula: C16H16O2(C5H8)n
kcf:
ATOM        23
            1   C8y C    -2.5759   -0.0517
            2   C8y C    -2.5759    0.7793
            3   C5x C    -1.8517   -0.4655
            4   C8x C    -3.2966   -0.4690
            5   C5x C    -1.8586    1.2069
            6   C8x C    -3.2966    1.1966
            7   C2y C    -1.1276   -0.0552
            8   O5x O    -1.8517   -1.2862
            9   C8x C    -4.0034   -0.0517
            10  C2y C    -1.1310    0.7862
            11  O5x O    -1.8586    2.0276
            12  C8x C    -4.0034    0.7793
            13  C1b C    -0.3517   -0.4621
            14  C1a C    -0.4207    1.2034
            15  C2b C     0.6379   -0.0517
            16  C2c C     1.3517   -0.4621
            17  C1b C     2.0621   -0.0517
            18  C1a C     1.3517   -1.2828
            19  C1b C     3.1000   -0.4586
            20  C2b C     3.8138   -0.0517
            21  C2c C     4.5241   -0.4586
            22  C1a C     5.2379   -0.0517
            23  C1a C     4.5241   -1.2793
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   21  23 1
            23    7  10 2
            24    9  12 1


entry: C00829
name: --- - Naphthalene
formula: C10H8
kcf:
ATOM        10
            1   C8y C    22.1137  -16.8689
            2   C8y C    22.1137  -15.4711
            3   C8x C    20.9000  -17.5743
            4   C8x C    23.3336  -17.5678
            5   C8x C    20.9000  -14.7784
            6   C8x C    23.3273  -14.7595
            7   C8x C    19.7056  -16.8689
            8   C8x C    24.5536  -16.8754
            9   C8x C    19.7056  -15.4711
            10  C8x C    24.5471  -15.4646
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7   9 1
            11    8  10 1


entry: C00830
name: --- - Oxomalonate - Oxomalonic acid - Ketomalonic acid - Mesoxalic acid
formula: C3H2O5
kcf:
ATOM        8
            1   C5a C    22.1200  -15.7891
            2   C6a C    20.9047  -16.4836
            3   C6a C    23.3353  -16.4836
            4   O5a O    22.1200  -14.3873
            5   O6a O    20.9047  -18.0254
            6   O6a O    19.6957  -15.7826
            7   O6a O    23.3353  -18.0254
            8   O6a O    24.5443  -15.7826
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2


entry: C00831
name: --- - Pantetheine - (R)-Pantetheine
formula: C11H22N2O4S
kcf:
ATOM        18
            1   C5a C    -1.0655   -0.0931
            2   C1c C    -1.7379    0.2966
            3   N1b N    -0.2828    0.4621
            4   O5a O    -1.0655   -0.8621
            5   C1d C    -2.4069   -0.0931
            6   O1a O    -1.7379    1.0690
            7   C1b C     0.5586    0.0069
            8   C1b C    -3.2517    0.3759
            9   C1a C    -2.8621   -0.7034
            10  C1a C    -2.0207   -0.6483
            11  C1b C     1.2310    0.3931
            12  O1a O    -4.1034   -0.2448
            13  C5a C     1.9000    0.0069
            14  N1b N     2.5690    0.3931
            15  O5a O     1.9000   -0.7655
            16  C1b C     3.4552    0.0103
            17  C1b C     4.1241    0.3966
            18  S1a S     4.7931    0.0103
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   16  17 1
            17   17  18 1


entry: C00832
name: --- - Paromomycin - Aminosidin - Catenulin - Hydroxymycin - Monomycin A - Zygomycin A1
formula: C23H45N5O14
kcf:
ATOM        42
            1   C1y C    15.3965  -21.6425
            2   C1y C    15.3965  -23.0327
            3   C1y C    16.5973  -23.7313
            4   C1y C    17.7982  -23.0327
            5   C1y C    17.7982  -21.6425
            6   O2x O    16.5973  -20.9508
            7   O2a O    19.0035  -20.9517
            8   C1y C    21.2127  -19.8248
            9   C1y C    21.6433  -18.5029
            10  O2x O    20.5143  -17.6798
            11  C1y C    19.3851  -18.5029
            12  C1y C    19.8226  -19.8248
            13  O2a O    23.1750  -18.0703
            14  O1a O    23.5422  -20.8497
            15  C1y C    24.7417  -20.1502
            16  C1y C    25.9506  -20.8331
            17  C1x C    27.1502  -20.1336
            18  C1y C    27.1407  -18.7440
            19  C1y C    25.9315  -18.0540
            20  C1y C    24.7321  -18.7606
            21  N1a N    25.9602  -22.2232
            22  N1a N    28.3338  -18.0371
            23  O2a O    25.9220  -16.6639
            24  C1y C    27.1222  -15.9638
            25  O2x O    28.3167  -16.6490
            26  C1y C    29.5869  -15.9491
            27  C1y C    29.5767  -14.5588
            28  C1y C    28.2976  -13.8685
            29  C1y C    27.1045  -14.5754
            30  C1b C    30.7264  -16.6324
            31  O1a O    30.7361  -18.0226
            32  N1a N    25.8926  -13.8887
            33  O1a O    28.2879  -12.4783
            34  O1a O    30.7074  -13.8518
            35  C1b C    18.0619  -18.0703
            36  O1a O    22.0246  -20.9518
            37  O1a O    17.0351  -19.0042
            38  C1b C    14.1919  -20.9501
            39  O1a O    14.1919  -23.7320
            40  N1a N    19.0035  -23.7305
            41  O1a O    16.5990  -25.1216
            42  N1a N    12.9865  -21.6413
BOND        45
            1    19  23 1 #Down
            2    20  13 1 #Up
            3    10  11 1
            4    24  23 1 #Down
            5    11  12 1
            6    12   8 1
            7     5   6 1
            8     9  13 1 #Up
            9     6   1 1
            10   24  25 1
            11   25  26 1
            12   26  27 1
            13   27  28 1
            14   28  29 1
            15   29  24 1
            16   26  30 1 #Up
            17   15  14 1 #Down
            18   30  31 1
            19    5   7 1 #Down
            20   29  32 1 #Down
            21   28  33 1 #Up
            22    1   2 1
            23   27  34 1 #Down
            24    2   3 1
            25   11  35 1 #Up
            26   12   7 1 #Down
            27    3   4 1
            28    8  36 1 #Down
            29   15  16 1
            30   35  37 1
            31   16  17 1
            32    1  38 1 #Down
            33   17  18 1
            34    2  39 1 #Down
            35   18  19 1
            36    4  40 1 #Down
            37   19  20 1
            38    3  41 1 #Up
            39   20  15 1
            40   38  42 1
            41    4   5 1
            42   16  21 1 #Up
            43    8   9 1
            44   18  22 1 #Up
            45    9  10 1


entry: C00835
name: --- - Sepiapterin
formula: C9H11N5O3
kcf:
ATOM        17
            1   C8y C    12.7040   -9.1701
            2   C8y C    12.7040   -8.3406
            3   N1x N    13.4286   -9.5904
            4   N5x N    11.9829   -9.5904
            5   N2x N    13.4217   -7.9211
            6   C8y C    11.9829   -7.9315
            7   C1x C    14.1531   -9.1777
            8   C8y C    11.2721   -9.1701
            9   C2y C    14.1497   -8.3372
            10  N4x N    11.2721   -8.3406
            11  O5x O    11.9794   -7.1124
            12  N1a N    10.5621   -9.5801
            13  C5a C    14.8529   -7.9246
            14  C1c C    15.5671   -8.3303
            15  O5a O    14.8529   -7.1055
            16  C1a C    16.2737   -7.9211
            17  O1a O    15.5706   -9.1529
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1 #Down
            17    7   9 1
            18    8  10 1


entry: C00836
name: --- - Sphinganine - Dihydrosphingosine - 2-Amino-1,3-dihydroxyoctadecane
formula: C18H39NO2
kcf:
ATOM        21
            1   C1c C    21.3803  -10.1016
            2   C1c C    22.6085  -10.7832
            3   N1a N    21.3680   -8.7014
            4   C1b C    20.1765  -10.8140
            5   C1b C    23.8183  -10.0771
            6   O1a O    22.6207  -12.1896
            7   O1a O    18.9605  -10.1262
            8   C1b C    25.0343  -10.7586
            9   C1b C    26.2441  -10.0525
            10  C1b C    27.4662  -10.7342
            11  C1b C    28.6761  -10.0279
            12  C1b C    29.8921  -10.7097
            13  C1b C    31.1080  -10.0033
            14  C1b C    32.3240  -10.6851
            15  C1b C    33.5338   -9.9727
            16  C1b C    34.7559  -10.6605
            17  C1b C    35.9658   -9.9481
            18  C1b C    37.1879  -10.6359
            19  C1b C    38.3916   -9.9235
            20  C1b C    39.6198  -10.6113
            21  C1a C    40.8236   -9.8990
BOND        20
            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


entry: C00837
name: --- - Streptidine
formula: C8H18N6O4
kcf:
ATOM        18
            1   C1y C    22.6382  -17.8885
            2   C1y C    22.6382  -16.5422
            3   C1y C    23.8107  -18.5646
            4   N1b N    21.2379  -18.7373
            5   C1y C    23.8107  -15.8597
            6   O1a O    21.4657  -15.7897
            7   C1y C    24.9834  -17.8885
            8   O1a O    23.8170  -19.9809
            9   C2c C    19.3952  -17.9371
            10  C1y C    24.9834  -16.5422
            11  N1b N    23.8107  -14.4434
            12  O1a O    26.2772  -18.6346
            13  N1a N    19.3952  -16.5908
            14  N2a N    18.2227  -18.6134
            15  O1a O    26.1372  -15.8597
            16  C2c C    24.9834  -13.7734
            17  N1a N    26.1496  -14.4434
            18  N2a N    24.9834  -12.4210
BOND        18
            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 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Down
            15   11  16 1
            16   16  17 1
            17   16  18 2
            18    7  10 1


entry: C00840
name: --- - Vasopressin - Antidiuretic hormone - ADH - VP
formula: (C46H65N15O12S2)m. (C46H65N13O12S2)n
kcf:
ATOM        148
            1   N1y N     6.3499  -21.3894
            2   C1y C     6.7690  -22.6470
            3   C5a C     6.3499  -20.1319
            4   C1x C     5.0225  -21.4593
            5   C5a C     7.8869  -23.3456
            6   C1x C     5.7211  -23.4854
            7   C1y C     7.4677  -19.4333
            8   O5a O     5.1622  -19.4333
            9   C1x C     4.6033  -22.7168
            10  N1b N     9.0047  -22.6470
            11  O5a O     7.8869  -24.6032
            12  N1x N     7.4677  -18.1058
            13  C1x C     8.5855  -20.1319
            14  C1c C    10.1924  -23.3456
            15  C5x C     8.5855  -17.4771
            16  S3x S     9.7733  -19.4333
            17  C5a C    10.1924  -24.6032
            18  C1b C    11.3102  -22.6470
            19  C1y C     8.5855  -16.1497
            20  O5x O     9.7733  -18.1058
            21  S3x S    10.8910  -20.1319
            22  N1b N    11.3102  -25.3019
            23  O5a O     9.0047  -25.3019
            24  C1b C    12.4281  -23.3456
            25  N1x N     7.4677  -15.4510
            26  C1b C     9.7733  -15.4510
            27  C1x C    12.0089  -19.4333
            28  C1b C    12.4281  -24.6032
            29  C1b C    13.6157  -22.6470
            30  C5x C     7.4677  -14.1934
            31  C5a C    10.8910  -16.1497
            32  C1y C    13.1965  -20.1319
            33  N1b N    14.7336  -23.3456
            34  C1y C     9.4937  -13.4250
            35  O5x O     6.3499  -13.4949
            36  N1a N    12.0089  -15.4510
            37  O5a O    10.8910  -17.4771
            38  C5x C    14.3144  -19.4333
            39  N1a N    13.1965  -21.3894
            40  N1x N    11.3102  -14.1934
            41  C1b C     9.4937  -11.7482
            42  N1x N    15.4322  -20.1319
            43  O5x O    14.3144  -18.1058
            44  C5x C    13.1965  -13.4250
            45  C1b C     8.3760  -11.0496
            46  C1y C    16.6198  -19.4333
            47  C1y C    15.5021  -14.1934
            48  O5x O    13.1965  -12.0976
            49  C5a C     7.1882  -11.6784
            50  C1b C    17.7377  -20.1319
            51  C5x C    16.6198  -18.1058
            52  C1b C    16.7596  -13.4949
            53  N1x N    15.5021  -17.4771
            54  N1a N     6.0704  -11.0496
            55  O5a O     7.1882  -13.0058
            56  C8y C    18.8556  -19.4333
            57  O5x O    17.7377  -17.4771
            58  C8y C    17.9473  -14.1236
            59  C8x C    19.9733  -20.0620
            60  C8x C    18.8556  -18.1058
            61  C8x C    17.9473  -15.4510
            62  C8x C    19.0651  -13.4250
            63  C8x C    21.1610  -19.4333
            64  C8x C    19.9733  -17.4771
            65  C8x C    19.0651  -16.0798
            66  C8x C    20.1830  -14.1236
            67  C8y C    21.1610  -18.1058
            68  C8x C    20.1830  -15.4510
            69  O1a O    22.2789  -17.4771
            70  C2c C    15.9212  -22.5772
            71  N1a N    17.1788  -23.3456
            72  N2a N    15.9212  -21.2498
            73  C5a C    13.6856  -25.3716
            74  N1a N    14.8732  -24.6731
            75  O5a O    13.6856  -26.7689
            76  N1y N    28.1699  -21.0164
            77  C1y C    28.5903  -22.2778
            78  C5a C    28.1699  -19.7550
            79  C1x C    26.8383  -21.0865
            80  C5a C    29.7116  -22.9786
            81  C1x C    27.5391  -23.1188
            82  C1y C    29.2911  -19.0542
            83  O5a O    26.9785  -19.0542
            84  C1x C    26.4179  -22.3479
            85  N1b N    30.8329  -22.2778
            86  O5a O    29.7116  -24.2401
            87  N1x N    29.2911  -17.7227
            88  C1x C    30.4124  -19.7550
            89  C1c C    31.9542  -22.9786
            90  C5x C    30.4124  -17.0919
            91  S3x S    31.5337  -19.0542
            92  C5a C    31.9542  -24.2401
            93  C1b C    33.0754  -22.2778
            94  C1y C    30.4124  -15.8305
            95  O5x O    31.5337  -17.7227
            96  S3x S    32.6549  -19.7550
            97  N1b N    33.0754  -24.9409
            98  O5a O    30.8329  -24.9409
            99  C1b C    34.1967  -22.9786
            100 N1x N    29.2911  -15.1297
            101 C1b C    31.5337  -15.1297
            102 C1x C    33.7762  -19.0542
            103 C1b C    34.1967  -24.2401
            104 C1b C    35.3881  -22.2778
            105 C5x C    29.2911  -13.8683
            106 C5a C    32.6549  -15.8305
            107 C1y C    34.9676  -19.7550
            108 C1b C    36.5093  -22.9786
            109 C1y C    31.3234  -13.0974
            110 O5x O    28.1699  -13.1675
            111 N1a N    33.7762  -15.1297
            112 O5a O    32.6549  -17.0919
            113 C5x C    36.0888  -19.0542
            114 N1a N    34.9676  -21.0164
            115 N1x N    33.0754  -13.8683
            116 C1b C    31.3234  -11.4155
            117 N1x N    37.2101  -19.7550
            118 O5x O    36.0888  -17.7227
            119 C5x C    34.9676  -13.0974
            120 C1b C    30.2022  -10.7147
            121 C1y C    38.4015  -19.0542
            122 C1y C    37.2802  -13.8683
            123 O5x O    34.9676  -11.7659
            124 C5a C    29.0108  -11.3454
            125 C1b C    39.5228  -19.7550
            126 C5x C    38.4015  -17.7227
            127 C1b C    38.5416  -13.1675
            128 N1x N    37.2802  -17.0919
            129 N1a N    27.8895  -10.7147
            130 O5a O    29.0108  -12.6769
            131 C8y C    40.6440  -19.0542
            132 O5x O    39.5228  -17.0919
            133 C8y C    39.7330  -13.7982
            134 C8x C    41.7653  -19.6849
            135 C8x C    40.6440  -17.7227
            136 C8x C    39.7330  -15.1297
            137 C8x C    40.8543  -13.0974
            138 C8x C    42.9567  -19.0542
            139 C8x C    41.7653  -17.0919
            140 C8x C    40.8543  -15.7604
            141 C8x C    41.9755  -13.7982
            142 C8y C    42.9567  -17.7227
            143 C8x C    41.9755  -15.1297
            144 O1a O    44.0779  -17.0919
            145 N1a N    37.7007  -22.2078
            146 C5a C    35.4581  -25.0109
            147 N1a N    36.6495  -24.3101
            148 O5a O    35.4581  -26.4125
BOND        154
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   19  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   29  33 1
            33   30  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 2
            37   32  38 1
            38   32  39 1
            39   34  40 1
            40   34  41 1
            41   38  42 1
            42   38  43 2
            43   40  44 1
            44   41  45 1
            45   42  46 1
            46   44  47 1
            47   44  48 2
            48   45  49 1
            49   46  50 1
            50   46  51 1
            51   47  52 1
            52   47  53 1
            53   49  54 1
            54   49  55 2
            55   50  56 1
            56   51  57 2
            57   52  58 1
            58   56  59 2
            59   56  60 1
            60   58  61 2
            61   58  62 1
            62   59  63 1
            63   60  64 2
            64   61  65 1
            65   62  66 2
            66   63  67 2
            67   65  68 2
            68   67  69 1
            69    6   9 1
            70   51  53 1
            71   64  67 1
            72   66  68 1
            73   33  70 1
            74   70  71 1
            75   70  72 2
            76   28  73 1
            77   73  74 1
            78   73  75 2
            79   76  77 1
            80   76  78 1
            81   76  79 1
            82   77  80 1
            83   77  81 1
            84   78  82 1
            85   78  83 2
            86   79  84 1
            87   80  85 1
            88   80  86 2
            89   82  87 1
            90   82  88 1
            91   85  89 1
            92   87  90 1
            93   88  91 1
            94   89  92 1
            95   89  93 1
            96   90  94 1
            97   90  95 2
            98   91  96 1
            99   92  97 1
            100  92  98 2
            101  93  99 1
            102  94 100 1
            103  94 101 1
            104  96 102 1
            105  97 103 1
            106  99 104 1
            107 100 105 1
            108 101 106 1
            109 102 107 1
            110 104 108 1
            111 105 109 1
            112 105 110 2
            113 106 111 1
            114 106 112 2
            115 107 113 1
            116 107 114 1
            117 109 115 1
            118 109 116 1
            119 113 117 1
            120 113 118 2
            121 115 119 1
            122 116 120 1
            123 117 121 1
            124 119 122 1
            125 119 123 2
            126 120 124 1
            127 121 125 1
            128 121 126 1
            129 122 127 1
            130 122 128 1
            131 124 129 1
            132 124 130 2
            133 125 131 1
            134 126 132 2
            135 127 133 1
            136 131 134 2
            137 131 135 1
            138 133 136 2
            139 133 137 1
            140 134 138 1
            141 135 139 2
            142 136 140 1
            143 137 141 2
            144 138 142 2
            145 140 143 2
            146 142 144 1
            147  81  84 1
            148 126 128 1
            149 139 142 1
            150 141 143 1
            151 108 145 1
            152 103 146 1
            153 146 147 1
            154 146 148 2


entry: C00841
name: --- - Xanthotoxol - 8-Hydroxyfuranocoumarin
formula: C11H6O4
kcf:
ATOM        15
            1   C8y C    21.6690  -16.2016
            2   C8y C    21.7576  -14.8082
            3   C8y C    22.8138  -16.9647
            4   O7x O    20.4050  -16.8047
            5   C8x C    23.0080  -14.1881
            6   C8x C    20.5958  -14.0109
            7   C8y C    24.0778  -16.3617
            8   O1a O    22.4316  -18.2319
            9   C8y C    19.2433  -16.0381
            10  C8y C    24.1732  -14.9717
            11  C8x C    19.3318  -14.6310
            12  O2x O    25.3793  -16.8727
            13  O7x O    18.1125  -16.5045
            14  C8x C    25.5360  -14.6207
            15  C8x C    26.2753  -15.8132
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 2
            13   10  14 1
            14   12  15 1
            15    7  10 2
            16    9  11 1
            17   14  15 2


entry: C00842
name: --- - dTDP-glucose - dTDP-D-glucose
formula: C16H26N2O16P2
kcf:
ATOM        36
            1   C1y C     3.4828   -0.0586
            2   N4y N     3.9138    1.1448
            3   O2x O     2.8241    0.4138
            4   C1x C     3.2310   -0.8345
            5   C8y C     3.2103    1.5621
            6   C8x C     4.6276    1.5621
            7   C1y C     2.1690   -0.0586
            8   C1y C     2.4207   -0.8345
            9   N4x N     3.2103    2.3828
            10  O5x O     2.5069    1.1586
            11  C8y C     4.6276    2.3828
            12  C1b C     1.4034    0.1966
            13  O1a O     1.9414   -1.4897
            14  C8y C     3.9138    2.7931
            15  C1a C     5.3241    2.7931
            16  O2b O     0.7931   -0.3414
            17  O5x O     3.9138    3.6000
            18  P1b P    -0.0172   -0.3414
            19  O2c O    -0.8276   -0.3414
            20  O1c O    -0.0207   -1.1517
            21  O3b O    -0.0172    0.4724
            22  P1b P    -1.6379   -0.3414
            23  O2b O    -2.4483   -0.3448
            24  O1c O    -1.6379   -1.1517
            25  O3b O    -1.6379    0.4724
            26  C1y C    -3.1517   -0.7552
            27  O2x O    -3.8621   -0.3448
            28  C1y C    -3.1517   -1.5759
            29  C1y C    -4.5655   -0.7552
            30  C1y C    -3.8621   -1.9862
            31  O1a O    -2.4483   -1.9759
            32  C1y C    -4.5655   -1.5759
            33  C1b C    -5.2690   -0.3448
            34  O1a O    -3.8655   -2.8034
            35  O1a O    -5.2690   -1.9759
            36  O1a O    -5.2690    0.4621
BOND        38
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36    7   8 1
            37   11  14 1
            38   30  32 1


entry: C00843
name: --- - (-)-Menthone - l-Menthone - p-Menthan-3-one
formula: C10H18O
kcf:
ATOM        11
            1   C1y C    21.4396  -16.5586
            2   C5x C    22.5606  -15.9013
            3   C1x C    20.3362  -15.9013
            4   C1c C    22.9890  -17.7266
            5   C1x C    22.5606  -14.6101
            6   O5x O    23.5941  -16.4711
            7   C1x C    20.3362  -14.6101
            8   C1a C    22.9890  -19.3046
            9   C1a C    24.2329  -17.2977
            10  C1y C    21.4396  -13.9763
            11  C1a C    20.0138  -13.2664
BOND        11
            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     4   9 1
            9     5  10 1
            10   10  11 1 #Up
            11    7  10 1


entry: C00844
name: --- - (R)-Prunasin
formula: C14H17NO6
kcf:
ATOM        21
            1   C1y C    21.7067  -16.3100
            2   O2a O    23.2396  -15.3686
            3   O2x O    20.4919  -15.6166
            4   C1y C    21.7067  -17.6965
            5   C1c C    24.5627  -16.0363
            6   C1y C    19.2961  -16.3100
            7   C1y C    20.4919  -18.3834
            8   O1a O    22.8325  -18.4534
            9   C8y C    25.2114  -14.8851
            10  C3b C    25.7648  -16.6979
            11  C1y C    19.2961  -17.6965
            12  C1b C    18.1768  -15.7566
            13  O1a O    20.4984  -19.7764
            14  C8x C    24.4801  -13.6893
            15  C8x C    26.6044  -14.8596
            16  N3a N    26.9796  -17.3594
            17  O1a O    18.1768  -18.4534
            18  O1a O    17.1209  -16.5072
            19  C8x C    25.1351  -12.4745
            20  C8x C    27.2659  -13.6194
            21  C8x C    26.6172  -12.4999
BOND        22
            1     1   2 1 #Up
            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    9  15 2
            15   10  16 3
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 2
            19   15  20 1
            20   19  21 1
            21    7  11 1
            22   20  21 2


entry: C00845
name: --- - 2-Furoyl-CoA
formula: C26H38N7O18P3S
kcf:
ATOM        55
            1   N4y N     0.6448    2.8724
            2   C1y C     0.3310    1.5690
            3   C8y C    -0.6690    2.8724
            4   C8x C     0.6448    3.6310
            5   C1y C     0.1069    0.8655
            6   O2x O    -0.2862    2.0172
            7   C8y C    -0.6690    3.6310
            8   N5x N    -1.3241    2.4897
            9   N5x N    -0.0103    4.0138
            10  C1y C    -0.6586    0.8655
            11  O1a O     0.5483    0.2586
            12  C1y C    -0.8966    1.5793
            13  C8y C    -1.3241    4.0069
            14  C8x C    -1.9759    2.8724
            15  O2b O    -1.0448    0.3276
            16  C1b C    -1.6000    1.8000
            17  N5x N    -1.9759    3.6310
            18  N1a N    -1.3276    4.7552
            19  P1b P    -1.8414    0.3345
            20  O2b O    -2.6276    1.3172
            21  O1c O    -1.7828    1.0448
            22  O1c O    -2.5759    0.3138
            23  O3b O    -1.8483   -0.4207
            24  P1b P    -3.8241    1.3035
            25  O2c O    -3.8241   -0.2828
            26  O1c O    -3.8172    2.0621
            27  O3b O    -4.5759    1.3172
            28  P1b P    -3.8172   -1.8138
            29  O2b O    -3.0379   -1.7966
            30  O1c O    -3.8310   -2.7000
            31  O3b O    -4.5724   -1.8000
            32  C1b C    -2.3897   -1.4241
            33  C1d C    -1.7414   -1.8000
            34  C1c C    -1.0931   -1.4241
            35  C1a C    -1.7483   -2.4655
            36  C1a C    -1.7586   -1.0241
            37  C5a C    -0.4414   -1.8000
            38  O1a O    -1.0931   -0.6759
            39  N1b N     0.2069   -1.4241
            40  O5a O    -0.4414   -2.5483
            41  C1b C     0.8552   -1.8000
            42  C1b C     1.5069   -1.4241
            43  C5a C     2.1552   -1.8000
            44  N1b N     2.8034   -1.4241
            45  O5a O     2.1552   -2.5483
            46  C1b C     3.4552   -1.8000
            47  C1b C     4.1034   -1.4241
            48  S2a S     4.7552   -1.8000
            49  C5a C     5.4035   -1.4241
            50  C8y C     6.0517   -1.8000
            51  O5a O     5.4035   -0.6724
            52  C8x C     6.8000   -1.8000
            53  O2x O     5.6759   -2.4483
            54  C8x C     6.8000   -3.0931
            55  C8x C     6.0483   -3.0931
BOND        58
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   52  54 1
            54   53  55 1
            55    7   9 1
            56   10  12 1
            57   14  17 1
            58   54  55 2


entry: C00846
name: --- - 3-Oxoadipate - 3-Oxoadipic acid - 3-Keto-adipate
formula: C6H8O5
kcf:
ATOM        11
            1   C5a C    -0.2966   -0.1034
            2   C1b C     0.3552    0.2724
            3   C1b C    -0.9448    0.2724
            4   O5a O    -0.2966   -0.8517
            5   C1b C     1.0035   -0.1034
            6   C6a C    -1.5931   -0.1034
            7   C6a C     1.6517    0.2724
            8   O6a O    -2.2414    0.2759
            9   O6a O    -1.5931   -0.8517
            10  O6a O     2.3000   -0.1034
            11  O6a O     1.6517    1.0241
BOND        10
            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     6   9 2
            9     7  10 1
            10    7  11 2


entry: C00847
name: --- - 4-Pyridoxate - 4-Pyridoxic acid
formula: C8H9NO4
kcf:
ATOM        13
            1   C8y C    22.7702  -16.5196
            2   C8y C    21.5530  -15.8046
            3   C8y C    24.0004  -15.8046
            4   C6a C    22.7637  -17.9236
            5   C8x C    21.5530  -14.3876
            6   C1b C    20.3421  -16.5001
            7   C8y C    24.0004  -14.3876
            8   O1a O    25.2113  -16.5001
            9   O6a O    21.5530  -18.6192
            10  O6a O    23.9746  -18.6257
            11  N5x N    22.7702  -13.6855
            12  O1a O    19.1440  -15.9527
            13  C1a C    25.2113  -13.6855
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    6  12 1
            12    7  13 1
            13    7  11 2


entry: C00848
name: --- - 6-Oxocineole - (1R,4S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-one
formula: C10H16O2
kcf:
ATOM        12
            1   C1z C     9.5699  -10.1914
            2   O2x O    10.3808  -10.3611
            3   C5x C     8.5003  -10.4387
            4   C1x C     9.3547   -9.4415
            5   C1a C    10.0779   -9.6993
            6   C1z C    10.3808  -11.0320
            7   C1x C     8.3239  -11.1149
            8   C1x C     9.0154   -9.6882
            9   C1y C     9.4462  -10.8098
            10  C1a C    10.9313  -11.3635
            11  C1a C    10.3808  -11.7252
            12  O5x O     7.8674   -9.7882
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    6  11 1
            11    7   9 1
            12    8   9 1
            13    3  12 2


entry: C00849
name: --- - Ethyl acetate
formula: C4H8O2
kcf:
ATOM        6
            1   C1a C    19.7438  -17.2319
            2   C1b C    20.9551  -16.5275
            3   O7a O    22.1667  -17.2248
            4   C7a C    23.3782  -16.5206
            5   C1a C    24.5896  -17.2179
            6   O7a O    23.3752  -15.1188
BOND        5
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     2   3 1
            5     4   6 2


entry: C00850
name: --- - Aryl sulfate
formula: C6HO4SR5
kcf:
ATOM        16
            1   S4a S     5.7873  -10.2149
            2   O2a O     5.7714  -11.0333
            3   O1d O     5.7557   -9.3445
            4   O3c O     4.9720  -10.2415
            5   O3c O     6.4884  -10.2293
            6   C8y C     5.0458  -12.2833
            7   C8y C     5.0458  -13.1167
            8   C8y C     5.7704  -13.5333
            9   C8y C     6.4907  -13.1167
            10  C8y C     6.4907  -12.2833
            11  C8y C     5.7704  -11.8667
            12  R   R     4.3232  -11.8663
            13  R   R     4.3232  -13.5337
            14  R   R     5.7714  -14.3667
            15  R   R     7.2138  -13.5328
            16  R   R     7.2138  -11.8672
BOND        16
            1     6   7 2
            2     7   8 1
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6    11   6 1
            7    11   2 1
            8     1   2 1
            9     6  12 1
            10    1   3 1
            11    7  13 1
            12    1   4 2
            13    8  14 1
            14    1   5 2
            15    9  15 1
            16   10  16 1


entry: C00852
name: --- - Chlorogenate - Chlorogenic acid
formula: C16H18O9
kcf:
ATOM        25
            1   C8y C    25.2000  -21.4200
            2   C8x C    25.2000  -22.8200
            3   C8x C    26.4124  -23.5200
            4   C8y C    27.6249  -22.8200
            5   C8y C    27.6249  -21.4200
            6   C8x C    26.4124  -20.7200
            7   O1a O    28.8560  -20.7090
            8   O1a O    28.8560  -23.5310
            9   C2b C    23.9876  -20.7200
            10  C2b C    22.7921  -21.4104
            11  C7a C    21.6047  -20.7249
            12  O7a O    20.4135  -21.4129
            13  O7a O    21.6045  -19.3202
            14  C1y C    19.2240  -20.7262
            15  C1x C    19.2238  -19.3202
            16  C1z C    18.0113  -18.6204
            17  C1x C    16.7990  -19.3205
            18  C1y C    16.7991  -20.7265
            19  C1y C    18.0116  -21.4263
            20  O1a O    15.5902  -21.4246
            21  O1a O    18.0117  -22.8198
            22  C6a C    19.2238  -17.9204
            23  O1a O    16.7989  -17.9204
            24  O6a O    19.2238  -16.5204
            25  O6a O    20.4555  -18.6318
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   14  12 1 #Up
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   18  20 1 #Down
            22   19  21 1 #Down
            23   16  22 1 #Up
            24   16  23 1 #Down
            25   22  24 1
            26   22  25 2


entry: C00853
name: --- - Cob(I)alamin - Cbl - Vitamin B12s
formula: C62H93CoN13O14P
kcf:
ATOM        91
            1   Z   Co    0.2828    1.4586 #+
            2   N1y N    -0.3241    2.0414
            3   N1y N    -0.3241    0.8207
            4   N1y N     0.9103    2.0207
            5   N1y N     0.9034    0.8345
            6   N4y N     0.9000   -2.4517
            7   C1z C    -0.8897    1.9483
            8   C2y C    -0.2310    2.6000
            9   C2y C    -0.8897    0.9034
            10  C2y C    -0.2310    0.2552
            11  C2y C     0.8000    2.5828
            12  C2y C     1.4828    1.9655
            13  C2y C     0.8000    0.2724
            14  C2y C     1.4759    0.9069
            15  C8y C     1.4345   -2.6276
            16  C8x C     0.5724   -2.9103
            17  C1z C    -1.1517    2.4621
            18  C1a C    -1.4448    1.8000
            19  C1y C    -0.7379    2.8690
            20  C2y C     0.2862    2.7897
            21  C1y C    -1.1517    0.3897
            22  C1z C    -0.7414   -0.0069
            23  C2y C     0.2862    0.0552
            24  C1z C     1.2931    2.8690
            25  C1y C     1.7138    2.4897
            26  C2x C     1.6965    1.4414
            27  C1y C     1.3000    0.0034
            28  C1z C     1.7172    0.3931
            29  C8y C     1.4345   -3.1828
            30  C8x C     1.9241   -2.3483
            31  N4y N     0.9034   -3.3586
            32  C1b C    -1.7172    2.4724
            33  C1a C    -1.3035    3.0172
            34  C1b C    -0.7276    3.4310
            35  C1a C     0.2828    3.3724
            36  C1b C    -1.7724    0.3966
            37  C1b C    -0.7448   -0.5793
            38  C1a C    -0.1966   -0.1517
            39  C1a C     0.2828   -0.5207
            40  C1b C     1.2897    3.4379
            41  C1a C     0.7345    3.0103
            42  C1b C     2.2862    2.4897
            43  C1b C     1.3552   -0.5655
            44  C1a C     2.2690    0.5414
            45  C1a C     1.9276   -0.1414
            46  C8x C     1.9241   -3.4655
            47  C8y C     2.4103   -2.6276
            48  C1y C    -1.0897   -4.7759
            49  C5a C    -2.0035    2.9586
            50  C1b C    -1.2207    3.7241
            51  C5a C    -1.9759   -0.1345
            52  C1b C    -1.2448   -0.8655
            53  C5a C     1.7828    3.7310
            54  C1b C     2.5655    2.9897
            55  C1b C     1.8724   -0.8000
            56  C8y C     2.4103   -3.1828
            57  C1a C     2.8931   -2.3483
            58  C1y C    -1.2655   -4.2483
            59  O2x O    -1.5793   -5.0586
            60  N1a N    -2.5655    2.9655
            61  O5a O    -1.7103    3.4483
            62  C5a C    -1.2138    4.2862
            63  N1a N    -2.5310   -0.2276
            64  O5a O    -1.6172   -0.5759
            65  C5a C    -1.2483   -1.4345
            66  N1a N     1.7793    4.3000
            67  O5a O     2.2759    3.4448
            68  C5a C     3.1345    2.9931
            69  C5a C     1.9276   -1.3690
            70  C1a C     2.8931   -3.4655
            71  C1y C    -1.8241   -4.2379
            72  O1a O    -0.9241   -3.7931
            73  C1y C    -2.0035   -4.7690
            74  N1a N    -1.7035    4.5759
            75  O5a O    -0.7138    4.5690
            76  N1b N    -1.7379   -1.7207
            77  O5a O    -0.7552   -1.7276
            78  N1a N     3.4241    3.4828
            79  O5a O     3.4276    2.4966
            80  N1a N     1.4690   -1.6965
            81  O5a O     2.4552   -1.6069
            82  O2b O    -2.1483   -3.7828
            83  C1b C    -2.5759   -4.9586
            84  C1b C    -1.7379   -2.3138
            85  P1b P    -2.7759   -3.5000
            86  O1a O    -2.6966   -5.5517
            87  C1c C    -2.2517   -2.6103
            88  O2b O    -2.2517   -3.1966
            89  O1c O    -3.3000   -3.1966
            90  O3b O    -3.2034   -3.9345
            91  C1a C    -2.7621   -2.3138
BOND        102
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 2
            9     3  10 1
            10    4  11 1
            11    4  12 2
            12    5  13 2
            13    5  14 1
            14    6  15 1
            15    6  16 2
            16    7  17 1
            17    7  18 1 #Down
            18    8  19 1
            19    8  20 1
            20    9  21 1
            21   10  22 1
            22   10  23 2
            23   11  24 1
            24   12  25 1
            25   12  26 1
            26   13  27 1
            27   14  28 1
            28   15  29 2
            29   15  30 1
            30   16  31 1
            31   17  32 1 #Up
            32   17  33 1 #Down
            33   19  34 1 #Down
            34   20  35 1
            35   21  36 1 #Up
            36   22  37 1 #Down
            37   22  38 1 #Up
            38   23  39 1
            39   24  40 1 #Up
            40   24  41 1 #Down
            41   25  42 1 #Down
            42   27  43 1 #Down
            43   28  44 1
            44   28  45 1
            45   29  46 1
            46   30  47 2
            47   31  48 1
            48   32  49 1
            49   34  50 1
            50   36  51 1
            51   37  52 1
            52   40  53 1
            53   42  54 1
            54   43  55 1
            55   46  56 2
            56   47  57 1
            57   48  58 1
            58   48  59 1 #Up
            59   49  60 1
            60   49  61 2
            61   50  62 1
            62   51  63 1
            63   51  64 2
            64   52  65 1
            65   53  66 1
            66   53  67 2
            67   54  68 1
            68   55  69 1
            69   56  70 1
            70   58  71 1
            71   58  72 1
            72   73  59 1 #Up
            73   62  74 1
            74   62  75 2
            75   65  76 1
            76   65  77 2
            77   68  78 1
            78   68  79 2
            79   69  80 1
            80   69  81 2
            81   71  82 1
            82   73  83 1
            83   76  84 1
            84   82  85 1
            85   83  86 1
            86   84  87 1
            87   85  88 1
            88   85  89 1
            89   85  90 2
            90   87  91 1
            91    7   9 1
            92   11  20 2
            93   13  23 1
            94   14  26 2
            95   17  19 1
            96   21  22 1
            97   24  25 1
            98   27  28 1
            99   29  31 1
            100  47  56 1
            101  71  73 1
            102  87  88 1


entry: C00854
name: --- - Cyclohexanol - Hexalin - Hexahydrophenol - Cyclohexan-1-ol
formula: C6H12O
kcf:
ATOM        7
            1   C1y C     0.0000    0.5897
            2   C1x C    -0.7207    0.1793
            3   C1x C     0.7172    0.1793
            4   O1a O     0.0034    1.4207
            5   C1x C    -0.7207   -0.6517
            6   C1x C     0.7172   -0.6517
            7   C1x C     0.0000   -1.0655
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   7 1


entry: C00855
name: --- - D-Methionine - D-2-Amino-4-(methylthio)butyric acid
formula: C5H11NO2S
kcf:
ATOM        9
            1   C1c C    24.5047  -19.4197
            2   C6a C    23.3598  -18.6719
            3   C1b C    25.7313  -18.7361
            4   N1a N    24.5455  -20.8273
            5   O6a O    22.1332  -19.3553
            6   O6a O    23.3772  -17.2641
            7   C1b C    26.9405  -19.4546
            8   S2a S    28.1672  -18.7712
            9   C1a C    29.3647  -19.4896
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1


entry: C00856
name: --- - DNA cytosine - Cytosine (in DNA)
formula: C19H29N3O14P2R2
kcf:
ATOM        40
            1   C1y C     0.6172    0.1483
            2   N4y N     1.3862    0.4069
            3   C1x C     0.3655   -0.6276
            4   O2x O    -0.0448    0.6276
            5   C8y C     2.0862    0.8172
            6   C8x C     1.3862   -0.4138
            7   C1y C    -0.4517   -0.6276
            8   C1y C    -0.6966    0.1483
            9   N5x N     2.8034    0.4069
            10  O5x O     2.0862    1.6276
            11  C8x C     2.0862   -0.8310
            12  O2b O    -0.9310   -1.2828
            13  C1b C    -1.4759    0.4034
            14  C8y C     2.8034   -0.4138
            15  P1b P    -0.9345   -2.0931
            16  O2b O    -1.6379    1.2000
            17  N1a N     3.5103   -0.8172
            18  O2b O    -0.9310   -2.9103
            19  O1c O    -1.7517   -2.0931
            20  O3b O    -0.1241   -2.0966
            21  P1b P    -1.6414    2.0172
            22  C1b C    -0.7655   -3.7034
            23  O2b O    -1.6379    2.8241
            24  O1c O    -2.4517    2.0207
            25  O3b O    -0.8241    2.0172
            26  C1y C     0.0069   -3.9586
            27  C1y C    -1.1517    3.4828
            28  O2x O     0.6586   -3.4862
            29  C1y C     0.2552   -4.7345
            30  C1y C    -1.4034    4.2621
            31  C1x C    -0.3379    3.4828
            32  C1y C     1.3172   -3.9586
            33  C1x C     1.0690   -4.7345
            34  O1a O    -0.2276   -5.3965
            35  O2x O    -0.7517    4.7310
            36  C1b C    -2.1759    4.5103
            37  C1y C    -0.0897    4.2621
            38  R   R     2.0966   -3.7034
            39  O1a O    -2.7793    3.9759
            40  R   R     0.6828    4.5103
BOND        43
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Down
            12    8  13 1 #Up
            13    9  14 2
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 2
            25   26  22 1 #Up
            26   27  23 1 #Down
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1 #Down
            34   30  35 1
            35   30  36 1 #Up
            36   31  37 1
            37   32  38 1 #Up
            38   36  39 1
            39   37  40 1 #Up
            40    7   8 1
            41   11  14 1
            42   32  33 1
            43   35  37 1


entry: C00857
name: --- - Deamino-NAD+ - Deamido-NAD+ - Deamido-NAD
formula: C21H27N6O15P2
kcf:
ATOM        44
            1   N4y N    31.3662  -15.7713
            2   C8y C    30.0919  -15.3680
            3   C1y C    31.0214  -18.0103
            4   C8x C    32.1320  -14.6782
            5   C8y C    30.0802  -14.0350
            6   N5x N    28.9169  -16.0519
            7   O2x O    29.9224  -17.2094
            8   C1y C    30.6239  -19.2672
            9   N5x N    31.3488  -13.6200
            10  C8y C    28.9052  -13.3569
            11  C8x C    27.7419  -15.3972
            12  C1y C    28.8350  -17.9869
            13  C1y C    29.2617  -19.2672
            14  O1a O    31.4130  -20.3543
            15  N5x N    27.7359  -14.0409
            16  N1a N    28.8993  -12.0883
            17  C1b C    27.3624  -17.5193
            18  O1a O    28.4842  -20.3543
            19  O2b O    26.2809  -17.4725
            20  P1b P    24.7669  -17.4668
            21  O2c O    22.9606  -17.4725
            22  O1c O    24.7669  -19.0334
            23  O3b O    24.7669  -15.9702
            24  P1b P    21.2829  -17.4668
            25  O2b O    19.8389  -17.4785
            26  O1c O    21.2887  -18.9574
            27  O3b O    21.2829  -15.9644
            28  C1b C    18.5118  -17.5309
            29  C1y C    17.2666  -17.9693
            30  O2x O    16.1501  -17.2269
            31  C1y C    16.9101  -19.3314
            32  C1y C    15.0744  -18.0628
            33  C1y C    15.5245  -19.3665
            34  O1a O    17.7109  -20.3252
            35  N5y N    13.7475  -16.7709 #+
            36  O1a O    14.7705  -20.4188
            37  C8x C    14.7764  -16.0168
            38  C8x C    12.4673  -16.0693
            39  C8y C    14.7822  -14.6665
            40  C8x C    12.4496  -14.8067
            41  C8x C    13.5838  -14.0701
            42  C6a C    15.8987  -13.9299
            43  O6a O    15.8987  -12.7373
            44  O6a O    17.0971  -14.5319
BOND        48
            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   35  38 2
            38   37  39 2
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   42  43 1
            43   42  44 2
            44    5   9 1
            45   11  15 1
            46   12  13 1
            47   32  33 1
            48   40  41 2


entry: C00858
name: --- - Formononetin
formula: C16H12O4
kcf:
ATOM        20
            1   C8y C    22.1662  -15.8631
            2   C8y C    23.3746  -16.5600
            3   C8y C    20.9384  -16.5665
            4   C8x C    22.1597  -14.4436
            5   C8x C    23.3746  -17.9541
            6   C8x C    24.5703  -15.8694
            7   C8y C    19.7107  -15.8566
            8   O5x O    20.9384  -18.0241
            9   O2x O    20.9256  -13.7403
            10  C8x C    24.5768  -18.6574
            11  C8x C    25.7788  -16.5537
            12  C8y C    19.7107  -14.4564
            13  C8x C    18.4894  -16.5728
            14  C8y C    25.7788  -17.9476
            15  C8x C    18.4894  -13.7594
            16  C8x C    17.2872  -15.8566
            17  O2a O    26.9875  -18.6381
            18  C8y C    17.2872  -14.4564
            19  C1a C    28.1894  -17.9413
            20  O1a O    16.0788  -13.7594
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20    9  12 1
            21   11  14 2
            22   16  18 2


entry: C00859
name: --- - Gibberellin A1 - Gibberellin 1
formula: C19H24O6
kcf:
ATOM        25
            1   C1z C    20.9488  -14.6130
            2   C1y C    23.1431  -14.6130
            3   C1y C    20.9488  -15.8799
            4   O7x O    20.9488  -13.3575
            5   C1x C    19.8547  -13.9851
            6   C1z C    23.1431  -15.8799
            7   C1x C    24.2431  -13.9679
            8   C1y C    22.0489  -16.5134
            9   C1z C    19.8547  -16.5192
            10  C7x C    19.4227  -15.2119
            11  C1x C    18.7662  -14.6130
            12  C1x C    24.2488  -16.5134
            13  C1x C    23.1374  -17.5155
            14  C1x C    25.3488  -14.6014
            15  C6a C    22.0489  -18.4103
            16  C1y C    18.7662  -15.8799
            17  C1a C    19.6389  -17.7690
            18  O7x O    20.4708  -15.1657
            19  C1z C    25.3546  -15.8857
            20  C2y C    25.3488  -17.5155
            21  O6a O    20.9604  -19.0322
            22  O6a O    23.2715  -19.1019
            23  O1a O    17.6777  -16.5018
            24  O1a O    26.6044  -15.8799
            25  C2a C    26.2358  -18.4025
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16    9  17 1 #Up
            17   10  18 2
            18   12  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 2
            22   16  23 1 #Up
            23   19  24 1 #Down
            24   20  25 2
            25    6   8 1
            26    9  10 1 #Down
            27   11  16 1
            28   14  19 1
            29   19  20 1 #Up


entry: C00860
name: --- - L-Histidinol
formula: C6H11N3O
kcf:
ATOM        10
            1   C8y C     6.8273   -6.9384
            2   C1b C     6.1280   -6.5391
            3   C8x C     6.8273   -7.6763
            4   N5x N     8.1017   -6.9384
            5   C1c C     5.4253   -6.9384
            6   N4x N     7.4611   -8.0411
            7   C8x C     8.1017   -7.6763
            8   C1b C     4.7253   -6.5391
            9   O1a O     4.0225   -6.9384
            10  N1a N     5.4235   -7.7634
BOND        10
            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     8   9 1
            9     6   7 1
            10    5  10 1 #Down


entry: C00861
name: --- - L-Rhamnulose
formula: C6H12O5
kcf:
ATOM        11
            1   C1c C    21.5361  -16.5200
            2   C1c C    22.7521  -17.2214
            3   C5a C    21.5361  -15.1237
            4   O1a O    20.3264  -17.2214
            5   C1c C    22.7521  -18.6175
            6   O1a O    23.9618  -16.5200
            7   C1b C    20.3264  -14.4225
            8   O5a O    22.7521  -14.4225
            9   C1a C    21.3961  -19.4590
            10  O1a O    23.9618  -19.3190
            11  O1a O    20.3264  -13.0196
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1 #Up
            9     5  10 1
            10    7  11 1


entry: C00862
name: --- - Methanofuran
formula: C34H44N4O15
kcf:
ATOM        53
            1   C8y C    -2.9379   -1.9241
            2   C8x C    -3.6862   -2.0035
            3   C1b C    -2.5621   -1.2759
            4   C8x C    -2.6345   -2.6138
            5   C8y C    -3.8379   -2.7379
            6   O2a O    -1.8138   -1.2759
            7   O2x O    -3.1966   -3.1103
            8   C1b C    -4.5241   -3.0448
            9   C8y C    -1.0621   -1.2828
            10  N1a N    -5.1310   -2.6034
            11  C8x C    -0.6828   -0.6241
            12  C8x C    -0.6931   -1.9379
            13  C8x C     0.0690   -0.6241
            14  C8x C     0.0690   -1.9345
            15  C8y C     0.4483   -1.2793
            16  C1b C     1.0966   -1.6552
            17  C1b C     1.7483   -1.2793
            18  N1b N     2.3966   -1.6552
            19  C5a C     3.0448   -1.2828
            20  C1b C     3.6931   -1.6586
            21  O5a O     3.0483   -0.5310
            22  C1b C     4.8621   -1.2931
            23  C1c C     4.8345   -0.3690
            24  N1b N     3.6931   -0.5759
            25  C6a C     4.8345    0.4172
            26  C5a C     2.9103    0.0379
            27  O6a O     5.4828    0.7897
            28  O6a O     4.2069    0.9207
            29  C1b C     2.2690   -0.3517
            30  O5a O     2.9138    0.7448
            31  C1b C     1.6138    0.0103
            32  C1c C     0.8621    0.0103
            33  N1b N    -0.3586   -0.1552
            34  C6a C     0.8621    0.7621
            35  C5a C    -1.0069    0.2207
            36  O6a O     1.5138    1.1345
            37  O6a O     0.2103    1.1345
            38  C1b C    -1.6552   -0.1552
            39  O5a O    -1.0069    0.9690
            40  C1b C    -2.3069    0.2207
            41  C1c C    -2.3034    1.9655
            42  C1c C    -1.6552    2.3414
            43  C6a C    -2.9552    2.3414
            44  C1b C    -1.0035    1.9655
            45  C6a C    -1.6552    3.0897
            46  O6a O    -2.9517    3.0897
            47  O6a O    -3.6034    1.9621
            48  C1b C    -0.3552    2.3414
            49  O6a O    -1.0035    3.4621
            50  O6a O    -2.3069    3.4621
            51  C6a C     0.4552    2.0310
            52  O6a O     0.6379    1.4000
            53  O6a O     1.1035    2.4103
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   11  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   23  24 1 #Up
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   26  30 2
            30   29  31 1
            31   32  31 1 #Up
            32   32  33 1 #Up
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 2
            37   35  38 1
            38   35  39 2
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 1
            43   42  44 1
            44   42  45 1
            45   43  46 1
            46   43  47 2
            47   44  48 1
            48   45  49 1
            49   45  50 2
            50   48  51 1
            51   51  52 1
            52   51  53 2
            53    5   7 1
            54   14  15 2


entry: C00864
name: --- - Pantothenate - Pantothenic acid - (R)-Pantothenate
formula: C9H17NO5
kcf:
ATOM        15
            1   C1c C    23.8085  -15.1444
            2   C1d C    22.5915  -15.8432
            3   C5a C    25.0197  -15.8432
            4   O1a O    23.8085  -13.7469
            5   C1b C    21.3804  -15.1444
            6   C1a C    21.3804  -16.5477
            7   C1a C    23.8085  -16.5477
            8   N1b N    26.2250  -15.1444
            9   O5a O    25.0197  -17.2408
            10  O1a O    20.1633  -15.8432
            11  C1b C    27.4421  -15.8432
            12  C1b C    28.6534  -15.1444
            13  C6a C    29.8645  -15.8432
            14  O6a O    31.0815  -15.1444
            15  O6a O    29.8645  -17.2408
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2


entry: C00865
name: --- - Phospholipid
formula: C5H6O8PR3
kcf:
ATOM        17
            1   P1b P     1.0483   -1.2345
            2   O2b O     0.1379   -0.7138
            3   O2b O     0.5345   -2.0276
            4   O1c O     1.5621   -0.4034
            5   O3b O     2.0172   -1.8138
            6   C1b C     0.1379    0.0517
            7   R   R    -0.2276   -1.9862
            8   C1c C    -0.5207    0.4310
            9   O7a O    -1.1793    0.0517
            10  C1b C    -0.5207    1.1931
            11  C7a C    -1.8414    0.4310
            12  O7a O     0.1379    1.5759
            13  O7a O    -2.5000    0.0483
            14  R   R    -1.8379    1.1931
            15  C7a C     0.8000    1.1931
            16  O7a O     0.8000    0.4310
            17  R   R     1.4552    1.5759
BOND        16
            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     8   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 2
            16   15  17 1


entry: C00868
name: --- - tRNA uridine
formula: C14H20N2O12PR(C5H8O6PR)n
kcf:
ATOM        43
            1   C1y C     3.0379   -2.7103
            2   N4y N     3.6172   -2.1276
            3   O2x O     2.3759   -2.2310
            4   C1y C     2.8000   -3.4690
            5   C8y C     3.6138   -1.3103
            6   C8x C     4.3241   -2.5345
            7   C1y C     1.7241   -2.7000
            8   C1y C     1.9759   -3.4690
            9   O1a O     3.2793   -4.1172
            10  N4x N     4.3241   -0.9000
            11  O5x O     2.9069   -0.9000
            12  C8x C     5.0310   -2.1276
            13  C1b C     1.1724   -1.8897
            14  O1a O     1.4241   -4.3414
            15  C8y C     5.0310   -1.3069
            16  O2b O     0.5414   -1.8897
            17  O5x O     5.7379   -0.8966
            18  P1b P    -1.0724   -1.8828
            19  O2b O    -1.0724   -1.0724
            20  O1c O    -1.0724   -2.6897
            21  O3b O    -1.8793   -1.8828
            22  C1y C    -0.5000   -0.0241
            23  C1y C    -0.7517    0.7448
            24  C1y C     0.3241   -0.0241
            25  O2x O    -0.1069    1.2172
            26  C1b C    -1.1448    1.5586
            27  C1y C     0.5586    0.7310
            28  O1a O     0.8000   -0.6724
            29  O2b O    -1.9517    1.5586
            30  R   R     1.3310    0.9793
            31  P1b P    -3.2931    1.5586
            32  O2b O    -3.2931    2.3690
            33  O1c O    -3.2931    0.7552
            34  O3b O    -4.0966    1.5586
            35  C1y C    -3.2897    3.1724
            36  C1y C    -3.5448    3.9414
            37  C1y C    -2.4655    3.1724
            38  O2x O    -2.8966    4.4138
            39  C1b C    -3.9241    4.7207
            40  C1y C    -2.2310    3.9310
            41  O1a O    -1.9862    2.5207
            42  O1a O    -4.7345    4.7207
            43  R   R    -1.4552    4.1759
BOND        46
            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   22  19 1 #Down
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 1 #Up
            26   24  27 1
            27   24  28 1 #Down
            28   26  29 1
            29   27  30 1 #Up
            30   29  31 1
            31   31  32 1
            32   31  33 1
            33   31  34 2
            34   35  32 1 #Down
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1 #Up
            39   37  40 1
            40   37  41 1 #Down
            41   39  42 1
            42   40  43 1 #Up
            43    7   8 1
            44   12  15 1
            45   25  27 1
            46   38  40 1


entry: C00869
name: --- - 2-Oxooctadecanoic acid - 2-Oxostearate
formula: C18H34O3
kcf:
ATOM        21
            1   C1b C    27.0128  -16.5368
            2   C1b C    28.2224  -15.8354
            3   C1b C    25.8031  -15.8354
            4   C1b C    29.4384  -16.5368
            5   C1b C    24.5871  -16.5368
            6   C5a C    30.6481  -15.8354
            7   C1b C    23.3774  -15.8354
            8   C6a C    31.8576  -16.5368
            9   O5a O    30.6481  -14.4392
            10  C1b C    22.1614  -16.5368
            11  O6a O    31.8576  -18.1429
            12  O6a O    33.0738  -15.8354
            13  C1b C    20.9518  -15.8354
            14  C1b C    19.7421  -16.5368
            15  C1b C    18.5261  -15.8354
            16  C1b C    17.3164  -16.5368
            17  C1b C    16.1069  -15.8354
            18  C1b C    14.8907  -16.5368
            19  C1b C    13.6813  -15.8354
            20  C1b C    12.4716  -16.5368
            21  C1a C    11.2556  -15.8354
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 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12   10  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


entry: C00870
name: --- - 4-Nitrophenol - p-Nitrophenol - PNP - Niphen - 4-Hydroxynitrobenzene
formula: C6H5NO3
kcf:
ATOM        10
            1   C8y C     0.0000   -0.3828
            2   N2b N    -0.0034   -1.1310 #+
            3   C8x C    -0.6483    0.0000
            4   C8x C     0.6586    0.0000
            5   O3a O     0.6414   -1.5138
            6   O0  O    -0.6517   -1.5103 #-
            7   C8x C    -0.6483    0.7586
            8   C8x C     0.6586    0.7586
            9   C8y C     0.0000    1.1345
            10  O1a O    -0.0034    1.8828
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10    8   9 1


entry: C00871
name: --- - Alkylated DNA
formula: C10H17O8PR2(C5H8O5PR)n
kcf:
ATOM        33
            1   C1y C     0.0448    0.4793
            2   C1y C     0.2724   -0.2345
            3   O2x O     0.6448    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    -0.9241   -1.5828
            14  O3b O     0.5793   -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     0.9241   -3.8828
            19  C1y C    -1.4069    3.5483
            20  C1y C     1.6379   -4.1172
            21  C1y C    -1.6345    4.2621
            22  C1x C    -0.6552    3.5483
            23  O2x O     2.2379   -3.6793
            24  C1y C     1.8621   -4.8310
            25  O2x O    -1.0310    4.6931
            26  C1b C    -2.3448    4.4897
            27  C1y C    -0.4241    4.2621
            28  C1y C     2.8448   -4.1172
            29  C1x C     2.6138   -4.8310
            30  O1a O     1.4207   -5.4345
            31  O1a O    -2.9000    4.0000
            32  R   R     0.2862    4.4897
            33  R   R     3.5552   -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: C00872
name: --- - Aminomalonate
formula: C3H5NO4
kcf:
ATOM        8
            1   C1c C    22.1200  -16.5514
            2   C6a C    23.3303  -15.8562
            3   C6a C    20.9097  -15.8562
            4   N1a N    22.1200  -18.0248
            5   O6a O    24.5407  -16.5580
            6   O6a O    23.3303  -14.5228
            7   O6a O    20.9097  -14.5228
            8   O6a O    19.6993  -16.5580
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2


entry: C00873
name: --- - Angiotensin I
formula: C62H89N17O14
comment: Human angiotensin I is illustrated.
kcf:
ATOM        93
            1   C1c C    11.4656  -17.6240
            2   N1b N    10.2917  -16.9462
            3   C5a C     9.1176  -17.6240
            4   C1c C     7.9416  -16.9450
            5   O5a O     9.1176  -18.9826
            6   C1b C     6.7632  -17.6253
            7   N1a N     7.9416  -15.5926
            8   C6a C     5.5895  -16.9477
            9   O6a O     4.4136  -17.6266
            10  O6a O     5.5896  -15.5926
            11  C1b C    11.4657  -18.9826
            12  C1b C    12.6390  -19.6600
            13  C1b C    12.6388  -21.0178
            14  N1b N    13.8123  -21.6973
            15  C2c C    13.8107  -23.0533
            16  N1a N    14.9842  -23.7327
            17  N2a N    12.6398  -23.7274
            18  C1y C    29.1487  -17.6106
            19  N1y N    27.8114  -17.6106
            20  C1x C    27.3983  -18.8824
            21  C1x C    28.4801  -19.6685
            22  C1x C    29.5620  -18.8824
            23  C5a C    26.6534  -16.9421
            24  C1c C    25.4954  -17.6106
            25  N1b N    24.3374  -16.9421
            26  C5a C    23.1793  -17.6106
            27  C1c C    22.0212  -16.9421
            28  N1b N    20.8632  -17.6106
            29  C5a C    19.7051  -16.9421
            30  O5a O    26.6534  -15.6048
            31  C1b C    25.4954  -20.9978
            32  C8y C    26.6570  -21.6684
            33  C8x C    26.7970  -23.0007
            34  N5x N    28.1072  -23.2793
            35  C8x C    28.7771  -22.1192
            36  N4x N    27.8806  -21.1237
            37  O5a O    23.1793  -18.9512
            38  C1c C    22.0212  -14.9273
            39  C1b C    23.1809  -14.2576
            40  C1a C    20.8640  -14.2591
            41  C1a C    23.1809  -12.9206
            42  C1c C    18.5148  -17.6295
            43  O5a O    19.7050  -15.5905
            44  N1b N    17.3353  -16.9487
            45  C5a C    16.1618  -17.6240
            46  C1c C    14.9878  -16.9462
            47  N1b N    13.8139  -17.6240
            48  C5a C    12.6399  -16.9462
            49  O5a O    16.1609  -18.9795
            50  C1c C    14.9878  -15.0462
            51  C1a C    13.8126  -14.3676
            52  C1a C    16.1605  -14.3692
            53  O5a O    12.6399  -15.5904
            54  C1b C    18.5149  -19.3238
            55  C8y C    19.6909  -20.0024
            56  C8x C    19.6910  -21.3578
            57  C8x C    20.8653  -22.0358
            58  C8y C    22.0398  -21.3576
            59  C8x C    22.0396  -20.0022
            60  C8x C    20.8650  -19.3244
            61  O1a O    23.2314  -22.0458
            62  C5a C    30.3068  -16.9421
            63  N1b N    31.4648  -17.6106
            64  C1c C    32.6228  -16.9421
            65  C1b C    33.7809  -17.6106
            66  O5a O    30.3068  -15.6048
            67  C8y C    34.9416  -16.9406
            68  C8x C    36.1017  -17.6104
            69  C8x C    37.2598  -16.9418
            70  C8x C    37.2598  -15.6045
            71  C8x C    36.0998  -14.9347
            72  C8x C    34.9416  -15.6034
            73  C5a C    32.6228  -14.9082
            74  N1b N    33.7829  -14.2383
            75  O5a O    31.4667  -14.2406
            76  C1c C    33.7829  -12.8678
            77  C1b C    32.5874  -12.1775
            78  C5a C    35.0009  -12.1645
            79  N1b N    36.1967  -12.8549
            80  C1c C    37.3756  -12.1741
            81  C8y C    32.5873  -10.7867
            82  C8x C    33.7094   -9.9713
            83  N4x N    33.2805   -8.6521
            84  C8x C    31.8934   -8.6523
            85  N5x N    31.4650   -9.9716
            86  O5a O    35.0012  -10.7867
            87  C6a C    38.6149  -12.8896
            88  C1b C    37.3758  -10.7869
            89  C1c C    38.6093  -10.0748
            90  C1a C    39.8155  -10.7712
            91  C1a C    38.6093   -8.6856
            92  O6a O    39.8128  -12.1979
            93  O6a O    38.6150  -14.2882
BOND        97
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 1 #Down
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1 #Up
            28   28  29 1
            29   23  30 2
            30   24  31 1 #Down
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36   32  36 1
            37   26  37 2
            38   27  38 1
            39   38  39 1
            40   38  40 1 #Up
            41   39  41 1
            42   29  42 1
            43   29  43 2
            44   42  44 1 #Down
            45   44  45 1
            46   45  46 1
            47   46  47 1 #Up
            48   47  48 1
            49   45  49 2
            50   46  50 1
            51   50  51 1
            52   50  52 1
            53   48  53 2
            54   42  54 1
            55   54  55 1
            56   55  56 2
            57   56  57 1
            58   57  58 2
            59   58  59 1
            60   59  60 2
            61   55  60 1
            62   58  61 1
            63    1  48 1 #Down
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   62  66 2
            68   65  67 1
            69   67  68 2
            70   68  69 1
            71   69  70 2
            72   70  71 1
            73   71  72 2
            74   67  72 1
            75   73  74 1
            76   73  75 2
            77   64  73 1 #Down
            78   18  62 1 #Down
            79   76  74 1 #Up
            80   76  77 1
            81   76  78 1
            82   78  79 1
            83   79  80 1
            84   77  81 1
            85   81  82 2
            86   82  83 1
            87   83  84 1
            88   84  85 2
            89   81  85 1
            90   78  86 2
            91   80  87 1
            92   80  88 1 #Up
            93   88  89 1
            94   89  90 1
            95   89  91 1
            96   87  92 1
            97   87  93 2


entry: C00875
name: --- - Cephalosporin
formula: C8H8N2O3SR2
kcf:
ATOM        16
            1   N1y N    -0.2276    0.0000
            2   C1y C    -0.2276    0.8172
            3   C2y C     0.4690   -0.4103
            4   C5x C    -1.0586    0.0172
            5   C1y C    -1.0586    0.8207
            6   S2x S     0.4690    1.2207
            7   C2y C     1.1793    0.0000
            8   C6a C     0.4690   -1.2172
            9   O5x O    -1.6345   -0.5483
            10  N1b N    -2.1276    1.2655
            11  C1x C     1.1793    0.8172
            12  C1b C     1.8793   -0.4034
            13  O6a O    -0.2345   -1.6172
            14  O6a O     1.1690   -1.6207
            15  R   R    -2.8103    0.8517
            16  R   R     2.5724    0.0034
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16    4   5 1
            17    7  11 1


entry: C00876
name: --- - Coenzyme F420
formula: C29H36N5O18P
kcf:
ATOM        53
            1   C8x C     5.4583   -0.4875
            2   C8y C     5.4583   -1.3125
            3   C8x C     6.1745   -1.7250
            4   C8x C     6.1745   -0.0750
            5   C8y C     6.8865   -0.4875
            6   C8y C     6.8830   -1.3125
            7   N4y N     7.5957   -1.7280
            8   C8x C     7.6028   -0.0781
            9   C8y C     8.3155   -0.4936
            10  C8y C     8.3080   -1.3164
            11  N5x N     9.0169   -1.7343
            12  C8y C     9.7332   -1.3293
            13  N4x N     9.7407   -0.5065
            14  C8y C     9.0318   -0.0886
            15  O1a O     4.7441   -1.7254
            16  O5x O     9.0392    0.7363
            17  O5x O    10.4439   -1.7483
            18  C1b C     7.1833   -2.4375
            19  C1c C     7.5958   -3.1500
            20  C1c C     7.5917   -3.9750
            21  C1c C     7.5875   -4.8000
            22  C1b C     7.5833   -5.6250
            23  O1a O     8.4208   -3.1500
            24  O1a O     8.4167   -3.9750
            25  O1a O     8.4125   -4.8000
            26  O2b O     8.2957   -6.0411
            27  P1b P     9.1167   -6.0375
            28  O2b O     9.9417   -6.0375
            29  O3b O     9.1125   -5.2125
            30  O1c O     9.1125   -6.8625
            31  C1c C    10.6625   -5.6208
            32  C5a C    11.3833   -6.0375
            33  N1b N    12.1042   -5.6208
            34  C1c C    12.8250   -6.0375
            35  C1b C    13.5458   -5.6208
            36  C1b C    14.2667   -6.0375
            37  C5a C    14.9875   -5.6208
            38  N1b N    15.7083   -6.0375
            39  C1c C    16.4292   -5.6208
            40  C1b C    17.1500   -6.0375
            41  C1a C    10.6625   -4.7958
            42  O5a O    11.3792   -6.8625
            43  C6a C    12.8208   -6.8625
            44  O6a O    12.1043   -7.2714
            45  O6a O    13.5332   -7.2786
            46  O5a O    14.9833   -4.7958
            47  C6a C    16.4292   -4.7958
            48  O6a O    17.1436   -4.3833
            49  O6a O    15.7147   -4.3833
            50  C1b C    17.8647   -5.6254
            51  C6a C    18.5789   -6.0382
            52  O6a O    19.2936   -5.6261
            53  O6a O    18.5785   -6.8632
BOND        55
            1     9  10 1
            2    22  26 1
            3    10  11 2
            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 2
            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: C00877
name: --- - Crotonoyl-CoA - Crotonyl-CoA - 2-Butenoyl-CoA - trans-But-2-enoyl-CoA - But-2-enoyl-CoA
formula: C25H40N7O17P3S
kcf:
ATOM        53
            1   N4y N     0.7724    2.1552
            2   C1y C    -0.1000    1.5655
            3   C8y C     2.0828    2.1552
            4   C8x C     0.7724    2.9138
            5   C1y C    -0.3276    0.8621
            6   O2x O    -0.7207    2.0138
            7   C8y C     2.0828    2.9138
            8   N5x N     2.7345    1.7724
            9   N5x N     1.4276    3.2966
            10  C1y C    -1.0931    0.8621
            11  O1a O     0.1138    0.2552
            12  C1y C    -1.3310    1.5759
            13  C8y C     2.7345    3.2897
            14  C8x C     3.3931    2.1552
            15  O2b O    -1.5310    0.2517
            16  C1b C    -2.0345    1.7966
            17  N5x N     3.3931    2.9138
            18  N1a N     2.7310    4.0414
            19  P1b P    -2.2759    0.3276
            20  O2b O    -3.0586    1.3138
            21  O1c O    -2.2172    1.0414
            22  O1c O    -3.0069    0.3103
            23  O3b O    -2.2793   -0.4241
            24  P1b P    -4.2552    1.3000
            25  O2c O    -4.2621   -0.3345
            26  O1c O    -4.2483    2.1586
            27  O3b O    -5.0103    1.3138
            28  P1b P    -4.2586   -1.8172
            29  O2b O    -3.4793   -1.8035
            30  O1c O    -4.2517   -2.5552
            31  O3b O    -5.0138   -1.8035
            32  C1b C    -2.8310   -1.4276
            33  C1d C    -2.1828   -1.8035
            34  C1c C    -1.5345   -1.4276
            35  C1a C    -2.1828   -2.5517
            36  C1a C    -2.1897   -0.9724
            37  C5a C    -0.8828   -1.8035
            38  O1a O    -1.5345   -0.6793
            39  N1b N    -0.2345   -1.4276
            40  O5a O    -0.8828   -2.5517
            41  C1b C     0.4172   -1.8035
            42  C1b C     1.0655   -1.4276
            43  C5a C     1.7138   -1.8035
            44  N1b N     2.3655   -1.4276
            45  O5a O     1.7138   -2.5517
            46  C1b C     3.0138   -1.8035
            47  C1b C     3.6621   -1.4276
            48  S2a S     4.3138   -1.8035
            49  C5a C     4.9621   -1.4276
            50  C2b C     5.6103   -1.8035
            51  O5a O     4.9621   -0.6759
            52  C2b C     6.2621   -1.4276
            53  C1a C     6.9103   -1.8035
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: C00878
name: --- - D-Arabinonate
formula: C5H10O6
kcf:
ATOM        11
            1   C1c C    22.0986  -16.1824
            2   C1c C    22.0986  -14.7809
            3   C1c C    22.0986  -17.5902
            4   C6a C    22.1413  -13.3729
            5   O1a O    20.6971  -14.7679
            6   C1b C    22.0986  -18.9917
            7   O6a O    23.3682  -12.6948
            8   O6a O    20.9334  -12.6626
            9   O1a O    20.8844  -19.6956
            10  O1a O    23.4850  -16.1825
            11  O1a O    23.4850  -17.5903
BOND        10
            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 2
            8     6   9 1
            9     1  10 1
            10    3  11 1


entry: C00879
name: --- - D-Galactarate - D-Mucic acid - D-Galactaric acid
formula: C6H10O8
kcf:
ATOM        14
            1   C1c C    22.8216  -16.6663
            2   C1c C    21.4184  -16.6663
            3   C1c C    24.2180  -16.6663
            4   O1a O    22.8216  -15.2633
            5   C1c C    20.0220  -16.6663
            6   O1a O    21.4184  -15.2633
            7   C6a C    25.2092  -15.6752
            8   O1a O    24.2180  -18.2029
            9   C6a C    19.0308  -15.6752
            10  O1a O    20.0220  -18.2029
            11  O6a O    26.5607  -16.0421
            12  O6a O    24.8423  -14.3238
            13  O6a O    19.3977  -14.3238
            14  O6a O    17.6793  -16.0421
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     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    9  14 2


entry: C00880
name: --- - D-Galactonate - D-Galactonic acid
formula: C6H12O7
kcf:
ATOM        13
            1   C1c C    22.1402  -15.4403
            2   C1c C    22.1402  -16.8436
            3   C1c C    22.1402  -14.0434
            4   O1a O    20.7432  -15.4403
            5   C1c C    22.1402  -18.2405
            6   O1a O    20.7432  -16.8436
            7   C6a C    22.1402  -12.6399
            8   O1a O    23.5434  -14.0434
            9   C1b C    22.1402  -19.6438
            10  O1a O    23.5434  -18.2405
            11  O6a O    23.3568  -11.9447
            12  O6a O    20.9299  -11.9447
            13  O1a O    20.9299  -20.3453
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 1
            10    7  11 1
            11    7  12 2
            12    9  13 1


entry: C00881
name: --- - Deoxycytidine - 2'-Deoxycytidine
formula: C9H13N3O4
kcf:
ATOM        16
            1   C1y C    -0.2655   -0.0103
            2   N4y N     0.5207    0.2414
            3   O2x O    -0.9414    0.5000
            4   C1x C    -0.5103   -0.7759
            5   C8y C     1.1207   -0.3207
            6   C8x C     0.7069    1.0379
            7   C1y C    -1.6069    0.0034
            8   C1y C    -1.3483   -0.7759
            9   N5x N     1.9138   -0.0862
            10  O5x O     0.9379   -1.1310
            11  C8x C     1.4966    1.2828
            12  C1b C    -2.3966    0.2552
            13  O1a O    -1.6035   -1.5828
            14  C8y C     2.0931    0.7138
            15  O1a O    -3.0069   -0.3000
            16  N1a N     2.8931    0.9483
BOND        17
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 2
            14   12  15 1
            15   14  16 1
            16    7   8 1
            17   11  14 1


entry: C00882
name: --- - Dephospho-CoA
formula: C21H35N7O13P2S
kcf:
ATOM        44
            1   N4y N     1.4207    2.5759
            2   C8y C     0.1069    2.5759
            3   C1y C     1.1069    1.2724
            4   C8x C     1.4207    3.3345
            5   C8y C     0.1069    3.3345
            6   N5x N    -0.5483    2.1931
            7   O2x O     0.4897    1.7207
            8   C1y C     0.8828    0.5690
            9   N5x N     0.7655    3.7172
            10  C8y C    -0.5483    3.7103
            11  C8x C    -1.2000    2.5759
            12  C1y C    -0.1241    1.2828
            13  C1y C     0.1172    0.5690
            14  O1a O     1.3241   -0.0379
            15  N5x N    -1.2000    3.3345
            16  N1a N    -0.5517    4.4586
            17  C1b C    -0.8241    1.5035
            18  O1a O    -0.2690    0.0310
            19  O2b O    -1.8517    1.0207
            20  P1b P    -3.0483    1.0069
            21  O2c O    -3.0483   -0.5828
            22  O1c O    -3.0414    1.7655
            23  O3b O    -3.8000    1.0207
            24  P1b P    -3.0414   -2.1103
            25  O2b O    -2.2621   -2.0966
            26  O1c O    -3.0552   -2.9966
            27  O3b O    -3.7966   -2.0966
            28  C1b C    -1.6138   -1.7207
            29  C1d C    -0.9655   -2.0966
            30  C1c C    -0.3172   -1.7207
            31  C1a C    -0.9724   -2.7621
            32  C1a C    -0.9828   -1.3207
            33  C5a C     0.3345   -2.0966
            34  O1a O    -0.3172   -0.9724
            35  N1b N     0.9828   -1.7207
            36  O5a O     0.3345   -2.8448
            37  C1b C     1.6310   -2.0966
            38  C1b C     2.2828   -1.7207
            39  C5a C     2.9310   -2.0966
            40  N1b N     3.5793   -1.7207
            41  O5a O     2.9310   -2.8448
            42  C1b C     4.2310   -2.0966
            43  C1b C     4.8793   -1.7207
            44  S1a S     5.5310   -2.0966
BOND        46
            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   28  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 1
            34   33  35 1
            35   33  36 2
            36   35  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   39  41 2
            41   40  42 1
            42   42  43 1
            43   43  44 1
            44    5   9 1
            45   11  15 1
            46   12  13 1


entry: C00883
name: --- - Galactomannan - Galactomannoglycan
formula: C18H32O16
kcf:
ATOM        34
            1   C1y C     1.4000   -0.3897
            2   C1y C     1.4000    0.3655
            3   O2a O     0.7483   -0.7655
            4   C1y C     2.0517   -0.7759
            5   C1b C     0.7517    0.7414
            6   O2x O     2.0517    0.7414
            7   C1y C     0.1000   -1.1414
            8   C1y C     2.7103   -0.3897
            9   O1a O     2.0483   -1.5241
            10  O2a O     0.4828    1.4862
            11  C1y C     2.7103    0.3655
            12  O2x O    -0.5586   -0.7655
            13  C1y C     0.1000   -1.9000
            14  O1a O     3.3586   -0.7655
            15  C1y C    -0.2483    1.6448
            16  O1a O     3.3586    0.7448
            17  C1y C    -1.2069   -1.1414
            18  C1y C    -0.5586   -2.2828
            19  O1a O     0.7517   -2.2724
            20  O2x O    -0.6276    2.3000
            21  C1y C    -0.6345    0.9897
            22  C1y C    -1.2069   -1.9000
            23  C1b C    -1.8552   -0.7655
            24  O1a O    -0.5586   -3.0345
            25  C1y C    -1.3793    2.3034
            26  C1y C    -1.3931    0.9897
            27  O1a O    -0.2586    0.3379
            28  O1a O    -1.8586   -2.2724
            29  O1a O    -2.5069   -1.1414
            30  C1y C    -1.7621    1.6483
            31  C1b C    -1.7517    2.9552
            32  O1a O    -1.7759    0.3448
            33  O1a O    -2.5103    1.6586
            34  O1a O    -1.3724    3.6034
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            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 #Up
            14   15  10 1 #Down
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   13  19 1 #Up
            19   15  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1 #Up
            24   20  25 1
            25   21  26 1
            26   21  27 1 #Down
            27   22  28 1 #Down
            28   23  29 1
            29   25  30 1
            30   25  31 1 #Up
            31   26  32 1 #Up
            32   30  33 1 #Up
            33   31  34 1
            34    8  11 1
            35   18  22 1
            36   26  30 1


