# compounds

entry: C02780
name: --- - 2,5-Didehydro-D-gluconate - 2,5-Diketogluconic acid
formula: C6H8O7
kcf:
ATOM        13
            1   C1c C     4.0710  -11.9141
            2   C1c C     4.7889  -12.3279
            3   C5a C     3.3565  -12.3279
            4   O1a O     4.0710  -11.0858
            5   C5a C     5.5069  -11.9141
            6   O1a O     4.7889  -13.1561
            7   C6a C     2.6385  -11.9141
            8   O5a O     3.3565  -13.1561
            9   C1b C     6.2172  -12.3279
            10  O5a O     5.5069  -11.0858
            11  O6a O     1.9240  -12.3279
            12  O6a O     2.6385  -11.0858
            13  O1a O     6.9352  -11.9141
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    7  12 2
            12    9  13 1


entry: C02781
name: --- - 2-Deoxy-D-galactose
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C    -0.3931    0.4517
            2   C1y C    -0.3931   -0.3793
            3   O2x O     0.3276    0.8690
            4   C1b C    -1.1069    0.8621
            5   C1y C     0.3276   -0.7897
            6   O1a O    -1.1069   -0.7931
            7   C1y C     1.0414    0.4517
            8   O1a O    -1.8241    0.4517
            9   C1x C     1.0414   -0.3793
            10  O1a O     0.3276   -1.6138
            11  O1a O     1.7621    0.8690
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7   9 1


entry: C02782
name: --- - 2-Deoxy-D-gluconate
formula: C6H12O6
kcf:
ATOM        12
            1   C1c C    15.3203  -14.7556
            2   C1b C    14.6023  -15.1694
            3   C1c C    16.0348  -15.1694
            4   O1a O    15.3203  -13.9273
            5   C6a C    13.8844  -14.7556
            6   C1c C    16.7527  -14.7556
            7   O1a O    16.0348  -15.9977
            8   O6a O    13.1698  -15.1694
            9   O6a O    13.8844  -13.9273
            10  C1b C    17.4630  -15.1694
            11  O1a O    18.1845  -14.7556
            12  O1a O    16.7458  -13.9250
BOND        11
            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     5   8 1
            8     5   9 2
            9     6  10 1
            10   10  11 1
            11    6  12 1 #Down


entry: C02783
name: --- - 2-Deoxy-L-arabinose
formula: C5H10O4
kcf:
ATOM        9
            1   C1y C    18.4100  -15.4425
            2   C1y C    17.1954  -14.7356
            3   C1x C    19.6246  -14.7356
            4   O1a O    18.4100  -16.8372
            5   C1x C    17.1954  -13.3410
            6   O1a O    15.9806  -15.4297
            7   C1y C    19.6246  -13.3410
            8   O2x O    18.4100  -12.6406
            9   O1a O    20.8394  -12.6406
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
            8     7   9 1 #Down
            9     7   8 1


entry: C02784
name: --- - 2-Fluorobenzoyl-CoA
formula: C28H39FN7O17P3S
kcf:
ATOM        57
            1   N4y N     0.0690    2.3172
            2   C1y C    -0.6310    2.1310
            3   C8y C     0.6345    1.8690
            4   C8x C     0.3310    2.9931
            5   C1y C    -0.8483    1.4586
            6   O2x O    -1.2138    2.5621
            7   C8y C     1.2483    2.2621
            8   N5x N     0.6759    1.1483
            9   N5x N     1.0517    2.9621
            10  C1y C    -1.5793    1.4586
            11  O1a O    -0.4172    0.8793
            12  C1y C    -1.8035    2.1414
            13  C8y C     1.8931    1.9414
            14  C8x C     1.3241    0.8172
            15  O2b O    -1.9379    0.9448
            16  C1b C    -2.4793    2.3552
            17  N5x N     1.9345    1.2172
            18  N1a N     2.5172    2.3034
            19  P1b P    -2.7034    0.9483
            20  O2b O    -3.4517    1.8897
            21  O1c O    -3.4069    0.9310
            22  O1c O    -2.7069    0.2276
            23  O3b O    -2.7621    1.7310
            24  P1b P    -4.6552    1.3759
            25  O2c O    -4.6552   -0.0793
            26  O1c O    -4.6655    2.0793
            27  O3b O    -5.3759    1.3828
            28  P1b P    -4.6552   -1.5621
            29  O2b O    -3.8759   -1.5621
            30  O1c O    -4.6621   -2.3414
            31  O3b O    -5.3690   -1.5621
            32  C1b C    -3.2034   -1.1690
            33  C1d C    -2.5310   -1.5586
            34  C1c C    -1.8517   -1.1621
            35  C1a C    -2.5276   -2.3379
            36  C1a C    -2.5345   -0.7759
            37  C5a C    -1.2241   -1.5241
            38  O1a O    -1.8552   -0.3828
            39  N1b N    -0.5483   -1.1310
            40  O5a O    -1.2276   -2.3069
            41  C1b C     0.1241   -1.5207
            42  C1b C     0.7966   -1.1276
            43  C5a C     1.4690   -1.5172
            44  N1b N     2.1483   -1.1241
            45  O5a O     1.4655   -2.3000
            46  C1b C     2.8241   -1.5138
            47  C1b C     3.4966   -1.1207
            48  S2a S     4.1724   -1.5103
            49  C5a C     4.8448   -1.1138
            50  C8y C     5.5310   -1.5069
            51  O5a O     4.8414   -0.3345
            52  C8y C     6.2103   -1.1069
            53  C8x C     5.5345   -2.2931
            54  C8x C     6.8966   -1.4966
            55  X   F     6.2069   -0.3172
            56  C8x C     6.2207   -2.6862
            57  C8x C     6.9000   -2.2862
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 2
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   56  57 2


entry: C02785
name: --- - 3-Hydroxy-vitamin K - 3-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone
formula: C31H48O3
kcf:
ATOM        34
            1   C8y C     8.7154  -14.0999
            2   C8y C     8.7154  -15.5139
            3   C5x C     9.9391  -13.3860
            4   C8x C     7.4916  -13.4066
            5   C5x C     9.9458  -16.2211
            6   C8x C     7.4916  -16.2279
            7   C1z C    11.1696  -14.0932
            8   O5x O     9.9322  -11.9924
            9   C8x C     6.2882  -14.0999
            10  C1y C    11.1832  -15.5208
            11  O5x O     9.9458  -17.6148
            12  C8x C     6.2882  -15.5139
            13  C1b C    12.3730  -13.3929
            14  O1a O    11.2329  -12.6996
            15  C1a C    12.3864  -16.2142
            16  C2b C    13.5830  -14.0863
            17  C2c C    14.7864  -13.3793
            18  C1b C    16.0033  -14.0727
            19  C1a C    14.7864  -11.9856
            20  C1b C    17.2067  -13.3724
            21  C1b C    18.4168  -14.0591
            22  C1c C    19.6201  -13.3588
            23  C1b C    20.8302  -14.0524
            24  C1a C    19.6134  -11.9651
            25  C1b C    22.0337  -13.3452
            26  C1b C    23.2436  -14.0388
            27  C1c C    24.4470  -13.3385
            28  C1b C    25.6572  -14.0319
            29  C1a C    24.4401  -11.9448
            30  C1b C    26.8604  -13.3249
            31  C1b C    28.0775  -14.0183
            32  C1c C    29.2807  -13.3182
            33  C1a C    30.4909  -14.0047
            34  C1a C    29.2740  -11.9245
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14   10  15 1
            15   13  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 1
            22   22  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1 #Down
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34    7  10 1
            35    9  12 1


entry: C02786
name: --- - 2-Lysophosphatidate
formula: C8H12O10PR2
kcf:
ATOM        21
            1   P1b P    17.3809  -16.6222
            2   O2b O    15.9775  -16.6222
            3   O2b O    18.7778  -16.6222
            4   O3b O    17.3809  -15.2254
            5   O3b O    17.3809  -18.0258
            6   C1b C    15.2823  -15.4121
            7   C1b C    19.4794  -17.8391
            8   C1c C    13.8788  -15.4121
            9   C1c C    20.8829  -17.8391
            10  C1b C    13.1772  -14.2018
            11  O1a O    13.1772  -16.6222
            12  C1b C    21.5782  -16.6222
            13  O1a O    21.5782  -19.0492
            14  O7a O    13.8788  -12.9852
            15  O7a O    22.9815  -16.6222
            16  C7a C    13.1772  -11.7749
            17  C7a C    23.6833  -15.4121
            18  O7a O    13.8788  -10.5646
            19  R   R    11.7802  -11.7749
            20  O7a O    22.9815  -14.2018
            21  R   R    25.0801  -15.4121
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            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
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   16  19 1
            19   17  20 2
            20   17  21 1


entry: C02787
name: --- - 2-Methylpropanamine - 2-Methyl-1-propanamine - Isobutylamine
formula: C4H11N
kcf:
ATOM        5
            1   C1c C    -0.2862    0.0000
            2   C1b C     0.4276    0.4138
            3   C1a C    -1.0000    0.4138
            4   C1a C    -0.2862   -0.8241
            5   N1a N     1.1448    0.0000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1


entry: C02788
name: --- - 2-trans-Hexadecenal
formula: C16H30O
kcf:
ATOM        17
            1   C1b C    18.4100  -14.4419
            2   C1b C    17.2006  -15.1431
            3   C1b C    19.6194  -15.1431
            4   C1b C    15.9849  -14.4419
            5   C1b C    20.8351  -14.4419
            6   C1b C    14.7756  -15.1431
            7   C1b C    22.0444  -15.1431
            8   C1b C    13.5662  -14.4419
            9   C1b C    23.2538  -14.4419
            10  C1b C    12.3505  -15.1431
            11  C2b C    24.4695  -15.1431
            12  C1b C    11.1412  -14.4419
            13  C2b C    25.6788  -14.4419
            14  C1b C     9.9255  -15.1431
            15  C4a C    26.8945  -15.1431
            16  C1a C     8.7161  -14.4419
            17  O4a O    28.1039  -14.4419
BOND        16
            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 2
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 2


entry: C02789
name: --- - 3'-Extranucleotides
formula: C10H17O10PR2(C5H8O6PR)n
kcf:
ATOM        36
            1   C1y C     0.0931   -0.3276
            2   C1y C    -0.1655    0.4517
            3   C1y C     0.9241   -0.3276
            4   O2b O    -0.4103   -1.0276
            5   O2x O     0.4931    0.9276
            6   C1b C    -0.9828    0.7172
            7   C1y C     1.1621    0.4379
            8   O1a O     1.4138   -0.9931
            9   P1b P    -0.4138   -1.8862
            10  O2b O    -1.1621    1.8862
            11  R   R     1.9483    0.6862
            12  O2b O     0.4483   -1.8862
            13  O1c O    -0.4172   -2.7483
            14  O3b O    -1.2759   -1.8828
            15  P1b P    -1.9690    1.8828
            16  C1b C     0.6207   -3.0552
            17  O2b O    -1.9621    2.6862
            18  O1c O    -1.9724    1.0724
            19  O3b O    -2.7724    1.8862
            20  C1y C     1.4379   -3.3241
            21  C1y C    -1.4862    3.3448
            22  C1y C     1.6931   -4.1034
            23  O2x O     2.1000   -2.8483
            24  C1y C    -1.7414    4.1138
            25  C1y C    -0.6552    3.3448
            26  C1y C     2.5276   -4.1034
            27  O1a O     1.1862   -4.7966
            28  C1y C     2.7621   -3.3345
            29  O2x O    -1.0862    4.5897
            30  C1b C    -2.5103    4.3586
            31  C1y C    -0.4138    4.1034
            32  O1a O    -0.1655    2.6793
            33  O1a O     3.0207   -4.7690
            34  R   R     3.5828   -3.0621
            35  O1a O    -3.1103    3.8103
            36  R   R     0.3724    4.3448
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1


entry: C02791
name: --- - 3,4-Dichloroaniline
formula: C6H5Cl2N
kcf:
ATOM        9
            1   C8y C    19.0067  -15.4537
            2   C8y C    17.7849  -16.1639
            3   C8x C    19.0067  -14.0464
            4   X   Cl   20.2158  -16.1511
            5   C8x C    16.5822  -15.4537
            6   X   Cl   17.7849  -17.5584
            7   C8y C    17.7849  -13.3556
            8   C8x C    16.5822  -14.0464
            9   N1a N    17.7849  -11.9609
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7   8 2


entry: C02792
name: --- - 3-Fluorobenzoyl-CoA
formula: C28H39FN7O17P3S
kcf:
ATOM        57
            1   N4y N     0.0690    2.3724
            2   C1y C    -0.6310    2.1862
            3   C8y C     0.6345    1.9241
            4   C8x C     0.3310    3.0483
            5   O2x O    -1.2172    2.6172
            6   C1y C    -0.8483    1.5138
            7   C8y C     1.2483    2.3172
            8   N5x N     0.6759    1.2034
            9   N5x N     1.0517    3.0172
            10  C1y C    -1.8035    2.1966
            11  C1y C    -1.5793    1.5138
            12  O1a O    -0.4172    0.9345
            13  C8y C     1.8931    1.9966
            14  C8x C     1.3241    0.8724
            15  C1b C    -2.4793    2.4103
            16  O2b O    -1.9379    1.0000
            17  N5x N     1.9345    1.2724
            18  N1a N     2.5172    2.3586
            19  O2b O    -3.4517    1.9448
            20  P1b P    -2.7034    1.0035
            21  P1b P    -4.6552    1.4310
            22  O1c O    -3.4069    0.9862
            23  O1c O    -2.7069    0.2828
            24  O3b O    -2.7621    1.7862
            25  O2c O    -4.6552   -0.0241
            26  O1c O    -4.6655    2.1345
            27  O3b O    -5.3759    1.4379
            28  P1b P    -4.6586   -1.5069
            29  O2b O    -3.8759   -1.5069
            30  O1c O    -4.6621   -2.2862
            31  O3b O    -5.3690   -1.5069
            32  C1b C    -3.2034   -1.1103
            33  C1d C    -2.5310   -1.5035
            34  C1c C    -1.8517   -1.1069
            35  C1a C    -2.5276   -2.2828
            36  C1a C    -2.5345   -0.7207
            37  C5a C    -1.2241   -1.4690
            38  O1a O    -1.8552   -0.3276
            39  N1b N    -0.5483   -1.0759
            40  O5a O    -1.2276   -2.2517
            41  C1b C     0.1241   -1.4655
            42  C1b C     0.7966   -1.0724
            43  C5a C     1.4690   -1.4621
            44  N1b N     2.1483   -1.0690
            45  O5a O     1.4655   -2.2448
            46  C1b C     2.8241   -1.4586
            47  C1b C     3.4966   -1.0655
            48  S2a S     4.1690   -1.4552
            49  C5a C     4.8448   -1.0586
            50  C8y C     5.5276   -1.4517
            51  O5a O     4.8414   -0.2793
            52  C8x C     5.5345   -2.2379
            53  C8x C     6.2103   -1.0517
            54  C8y C     6.2207   -2.6310
            55  C8x C     6.8966   -1.4414
            56  C8x C     6.9000   -2.2310
            57  X   F     6.2241   -3.4172
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   52  54 1
            54   53  55 2
            55   54  56 2
            56   54  57 1
            57    7   9 1
            58   10  11 1
            59   14  17 1
            60   55  56 1


entry: C02793
name: --- - 2-Hydroxy-vitamin K - 2-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone
formula: C31H48O3
kcf:
ATOM        34
            1   C8y C     8.8278  -15.4402
            2   C8y C     8.8278  -14.0406
            3   C5x C    10.0786  -16.1434
            4   C8x C     7.6107  -16.1503
            5   C5x C    10.0449  -13.3306
            6   C8x C     7.6107  -13.3510
            7   C1z C    11.2755  -15.4469
            8   O5x O    10.0855  -17.7054
            9   C8x C     6.4072  -15.4402
            10  C1y C    11.2687  -14.0337
            11  O5x O    10.0380  -11.9444
            12  C8x C     6.4072  -14.0406
            13  C1a C    12.4789  -16.1434
            14  O1a O    11.2687  -16.9277
            15  C1b C    12.4656  -13.3306
            16  C2b C    13.6689  -14.0202
            17  C2c C    14.8658  -13.3239
            18  C1b C    16.0694  -14.0135
            19  C1a C    14.8590  -11.9378
            20  C1b C    17.2661  -13.3104
            21  C1b C    18.4697  -14.0000
            22  C1c C    19.6732  -13.3035
            23  C1b C    20.8768  -13.9865
            24  C1a C    19.6666  -11.9174
            25  C1b C    22.0737  -13.2900
            26  C1b C    23.2771  -13.9798
            27  C1c C    24.4740  -13.2833
            28  C1b C    25.6775  -13.9663
            29  C1a C    24.4671  -11.8903
            30  C1b C    26.8742  -13.2698
            31  C1b C    28.0778  -13.9594
            32  C1c C    29.2747  -13.2563
            33  C1a C    30.4782  -13.9459
            34  C1a C    29.2678  -11.8701
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14   10  15 1
            15   15  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 1
            22   22  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1 #Down
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34    7  10 1
            35    9  12 1


entry: C02794
name: --- - 3-Hydroxykynurenine - 3-Hydroxy-DL-kynurenine
formula: C10H12N2O4
kcf:
ATOM        16
            1   C8y C     0.7586    0.1793
            2   C8y C     0.7586   -0.6448
            3   C5a C     0.0448    0.5931
            4   C8x C     1.4759    0.5931
            5   C8y C     1.4759   -1.0586
            6   N1a N     0.0448   -1.0586
            7   C1b C    -0.6690    0.1793
            8   O5a O     0.0448    1.4172
            9   C8x C     2.1862    0.1793
            10  C8x C     2.1862   -0.6448
            11  O1a O     1.4759   -1.8828
            12  C1c C    -1.3828    0.5931
            13  C6a C    -2.1000    0.1828
            14  N1a N    -1.3828    1.4172
            15  O6a O    -2.8138    0.5931
            16  O6a O    -2.1000   -0.6448
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16    9  10 1


entry: C02796
name: --- - 3-Methyleneoxindole
formula: C9H7NO
kcf:
ATOM        11
            1   C8y C    17.8404  -15.5458
            2   C8y C    17.8404  -14.2215
            3   N1x N    18.9841  -16.2079
            4   C8x C    16.6908  -16.2140
            5   C2y C    20.1277  -14.2215
            6   C8x C    16.6908  -13.5655
            7   C5x C    20.1277  -15.5458
            8   C8x C    15.5591  -15.5458
            9   C2a C    21.0548  -13.2946
            10  C8x C    15.5591  -14.2215
            11  O5x O    21.2655  -16.1960
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 2
            11    5   7 1
            12    8  10 1


entry: C02797
name: --- - 3-Oxo-5beta-steroid
formula: C19H30O
kcf:
ATOM        20
            1   C1y C    18.5570  -14.4534
            2   C1y C    19.7731  -15.1562
            3   C1z C    17.3474  -15.1627
            4   C1x C    18.5444  -13.0410
            5   C1y C    20.9953  -14.4407
            6   C1x C    19.7157  -16.6320
            7   C1y C    17.3474  -16.5559
            8   C1x C    16.1441  -14.4723
            9   C1a C    17.3410  -13.7821
            10  C1x C    19.7666  -12.3317
            11  C1z C    21.0016  -13.0283
            12  C1x C    22.3316  -14.8714
            13  C1x C    18.5697  -17.2526
            14  C1x C    16.1441  -17.2590
            15  C1x C    14.9472  -15.1627
            16  C1x C    22.3443  -12.5977
            17  C1a C    20.9953  -11.6478
            18  C1x C    23.1612  -13.7503
            19  C5x C    14.9472  -16.5559
            20  O5x O    13.7501  -17.2399
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 2
            20    7  13 1
            21   10  11 1
            22   15  19 1
            23   16  18 1


entry: C02798
name: --- - 3-Phosphonopyruvate
formula: C3H5O6P
kcf:
ATOM        10
            1   P1b P    -1.0207    0.1621
            2   C1b C    -0.3069   -0.2517
            3   O1c O    -1.7345   -0.2517
            4   O1c O    -1.0207    0.9862
            5   O3b O    -0.8069   -0.6345
            6   C5a C     0.4069    0.1621
            7   C6a C     1.1207   -0.2517
            8   O5a O     0.4069    0.9862
            9   O6a O     1.8379    0.1621
            10  O6a O     1.1207   -1.0759
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     6   8 2
            8     7   9 1
            9     7  10 2


entry: C02800
name: --- - 4,5-Dioxopentanoate - 4-Oxoglutarate semialdehyde
formula: C5H6O4
kcf:
ATOM        9
            1   C5a C    17.1978  -14.3909
            2   C1b C    18.4148  -15.0864
            3   C4a C    15.9871  -15.0864
            4   O5a O    17.1978  -12.9872
            5   C1b C    19.6255  -14.3909
            6   O4a O    14.7765  -14.3909
            7   C6a C    20.8359  -15.0864
            8   O6a O    20.8617  -16.4967
            9   O6a O    22.0466  -14.3844
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 1
            8     7   9 2


entry: C02801
name: --- - 4-Aminobutanoyl-CoA
formula: C25H43N8O17P3S
kcf:
ATOM        54
            1   N4y N     0.3690    2.0897
            2   C1y C    -0.2931    1.9103
            3   C8y C     0.9103    1.6621
            4   C8x C     0.6172    2.7310
            5   O2x O    -0.8483    2.3207
            6   C1y C    -0.5000    1.2724
            7   C8y C     1.4897    2.0345
            8   N5x N     0.9483    0.9759
            9   N5x N     1.3069    2.7000
            10  C1y C    -1.4069    1.9207
            11  C1y C    -1.1931    1.2724
            12  O1a O    -0.0897    0.7207
            13  C8y C     2.1034    1.7310
            14  C8x C     1.5655    0.6621
            15  C1b C    -2.0483    2.1207
            16  O2b O    -1.5345    0.7828
            17  N5x N     2.1414    1.0414
            18  N1a N     2.6966    2.0724
            19  O2b O    -2.9724    1.6828
            20  P1b P    -2.2621    0.7897
            21  P1b P    -4.1172    1.1931
            22  O1c O    -2.9310    0.7724
            23  O1c O    -2.2655    0.1034
            24  O3b O    -2.3172    1.5310
            25  O2c O    -4.1172   -0.1897
            26  O1c O    -4.1276    1.8621
            27  O3b O    -4.8000    1.2000
            28  P1b P    -4.1172   -1.5966
            29  O2b O    -3.3759   -1.5966
            30  O1c O    -4.1207   -2.3379
            31  O3b O    -4.7966   -1.5966
            32  C1b C    -2.7379   -1.2241
            33  C1d C    -2.0966   -1.5931
            34  C1c C    -1.4552   -1.2172
            35  C1a C    -2.0966   -2.3345
            36  C1a C    -2.1000   -0.8517
            37  C5a C    -0.8552   -1.5621
            38  O1a O    -1.4586   -0.4759
            39  N1b N    -0.2172   -1.1897
            40  O5a O    -0.8586   -2.3034
            41  C1b C     0.4241   -1.5586
            42  C1b C     1.0621   -1.1862
            43  C5a C     1.7035   -1.5552
            44  N1b N     2.3448   -1.1793
            45  O5a O     1.6965   -2.2966
            46  C1b C     2.9897   -1.5517
            47  C1b C     3.6276   -1.1759
            48  S2a S     4.2690   -1.5483
            49  C5a C     4.9069   -1.1724
            50  C1b C     5.5448   -1.5448
            51  O5a O     4.9034   -0.4310
            52  C1b C     6.1862   -1.1690
            53  C1b C     6.8241   -1.5414
            54  N1a N     7.4759   -1.1655
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C02802
name: --- - 4-Fluorobenzoyl-CoA
formula: C28H39FN7O17P3S
kcf:
ATOM        57
            1   N4y N     0.2345    2.1448
            2   C1y C    -0.4931    1.9483
            3   C8y C     0.8276    1.6759
            4   C8x C     0.5103    2.8517
            5   C1y C    -0.7207    1.2448
            6   O2x O    -1.1069    2.3966
            7   C8y C     1.4690    2.0862
            8   N5x N     0.8724    0.9172
            9   N5x N     1.2655    2.8138
            10  C1y C    -1.4862    1.2448
            11  O1a O    -0.2724    0.6379
            12  C1y C    -1.7207    1.9586
            13  C8y C     2.1448    1.7483
            14  C8x C     1.5517    0.5724
            15  O2b O    -1.8621    0.7069
            16  C1b C    -2.4276    2.1793
            17  N5x N     2.1862    0.9931
            18  N1a N     2.7966    2.1276
            19  P1b P    -2.6621    0.7138
            20  O2b O    -3.4448    1.6965
            21  O1c O    -3.4000    0.6931
            22  O1c O    -2.6655   -0.0414
            23  O3b O    -2.7241    1.5310
            24  P1b P    -4.7034    1.1586
            25  O2c O    -4.7034   -0.3621
            26  O1c O    -4.7138    1.8966
            27  O3b O    -5.4586    1.1655
            28  P1b P    -4.7069   -1.9138
            29  O2b O    -3.8897   -1.9138
            30  O1c O    -4.7103   -2.7310
            31  O3b O    -5.4517   -1.9138
            32  C1b C    -3.1862   -1.5035
            33  C1d C    -2.4828   -1.9103
            34  C1c C    -1.7724   -1.4966
            35  C1a C    -2.4793   -2.7276
            36  C1a C    -2.4862   -1.0931
            37  C5a C    -1.1138   -1.8759
            38  O1a O    -1.7759   -0.6828
            39  N1b N    -0.4103   -1.4655
            40  O5a O    -1.1172   -2.6931
            41  C1b C     0.2931   -1.8724
            42  C1b C     0.9966   -1.4621
            43  C5a C     1.7035   -1.8690
            44  N1b N     2.4103   -1.4552
            45  O5a O     1.6965   -2.6862
            46  C1b C     3.1172   -1.8655
            47  C1b C     3.8241   -1.4517
            48  S2a S     4.5276   -1.8621
            49  C5a C     5.2310   -1.4483
            50  C8y C     5.2276   -0.6241
            51  O5a O     5.9483   -1.8552
            52  C8x C     5.9414   -0.2103
            53  C8x C     4.5103   -0.2172
            54  C8x C     5.9345    0.6172
            55  C8x C     4.5069    0.6069
            56  C8y C     5.2172    1.0241
            57  X   F     5.2138    1.8483
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 2
            52   50  53 1
            53   52  54 1
            54   53  55 2
            55   54  56 2
            56   56  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   55  56 1


entry: C02803
name: --- - 4-Nitroacetophenone - p-Nitroacetophenone
formula: C8H7NO3
kcf:
ATOM        12
            1   C8y C    18.4100  -13.3604
            2   C5a C    18.4100  -12.0400
            3   C8x C    17.2054  -14.0587
            4   C8x C    19.6338  -14.0587
            5   C1a C    19.6146  -11.3415
            6   O5a O    17.1991  -11.3480
            7   C8x C    17.2054  -15.4685
            8   C8x C    19.6338  -15.4685
            9   C8y C    18.4100  -16.1796
            10  N2b N    18.4100  -17.5763 #+
            11  O3a O    19.7481  -18.5548
            12  O0  O    17.1225  -18.5548 #-
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10   10  11 2
            11   10  12 1
            12    8   9 1


entry: C02804
name: --- - 5-Hydroxypentanoate
formula: C5H10O3
kcf:
ATOM        8
            1   C1b C    19.5984  -13.7582
            2   C1b C    18.3871  -14.4539
            3   C6a C    20.8160  -14.4539
            4   C1b C    17.1760  -13.7582
            5   O6a O    20.8097  -15.8584
            6   O6a O    22.0273  -13.7516
            7   C1b C    15.9582  -14.4539
            8   O1a O    14.7471  -13.7582
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1


entry: C02805
name: --- - 5-Oxoprolyl-peptide
formula: C7H9N2O4R
kcf:
ATOM        14
            1   C1y C     0.8724    0.0448
            2   C5a C     0.1552    0.4586
            3   N1x N     0.9586   -0.7793
            4   C1x C     1.6276    0.3793
            5   N1b N    -0.5621    0.0414
            6   O5a O     0.1552    1.2897
            7   C5x C     1.7655   -0.9517
            8   C1x C     2.1793   -0.2345
            9   C1c C    -1.2793    0.4586
            10  O5x O     2.1000   -1.7103
            11  C6a C    -1.9966    0.0414
            12  R   R    -1.2793    1.2897
            13  O6a O    -2.7103    0.4586
            14  O6a O    -1.9966   -0.7862
BOND        14
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14    7   8 1


entry: C02806
name: --- - 8-Hydroxykaempferol
formula: C15H10O7
kcf:
ATOM        22
            1   C8y C    16.5992  -14.4640
            2   C8y C    16.5992  -15.8726
            3   O2x O    17.8223  -13.7469
            4   C8y C    15.3763  -13.7660
            5   C8y C    17.8286  -16.5834
            6   C8y C    15.3763  -16.5834
            7   C8y C    19.0515  -14.4575
            8   C8y C    14.1725  -14.4640
            9   O1a O    15.3763  -12.4465
            10  C8y C    19.0259  -15.8661
            11  O5x O    17.8414  -17.9727
            12  C8x C    14.1725  -15.8726
            13  O1a O    15.3763  -17.9792
            14  C8y C    20.2553  -13.7532
            15  O1a O    12.9624  -13.7660
            16  O1a O    20.2362  -16.5578
            17  C8x C    21.4654  -14.4447
            18  C8x C    20.2490  -12.3702
            19  C8x C    22.6692  -13.7532
            20  C8x C    21.4463  -11.6594
            21  C8y C    22.6564  -12.3509
            22  O1a O    23.8602  -11.6466
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     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   14  17 1
            17   14  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22    7  10 2
            23    8  12 1
            24   20  21 2


entry: C02807
name: --- - Acenaphthenequinone - Acenaphthoquinone - 1,2-Diketoacenaphthene
formula: C12H6O2
kcf:
ATOM        14
            1   C8y C    28.7701  -20.7605
            2   C8y C    27.5741  -20.0842
            3   C8y C    29.9600  -20.0717
            4   C8y C    28.7701  -22.1383
            5   C5x C    27.9247  -18.6941
            6   C8x C    26.3906  -20.7605
            7   C5x C    29.6155  -18.6941
            8   C8x C    31.1622  -20.7544
            9   C8x C    27.5741  -22.8333
            10  C8x C    29.9725  -22.8333
            11  O5x O    27.0919  -17.6170
            12  C8x C    26.3906  -22.1383
            13  O5x O    30.4483  -17.6232
            14  C8x C    31.1435  -22.1320
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    5   7 1
            15    9  12 2
            16   10  14 2


entry: C02808
name: --- - Acetylblasticidin S
formula: C19H28N8O6
kcf:
ATOM        33
            1   C1y C    23.1845  -15.7988
            2   N4y N    23.7743  -14.1316
            3   O2x O    22.0409  -15.1488
            4   C2x C    23.1845  -17.1050
            5   C8y C    24.8997  -13.4575
            6   C8x C    22.6186  -13.4575
            7   C1y C    20.9093  -15.7988
            8   C2x C    22.0409  -17.7670
            9   N5x N    24.8997  -12.1334
            10  O5x O    26.0374  -14.1075
            11  C8x C    22.6186  -12.1334
            12  C1y C    20.9093  -17.1050
            13  C6a C    19.7777  -15.1427
            14  C8y C    23.7683  -11.4773
            15  N1b N    19.7418  -18.2666
            16  O6a O    19.7777  -13.8366
            17  O6a O    18.6402  -15.8048
            18  N1a N    23.7743  -10.1712
            19  C5a C    17.6953  -18.2666
            20  C1b C    17.0453  -17.1289
            21  O5a O    17.0393  -19.3979
            22  C1c C    15.7332  -17.1289
            23  C1b C    15.0832  -15.9914
            24  N1b N    15.0771  -18.2604
            25  C1b C    13.7712  -15.9914
            26  C5a C    12.9466  -18.2425
            27  N1c N    12.8201  -14.8718
            28  C1a C    12.4469  -19.4281
            29  O5a O    12.4530  -17.1591
            30  C2c C    11.5141  -14.8659
            31  C1a C    13.9823  -13.8496
            32  N1a N    10.8641  -13.7343
            33  N2a N    10.8580  -15.9975
BOND        34
            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 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Up
            13    9  14 2
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   27  31 1
            31   30  32 1
            32   30  33 2
            33    8  12 1
            34   11  14 1


entry: C02809
name: --- - Albendazole S-oxide
formula: C12H15N3O3S
kcf:
ATOM        19
            1   C8y C    18.1243  -14.8382
            2   C8y C    18.1243  -13.5032
            3   C8x C    16.9653  -15.5119
            4   N5x N    20.4363  -14.8382
            5   N4x N    19.2773  -12.8297
            6   C8x C    16.9653  -12.8419
            7   C8y C    15.8244  -14.8382
            8   C8y C    20.4363  -13.5032
            9   C8x C    15.8244  -13.5032
            10  S4a S    14.6775  -15.4876
            11  N1b N    22.1994  -12.8081
            12  C1b C    13.5366  -14.8261
            13  O3c O    14.6715  -16.8104
            14  C7a C    23.2703  -13.5396
            15  C1b C    12.3898  -15.4816
            16  O7a O    24.4112  -12.8843
            17  O7a O    23.2703  -14.8625
            18  C1a C    11.2489  -14.8139
            19  C1a C    25.6981  -13.5458
BOND        20
            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     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 1
            19    5   8 1
            20    7   9 1


entry: C02810
name: --- - Alditol 6-phosphate
formula: C6H15O9P
kcf:
ATOM        16
            1   C1c C    19.3660  -15.1213
            2   C1c C    20.5549  -14.4359
            3   C1c C    18.1836  -14.4359
            4   O1a O    19.3660  -16.4863
            5   C1c C    21.7372  -15.1213
            6   O1a O    20.5549  -13.0646
            7   C1b C    17.0011  -15.1213
            8   O1a O    18.1836  -13.0646
            9   C1b C    22.9197  -14.4359
            10  O1a O    21.7372  -16.4863
            11  O2b O    15.8124  -14.4359
            12  O1a O    24.1084  -15.1213
            13  P1b P    14.3115  -14.4359
            14  O1c O    12.9468  -14.4359
            15  O1c O    14.3115  -13.0646
            16  O3b O    14.3115  -15.8629
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: C02811
name: --- - Anhydrotetracycline
formula: C22H22N2O7
kcf:
ATOM        31
            1   C1y C    19.6546  -14.3987
            2   C1z C    19.6372  -15.7987
            3   C1x C    18.4525  -13.6861
            4   C1y C    20.8801  -13.7154
            5   C5x C    18.4234  -16.4809
            6   C5x C    20.9093  -16.5099
            7   O1a O    19.2696  -16.9133
            8   C8y C    17.2331  -14.3753
            9   C2y C    22.0761  -14.4337
            10  N1c N    20.8275  -12.3149
            11  C8y C    17.2215  -15.7754
            12  O5x O    18.4175  -17.8869
            13  C2y C    22.0587  -15.8337
            14  O5x O    20.9560  -17.9102
            15  C8y C    16.0193  -13.6687
            16  O1a O    23.3016  -13.7503
            17  C1a C    22.0528  -11.6330
            18  C1a C    19.6254  -11.5980
            19  C8y C    16.0077  -16.4692
            20  C5a C    23.2608  -16.5449
            21  C8y C    14.8126  -14.3694
            22  C1a C    16.0251  -12.3384
            23  C8y C    14.8067  -15.7697
            24  O1a O    16.0077  -17.8754
            25  N1a N    24.4863  -15.8687
            26  O5a O    23.2434  -17.9511
            27  C8x C    13.5989  -13.6628
            28  C8y C    13.5989  -16.4692
            29  C8x C    12.3795  -14.3694
            30  C8x C    12.3795  -15.7697
            31  O1a O    13.6046  -17.8695
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 2
            21   15  22 1
            22   19  23 2
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   23  28 1
            28   27  29 2
            29   28  30 2
            30   28  31 1
            31    8  11 2
            32    9  13 2
            33   21  23 1
            34   29  30 1


entry: C02812
name: --- - Ascorbate 2-sulfate
formula: C6H8O9S
kcf:
ATOM        16
            1   C2y C    19.3328  -15.0796
            2   C2y C    17.9170  -15.0796
            3   C7x C    19.7575  -13.7669
            4   O2a O    20.1629  -16.2059
            5   C1y C    17.4728  -13.7411
            6   O1a O    17.1124  -16.2188
            7   O7x O    18.6055  -12.9302
            8   O7x O    21.0960  -13.3421
            9   S4a S    21.5594  -16.2694
            10  C1c C    16.1472  -13.3292
            11  O1d O    22.8860  -16.2694
            12  O3c O    21.5531  -14.8730
            13  O3c O    21.5531  -17.6725
            14  C1b C    15.3042  -14.4426
            15  O1a O    15.7161  -11.9971
            16  O1a O    13.9140  -14.2624
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Up
            10    9  11 1
            11    9  12 2
            12    9  13 2
            13   10  14 1
            14   10  15 1
            15   14  16 1
            16    5   7 1


entry: C02814
formula: C6H6O3
name:
--- 
- Benzene-1,2,4-triol
- Hydroxyhydroquinone
- 1,2,4-Benzenetriol
- 1,2,4-Trihydroxybenzene
- Hydroxyquinol

kcf:
ATOM        9
            1   C8y C     0.5103    0.2966
            2   C8y C    -0.1448    0.6724
            3   C8x C     0.5103   -0.4621
            4   O1a O     1.1586    0.6724
            5   C8x C    -0.7966    0.2966
            6   O1a O    -0.1483    1.4207
            7   C8y C    -0.1448   -0.8448
            8   C8x C    -0.7966   -0.4621
            9   O1a O    -0.1483   -1.5931
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7   8 2


entry: C02817
name: --- - Chlordecone alcohol
formula: C10H2Cl10O
kcf:
ATOM        21
            1   C1z C    17.1207  -13.7093
            2   C1z C    17.9131  -14.4082
            3   C1z C    18.6781  -13.7093
            4   C1z C    17.1207  -15.2613
            5   X   Cl   16.0270  -13.4727
            6   C1z C    19.4707  -14.4082
            7   C1z C    17.9131  -15.9548
            8   X   Cl   17.4083  -12.9388
            9   C1z C    18.6781  -15.2613
            10  C1z C    20.5438  -13.1755
            11  X   Cl   18.5358  -12.4947
            12  C1y C    16.1465  -16.6757
            13  X   Cl   15.8138  -15.5955
            14  C1z C    19.4707  -15.9548
            15  X   Cl   20.8615  -14.1676
            16  X   Cl   18.2103  -17.1161
            17  X   Cl   19.9480  -15.0963
            18  X   Cl   21.6556  -13.1811
            19  X   Cl   20.8796  -12.1738
            20  O1a O    15.2109  -17.4243
            21  X   Cl   20.5438  -16.4392
BOND        25
            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     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    9  17 1
            17   10  18 1
            18   10  19 1
            19   12  20 1
            20   14  21 1
            21    4   9 1
            22    6  10 1
            23    7  12 1
            24    7  14 1
            25    9  14 1


entry: C02821
name: --- - Cortisol 21-acetate - Hydrocortisone acetate - Cortell
formula: C23H32O6
kcf:
ATOM        29
            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  O7a O    35.6300  -13.5100
            26  C7a C    36.8200  -12.8100
            27  C1a C    38.0100  -13.5100
            28  O7a O    36.8200  -11.4100
            29  O1a O    34.5800  -14.9100
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     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   25  26 1
            29   26  27 1
            30   26  28 2
            31   17  22 1 #Up
            32   17  29 1 #Down


entry: C02822
name: --- - Cortisol 21-sulfate
formula: C21H30O8S
kcf:
ATOM        30
            1   C1z C     0.2828    0.2552
            2   C1y C     0.2793   -0.5138
            3   C1z C     0.9483    0.6379
            4   C1x C    -0.3897    0.6345
            5   C1a C     0.2793    1.0035
            6   C1y C    -0.3862   -0.9034
            7   C1x C     1.5931   -0.5241
            8   C1x C     1.5966    0.2621
            9   C5a C     0.9517    1.3862
            10  O1a O     1.6965    0.6379
            11  C1y C    -1.0345    0.2862
            12  C1y C    -1.0483   -0.5207
            13  C1x C    -0.3793   -1.6690
            14  C1b C     1.6828    1.8138
            15  O5a O     0.3034    1.7655
            16  O1a O    -1.7069    0.6172
            17  C1z C    -1.7035   -0.9069
            18  C1x C    -1.0414   -2.0448
            19  O2a O     2.4276    1.3517
            20  C2y C    -1.7035   -1.6655
            21  C1x C    -2.3621   -0.5310
            22  C1a C    -1.6897   -0.1310
            23  S4a S     3.1759    1.3552
            24  C2x C    -2.3621   -2.0483
            25  C1x C    -3.0103   -0.9069
            26  O1d O     3.1724    2.1034
            27  O3c O     3.9241    1.3552
            28  O3c O     3.1759    0.6034
            29  C5x C    -3.0103   -1.6655
            30  O5x O    -3.6621   -2.0379
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   23  28 2
            28   24  29 1
            29   29  30 2
            30    7   8 1
            31   11  12 1
            32   18  20 1
            33   25  29 1


entry: C02823
name: --- - Cyanocob(III)alamin - Cyanocobalamin - Dicopac - Vitamin B12 complex
formula: C63H93CoN14O14P
kcf:
ATOM        93
            1   Z   Co    4.5143   -9.7816 #3+
            2   N1y N     3.7561   -9.0510
            3   N1y N     3.7486  -10.5833
            4   N1y N     5.3051   -9.0759
            5   N1y N     5.2905  -10.5654
            6   N4y N     5.2871  -14.6754
            7   C3b C     7.0542   -9.7781
            8   C1z C     3.0546   -9.1691
            9   C2y C     3.8770   -8.3570
            10  C1y C     3.0546  -10.4797
            11  C2y C     3.8736  -11.2842
            12  C2y C     5.1594   -8.3784
            13  C2y C     6.0177   -9.1477
            14  C2y C     5.1628  -11.2594
            15  C2y C     6.0031  -10.4686
            16  C8y C     5.9534  -14.8888
            17  C8x C     4.8818  -15.2527
            18  N3a N     7.7557   -9.3680
            19  C1z C     2.7232   -8.5241
            20  C1a C     2.3523   -9.3576
            21  C1y C     3.2397   -8.0221
            22  C2y C     4.5178   -8.1147
            23  C1y C     2.7232  -11.1171
            24  C1z C     3.2397  -11.6156
            25  C2y C     4.5178  -11.5335
            26  C1z C     5.7829   -8.0255
            27  C1y C     6.3098   -8.4917
            28  C2x C     6.2884   -9.8065
            29  C1y C     5.7898  -11.6053
            30  C1z C     6.3132  -11.1171
            31  C8y C     5.9569  -15.5904
            32  C8x C     6.5660  -14.5435
            33  N4y N     5.2871  -15.8113
            34  C1b C     2.0105   -8.5165
            35  C1a C     2.5305   -7.8336
            36  C1b C     3.2542   -7.3137
            37  C1a C     4.5143   -7.3841
            38  C1b C     1.9470  -11.1137
            39  C1b C     3.2362  -12.3241
            40  C1a C     3.9156  -11.7973
            41  C1a C     4.5143  -12.2572
            42  C1b C     5.7794   -7.3026
            43  C1a C     4.7223   -6.5905
            44  C1b C     7.0182   -8.4882
            45  C1b C     5.8609  -12.3172
            46  C1a C     6.9969  -10.9314
            47  C1a C     6.5770  -11.7862
            48  C8x C     6.5660  -15.9467
            49  C8y C     7.1792  -14.8888
            50  C1y C     2.7943  -17.5888
            51  C5a C     1.6583   -7.9005
            52  C1b C     2.6375   -6.9497
            53  C5a C     1.6901  -11.7793
            54  C1b C     2.6092  -12.6915
            55  C5a C     6.3878   -6.9393
            56  C1b C     7.3746   -7.8689
            57  C1b C     6.5094  -12.6128
            58  C8y C     7.1792  -15.5904
            59  C1a C     7.7806  -14.5470
            60  C1y C     2.5802  -16.9232
            61  O2x O     2.1852  -17.9383
            62  N1a N     0.9491   -7.8971
            63  O5a O     1.6375   -7.1214
            64  C5a C     2.6409   -6.2414
            65  N1a N     0.9885  -11.8898
            66  O5a O     2.1389  -12.3207
            67  C5a C     2.6016  -13.4069
            68  N1a N     6.3878   -6.2358
            69  O5a O     7.0113   -7.2991
            70  C5a C     8.0831   -7.8654
            71  C5a C     6.5805  -13.3220
            72  C1a C     7.7806  -15.9467
            73  C1y C     1.8828  -16.9121
            74  O1a O     3.0007  -16.3527
            75  C1y C     1.6583  -17.5742
            76  N1a N     2.0319   -5.8754
            77  O5a O     3.2680   -5.8901
            78  N1b N     1.9780  -13.7598
            79  O5a O     3.2182  -13.7708
            80  N1a N     8.4470   -7.2418
            81  O5a O     8.4539   -8.4848
            82  N1a N     5.9962  -13.7315
            83  O5a O     7.2358  -13.6176
            84  O2b O     1.4725  -16.3389
            85  C1b C     0.9422  -17.8167
            86  C1b C     1.9857  -14.4931
            87  P1b P     0.6853  -15.9895
            88  O1a O     0.8428  -18.2980
            89  C1c C     1.3448  -14.8750
            90  O2b O     1.3448  -15.6083
            91  O1c O     0.0342  -15.6083
            92  O3b O     0.1551  -16.5240
            93  C1a C     0.7068  -14.5008
BOND        104
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 1
            8     2   9 2
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 2
            13    5  14 2
            14    5  15 1
            15    6  16 1
            16    6  17 2
            17    7  18 3
            18    8  19 1
            19    8  20 1 #Down
            20    9  21 1
            21    9  22 1
            22   10  23 1
            23   11  24 1
            24   11  25 2
            25   12  26 1
            26   13  27 1
            27   13  28 1
            28   14  29 1
            29   15  30 1
            30   16  31 2
            31   16  32 1
            32   17  33 1
            33   19  34 1 #Up
            34   19  35 1 #Down
            35   21  36 1 #Down
            36   22  37 1
            37   23  38 1 #Up
            38   24  39 1 #Down
            39   24  40 1 #Up
            40   25  41 1
            41   26  42 1 #Up
            42   26  43 1 #Down
            43   27  44 1 #Down
            44   29  45 1 #Down
            45   30  46 1
            46   30  47 1
            47   31  48 1
            48   32  49 2
            49   33  50 1
            50   34  51 1
            51   36  52 1
            52   38  53 1
            53   39  54 1
            54   42  55 1
            55   44  56 1
            56   45  57 1
            57   48  58 2
            58   49  59 1
            59   50  60 1
            60   50  61 1 #Up
            61   51  62 1
            62   51  63 2
            63   52  64 1
            64   53  65 1
            65   53  66 2
            66   54  67 1
            67   55  68 1
            68   55  69 2
            69   56  70 1
            70   57  71 1
            71   58  72 1
            72   60  73 1
            73   60  74 1
            74   75  61 1 #Up
            75   64  76 1
            76   64  77 2
            77   67  78 1
            78   67  79 2
            79   70  80 1
            80   70  81 2
            81   71  82 1
            82   71  83 2
            83   73  84 1
            84   75  85 1
            85   78  86 1
            86   84  87 1
            87   85  88 1
            88   86  89 1
            89   87  90 1
            90   87  91 1
            91   87  92 2
            92   89  93 1
            93    8  10 1
            94   12  22 2
            95   14  25 1
            96   15  28 2
            97   19  21 1
            98   23  24 1
            99   26  27 1
            100  29  30 1
            101  31  33 1
            102  49  58 1
            103  73  75 1
            104  89  90 1


entry: C02824
name: --- - Cyclohexylsulfamate - Cyclohexylsulfamic acid - Cylamic acid - Cyclohexylamide sulfate
formula: C6H13NO3S
kcf:
ATOM        11
            1   C1y C    17.5881  -15.2851
            2   N1b N    17.5881  -13.9810
            3   C1x C    16.4635  -15.9311
            4   C1x C    18.7306  -15.9311
            5   S4a S    19.1672  -13.0181
            6   C1x C    16.4635  -17.2471
            7   C1x C    18.7306  -17.2471
            8   O1d O    19.7576  -14.2683
            9   O3c O    20.4713  -12.3481
            10  O3c O    18.4972  -11.6823
            11  C1x C    17.5881  -17.9111
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     5   9 2
            9     5  10 2
            10    6  11 1
            11    7  11 1


entry: C02825
name: --- - Cypridina luciferin
formula: C22H27N7O
kcf:
ATOM        30
            1   C8y C    22.0682  -16.3882
            2   N4y N    20.7384  -15.9447
            3   C8y C    22.3573  -17.7631
            4   N5x N    22.8906  -15.2637
            5   C8x C    19.7039  -16.8763
            6   C8y C    20.7510  -14.5441
            7   N4x N    21.3037  -18.6818
            8   C1b C    23.6810  -18.2063
            9   C8y C    22.0875  -14.1329
            10  C8y C    19.9802  -18.2386
            11  O5x O    19.6331  -13.7090
            12  C1b C    24.7281  -17.2812
            13  C1c C    22.5373  -12.8094
            14  C8y C    18.9329  -19.1637
            15  C1b C    26.0518  -17.7181
            16  C1b C    23.9059  -12.5396
            17  C1a C    21.6120  -11.7621
            18  C8y C    17.5515  -18.8681
            19  C8x C    19.0613  -20.5708
            20  N1b N    27.0989  -16.7929
            21  C1a C    24.3555  -11.2160
            22  C8y C    16.8382  -20.0889
            23  C8x C    16.8447  -17.6473
            24  N4x N    17.7827  -21.1298
            25  C2c C    28.4226  -17.2363
            26  C8x C    15.4248  -20.0889
            27  C8x C    15.4441  -17.6410
            28  N1a N    29.4699  -16.3110
            29  N2a N    28.7052  -18.6047
            30  C8x C    14.7374  -18.8618
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   22  26 1
            26   23  27 2
            27   25  28 1
            28   25  29 2
            29   26  30 2
            30    6   9 1
            31    7  10 1
            32   22  24 1
            33   27  30 1


entry: C02827
name: --- - D-Glucose 6-sulfate
formula: C6H12O9S
kcf:
ATOM        16
            1   S4a S    15.4637  -13.8221
            2   O2a O    16.8669  -13.8350
            3   O1d O    15.4702  -12.4256
            4   O3c O    14.0606  -13.8221
            5   O3c O    15.4510  -15.2254
            6   C1b C    17.9417  -12.9340
            7   C1y C    19.1389  -13.6291
            8   C1y C    19.1389  -15.0388
            9   O2x O    20.3553  -12.9340
            10  C1y C    20.3553  -15.7339
            11  O1a O    17.9417  -15.7339
            12  C1y C    21.5783  -13.6291
            13  C1y C    21.5783  -15.0388
            14  O1a O    20.3553  -17.1306
            15  O1a O    22.7884  -12.9340
            16  O1a O    22.7884  -15.7339
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Up
            15   13  16 1 #Down
            16   12  13 1


entry: C02828
name: --- - D-Phe-Pro-Arg-CH2Cl
formula: C21H31ClN6O3
kcf:
ATOM        31
            1   C1y C     0.1517    0.2690
            2   N1y N    -0.4724   -0.1448
            3   C5a C     0.1724    1.0138
            4   C1x C     0.7448   -0.1931
            5   C5a C    -1.0862    0.2931
            6   C1x C    -0.2621   -0.8655
            7   N1b N     1.2310    1.4379
            8   O5a O    -0.4690    1.4034
            9   C1x C     0.4966   -0.8724
            10  C1c C    -1.7966    0.0414
            11  O5a O    -1.0759    0.9724
            12  C1c C     1.9517    1.0517
            13  C1b C    -2.3793    0.5379
            14  N1a N    -1.8000   -0.7069
            15  C1b C     2.1862    0.3379
            16  C5a C     2.3793    1.6586
            17  C8y C    -3.0241    0.1552
            18  C1b C     1.7552   -0.2724
            19  C1b C     3.0966    1.4586
            20  O5a O     2.1276    2.3655
            21  C8x C    -3.0241   -0.5966
            22  C8x C    -3.6724    0.5379
            23  C1b C     2.1828   -0.8828
            24  X   Cl    3.2828    0.7345
            25  C8x C    -3.6724   -0.9759
            26  C8x C    -4.3345    0.1552
            27  N1b N     1.8690   -1.5552
            28  C8x C    -4.3345   -0.5966
            29  C2c C     2.4035   -2.0828
            30  N1a N     2.2276   -2.7862
            31  N2a N     3.1448   -1.8828
BOND        32
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11   12   7 1 #Up
            12   10  13 1
            13   10  14 1 #Down
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   17  22 2
            22   18  23 1
            23   19  24 1
            24   21  25 2
            25   22  26 1
            26   23  27 1
            27   25  28 1
            28   27  29 1
            29   29  30 1
            30   29  31 2
            31    6   9 1
            32   26  28 2


entry: C02830
name: --- - Dipeptide (Xaa-Pro)
formula: C7H11N2O3R
kcf:
ATOM        13
            1   N1y N    19.1978  -14.3843
            2   C1y C    20.3156  -15.1735
            3   C1x C    19.6272  -13.0772
            4   C5a C    18.0045  -13.6960
            5   C1x C    21.4269  -14.3653
            6   C6a C    20.3156  -16.5438
            7   C1x C    21.0795  -13.0708
            8   C1c C    16.8111  -14.3843
            9   O5a O    18.0045  -12.3258
            10  O6a O    19.1220  -17.2195
            11  O6a O    21.5278  -17.2636
            12  N1a N    15.4804  -13.8350
            13  R   R    16.8111  -15.7608
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1 #Down
            12    8  13 1
            13    5   7 1


entry: C02834
name: --- - Heparin-glucosamine
formula: (C34H55N3O42S5)n
kcf:
ATOM        86
            1   C1y C     0.5690    0.3138
            2   C1y C     0.5690   -0.2207
            3   O2a O     1.0310    0.5793
            4   O2x O     0.1138    0.5793
            5   C1y C     0.1138   -0.4862
            6   N1b N     1.0310   -0.4862
            7   C1y C     1.4966    0.8517
            8   C1y C    -0.3517    0.3138
            9   C1y C    -0.3517   -0.2207
            10  O1a O     0.1138   -1.0172
            11  S4a S     1.0345   -1.0172
            12  C1y C     1.4966    1.3828
            13  C1y C     1.9586    0.5793
            14  C1b C    -0.8138    0.5793
            15  O2a O    -0.8138   -0.4862
            16  O1d O     1.1724   -1.5310
            17  O3c O     1.4931   -1.2828
            18  O3c O     0.5724   -1.2828
            19  O2x O     1.9586    1.6483
            20  C6a C     1.0310    1.6483
            21  C1y C     2.4207    0.8517
            22  O1a O     1.9586    0.0517
            23  O2a O    -1.2759    0.3138
            24  C1y C    -1.2759   -0.7517
            25  C1y C     2.4207    1.3828
            26  O6a O     0.5690    1.3828
            27  O6a O     1.0310    2.1828
            28  O2a O     2.8828    0.5793
            29  S4a S    -1.7379    0.5793
            30  O2x O    -1.7345   -0.4862
            31  C1y C    -1.2759   -1.2862
            32  O2a O     2.8828    1.6483
            33  S4a S     3.3414    0.3172
            34  O1d O    -2.1966    0.3103
            35  O3c O    -1.7379    1.1103
            36  O3c O    -1.5966    0.0655
            37  C1y C    -2.1966   -0.7517
            38  C1y C    -1.7345   -1.5483
            39  O1a O    -0.8138   -1.5483
            40  C1y C     3.3414    1.9138
            41  O1d O     3.4793   -0.2034
            42  O3c O     3.8034    0.0483
            43  O3c O     2.8793    0.0448
            44  C1y C    -2.1966   -1.2862
            45  C6a C    -2.6621   -0.4862
            46  O1a O    -1.7310   -2.0862
            47  C1y C     3.3414    2.4483
            48  C1y C     3.8069    1.6483
            49  O2a O    -2.6621   -1.5483
            50  O6a O    -3.1241   -0.7517
            51  O6a O    -2.6621    0.0517
            52  O2x O     3.8069    2.7172
            53  C1b C     2.8828    2.7172
            54  C1y C     4.2655    1.9138
            55  O1a O     3.8069    1.1172
            56  C1y C    -3.1241   -1.8172
            57  C1y C     4.2655    2.4483
            58  O2a O     2.4207    2.4483
            59  N1b N     4.7276    1.6483
            60  C1y C    -3.1241   -2.3517
            61  O2x O    -3.5828   -1.5483
            62  O1a O     4.7276    2.7138
            63  S4a S     1.9586    2.7172
            64  C5a C     5.1862    1.3828
            65  C1y C    -3.5828   -2.6172
            66  N1b N    -2.6621   -2.6172
            67  C1y C    -4.0448   -1.8172
            68  Z   *     5.5000    2.4483
            69  O1d O     1.4966    2.4483
            70  O3c O     1.9586    3.2483
            71  O3c O     2.0966    2.2000
            72  C1a C     5.6483    1.6517
            73  O5a O     5.1862    0.8517
            74  C1y C    -4.0448   -2.3517
            75  O1a O    -3.5828   -3.1483
            76  C5a C    -2.1966   -2.8828
            77  C1b C    -4.5069   -1.5483
            78  O1a O    -4.5069   -2.6172
            79  C1a C    -1.7379   -2.6138
            80  O5a O    -2.1966   -3.4138
            81  O2a O    -4.9690   -1.8172
            82  S4a S    -5.4310   -1.5483
            83  O1d O    -5.8931   -1.8172
            84  O1d O    -5.4310   -1.0172
            85  O3c O    -5.2966   -2.0655
            86  Z   *    -6.6276   -1.5483
BOND        90
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 1 #Down
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1
            23   24  15 1 #Up
            24   19  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 1 #Down
            28   23  29 1
            29   24  30 1
            30   24  31 1
            31   25  32 1 #Up
            32   28  33 1
            33   29  34 1
            34   29  35 2
            35   29  36 2
            36   30  37 1
            37   31  38 1
            38   31  39 1 #Down
            39   40  32 1 #Down
            40   33  41 1
            41   33  42 2
            42   33  43 2
            43   37  44 1
            44   37  45 1 #Up
            45   38  46 1 #Up
            46   40  47 1
            47   40  48 1
            48   44  49 1 #Down
            49   45  50 1
            50   45  51 2
            51   47  52 1
            52   47  53 1 #Up
            53   48  54 1
            54   48  55 1 #Up
            55   56  49 1 #Down
            56   52  57 1
            57   53  58 1
            58   54  59 1 #Down
            59   56  60 1
            60   56  61 1
            61   57  62 1 #Down
            62   58  63 1
            63   59  64 1
            64   60  65 1
            65   60  66 1 #Down
            66   61  67 1
            67   62  68 1
            68   63  69 1
            69   63  70 2
            70   63  71 2
            71   64  72 1
            72   64  73 2
            73   65  74 1
            74   65  75 1 #Up
            75   66  76 1
            76   67  77 1 #Up
            77   74  78 1 #Down
            78   76  79 1
            79   76  80 2
            80   77  81 1
            81   81  82 1
            82   82  83 1
            83   82  84 1
            84   82  85 2
            85   83  86 1
            86    8   9 1
            87   21  25 1
            88   38  44 1
            89   54  57 1
            90   67  74 1


entry: C02835
name: --- - Imidazole-4-acetate - Imidazoleacetic acid - 4-Imidazoleacetate
formula: C5H6N2O2
kcf:
ATOM        9
            1   C8y C    -0.3517    0.0586
            2   C8x C    -0.0931   -0.7310
            3   N5x N    -1.1759    0.0586
            4   C1b C     0.1345    0.7241
            5   N4x N    -0.7621   -1.2138
            6   C8x C    -1.4310   -0.7310
            7   C6a C     0.9552    0.6379
            8   O6a O     1.4379    1.3069
            9   O6a O     1.2897   -0.1138
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     7   8 1
            8     7   9 2
            9     5   6 1


entry: C02837
name: --- - L-Lysine 1,6-lactam - L-2-Amino-hexano-6-lactam
formula: C6H12N2O
kcf:
ATOM        9
            1   C1y C    31.6428  -12.1232
            2   C5x C    31.3386  -10.7600
            3   C1x C    30.7594  -13.2054
            4   N1a N    33.0059  -12.4508
            5   N1x N    30.0808  -10.1400
            6   O5x O    32.4442   -9.8943
            7   C1x C    29.3554  -13.1937
            8   C1x C    28.8172  -10.7249
            9   C1x C    28.4954  -12.0881
BOND        9
            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     5   8 1
            8     7   9 1
            9     8   9 1


entry: C02838
name: --- - L-Octanoylcarnitine
formula: C15H29NO4
kcf:
ATOM        20
            1   C1c C    26.3651  -16.2402
            2   O7a O    25.1467  -16.9398
            3   C1b C    27.5778  -16.9339
            4   C1b C    26.3594  -14.8352
            5   C7a C    23.9343  -16.2402
            6   N1d N    27.5835  -18.3389 #+
            7   C6a C    27.5778  -14.1299
            8   C1b C    22.7218  -16.9398
            9   O7a O    23.9343  -14.8411
            10  C1a C    28.8662  -18.9684
            11  C1a C    26.3651  -19.0442
            12  C1a C    27.9450  -19.8313
            13  O6a O    27.5719  -12.7308
            14  O0  O    28.7903  -14.8352 #-
            15  C1b C    21.5151  -16.2460
            16  C1b C    20.3083  -16.9455
            17  C1b C    19.0957  -16.2576
            18  C1b C    17.8832  -16.9514
            19  C1b C    16.6706  -16.2635
            20  C1a C    15.4581  -16.9631
BOND        19
            1     1   2 1 #Down
            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     5   9 2
            9     6  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    8  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1


entry: C02839
name: --- - L-Tyrosyl-tRNA(Tyr)
formula: C24H30N6O12PR(C5H8O6PR)n
kcf:
ATOM        57
            1   C1c C     8.0997  -20.5782
            2   C7a C     7.4238  -20.1368
            3   C1b C     8.8238  -20.1747
            4   N1a N     8.1238  -21.4092
            5   O7a O     6.6997  -20.5402
            6   O7a O     7.4208  -19.3083
            7   N4y N     7.9497  -17.6717
            8   C8y C     8.5842  -18.1097
            9   C8x C     8.2359  -16.8441
            10  C8y C     9.3152  -17.5717
            11  N5x N     8.6635  -18.9510
            12  N5x N     9.0946  -16.8476
            13  C8y C    10.0601  -17.8993
            14  C8x C     9.4497  -19.2993
            15  N5x N    10.1566  -18.7821
            16  N1a N    10.7152  -17.4097
            17  C1y C     3.4152  -15.2579
            18  C1y C     3.1635  -14.4992
            19  C1y C     4.2255  -15.2579
            20  O2b O     2.8462  -16.2958
            21  O2x O     3.8049  -14.0303
            22  C1b C     2.7773  -13.6889
            23  C1y C     4.4600  -14.5096
            24  O1a O     4.7014  -15.8992
            25  P1b P     2.8462  -17.0992
            26  O2b O     1.9807  -13.6889
            27  R   R     5.2255  -14.2682
            28  O2b O     4.4428  -17.1061
            29  O1c O     2.8462  -17.8924
            30  O3b O     2.0531  -17.0992
            31  P1b P     0.6531  -13.6889
            32  C1b C     5.3393  -17.1061
            33  O2b O     0.6531  -12.8924
            34  O1c O     0.6531  -14.4889
            35  O3b O    -0.1434  -13.6889
            36  C1y C     5.8842  -17.9061
            37  C1y C     0.6531  -12.0958
            38  C1y C     6.1324  -18.6648
            39  O2x O     6.5255  -17.4406
            40  C1y C     0.4049  -11.3337
            41  C1y C     1.4669  -12.0958
            42  C1y C     6.9497  -18.6648
            43  O1a O     5.6884  -19.3602
            44  C1y C     7.1773  -17.9165
            45  O2x O     1.0462  -10.8734
            46  C1b C     0.0255  -10.5734
            47  C1y C     1.7014  -11.3441
            48  O1a O     1.9428  -12.7372
            49  O1a O    -0.7676  -10.5734
            50  R   R     2.4669  -11.1061
            51  C8x C    10.2572  -20.1953
            52  C8y C     9.5404  -20.5971
            53  C8x C     9.5300  -21.4187
            54  C8x C    10.2364  -21.8386
            55  C8y C    10.9531  -21.4368
            56  C8x C    10.9636  -20.6151
            57  O1a O    11.6623  -21.8583
BOND        62
            1     1   3 1
            2     1   4 1 #Down
            3     7   8 1
            4     7   9 1
            5     8  10 2
            6     8  11 1
            7     9  12 2
            8    10  13 1
            9    11  14 2
            10   13  15 2
            11   13  16 1
            12   17  18 1
            13   17  19 1
            14   17  20 1 #Down
            15   18  21 1
            16   18  22 1 #Up
            17   19  23 1
            18   19  24 1 #Down
            19   20  25 1
            20   22  26 1
            21   23  27 1 #Up
            22   25  28 1
            23   25  29 1
            24   25  30 2
            25   26  31 1
            26   28  32 1
            27   31  33 1
            28   31  34 1
            29   31  35 2
            30   36  32 1 #Up
            31   37  33 1 #Down
            32   36  38 1
            33   36  39 1
            34   37  40 1
            35   37  41 1
            36   38  42 1
            37   38  43 1 #Down
            38   39  44 1
            39   40  45 1
            40   40  46 1 #Up
            41   41  47 1
            42   41  48 1 #Down
            43   42   6 1 #Down
            44   44   7 1 #Up
            45   46  49 1
            46   47  50 1 #Up
            47   21  23 1
            48   42  44 1
            49   45  47 1
            50   10  12 1
            51   14  15 1
            52    2   5 2
            53    2   6 1
            54    3  52 1
            55   51  52 2
            56   52  53 1
            57   53  54 2
            58   54  55 1
            59   55  56 2
            60   56  51 1
            61    1   2 1
            62   55  57 1


entry: C02840
name: --- - Linear DNA duplexes
formula: (C10H17O8PR2(C5H8O5PR)n)2
kcf:
ATOM        66
            1   C1y C    -3.7103    0.3724
            2   C1y C    -3.4966   -0.2724
            3   O2x O    -3.1690    0.7621
            4   C1b C    -4.3862    0.5897
            5   C1x C    -2.8103   -0.2724
            6   O2b O    -3.9138   -0.8483
            7   C1y C    -2.6172    0.3586
            8   O2b O    -4.5310    1.5517
            9   P1b P    -3.9138   -1.5552
            10  R   R    -1.9690    0.5655
            11  P1b P    -5.1966    1.5517
            12  O2b O    -3.2069   -1.5552
            13  O1c O    -3.9172   -2.2655
            14  O3b O    -4.6241   -1.5517
            15  O2b O    -5.1897    2.2138
            16  O1c O    -5.2000    0.8828
            17  O3b O    -5.8586    1.5517
            18  C1b C    -3.0621   -2.5207
            19  C1y C    -4.8000    2.7552
            20  C1y C    -2.3897   -2.7414
            21  C1y C    -5.0069    3.3897
            22  C1x C    -4.1138    2.7552
            23  O2x O    -1.8448   -2.3483
            24  C1y C    -2.1793   -3.3828
            25  O2x O    -4.4690    3.7793
            26  C1b C    -5.6414    3.5897
            27  C1y C    -3.9138    3.3793
            28  C1y C    -1.2966   -2.7483
            29  C1x C    -1.4897   -3.3828
            30  O1a O    -2.5966   -3.9552
            31  O1a O    -6.1379    3.1414
            32  R   R    -3.2655    3.5793
            33  R   R    -0.6207   -2.5276
            34  C1y C     3.7103    0.2379
            35  C1y C     3.5000   -0.4069
            36  O2x O     3.1690    0.6276
            37  C1b C     4.3862    0.4552
            38  C1x C     2.8138   -0.4069
            39  O2b O     3.9138   -0.9828
            40  C1y C     2.6172    0.2241
            41  O2b O     4.5345    1.4207
            42  P1b P     3.9172   -1.6897
            43  R   R     1.9690    0.4310
            44  P1b P     5.1966    1.4172
            45  O2b O     3.2069   -1.6897
            46  O1c O     3.9172   -2.4000
            47  O3b O     4.6241   -1.6862
            48  O2b O     5.1897    2.0793
            49  O1c O     5.2000    0.7483
            50  O3b O     5.8586    1.4207
            51  C1b C     3.0655   -2.6552
            52  C1y C     4.8000    2.6207
            53  C1y C     2.3897   -2.8759
            54  C1y C     5.0069    3.2552
            55  C1x C     4.1138    2.6207
            56  O2x O     1.8448   -2.4828
            57  C1y C     2.1793   -3.5172
            58  O2x O     4.4690    3.6483
            59  C1b C     5.6414    3.4552
            60  C1y C     3.9172    3.2448
            61  C1y C     1.2966   -2.8828
            62  C1x C     1.4897   -3.5172
            63  O1a O     2.5966   -4.0897
            64  O1a O     6.1379    3.0069
            65  R   R     3.2655    3.4448
            66  R   R     0.6207   -2.6621
BOND        70
            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   34  35 1
            34   34  36 1
            35   34  37 1 #Down
            36   35  38 1
            37   35  39 1 #Up
            38   36  40 1
            39   37  41 1
            40   39  42 1
            41   40  43 1 #Down
            42   41  44 1
            43   42  45 1
            44   42  46 1
            45   42  47 2
            46   44  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1
            50   52  48 1 #Up
            51   53  51 1 #Down
            52   52  54 1
            53   52  55 1
            54   53  56 1
            55   53  57 1
            56   54  58 1
            57   54  59 1 #Down
            58   55  60 1
            59   56  61 1
            60   57  62 1
            61   57  63 1 #Up
            62   59  64 1
            63   60  65 1 #Down
            64   61  66 1 #Down
            65    5   7 1
            66   25  27 1
            67   28  29 1
            68   38  40 1
            69   58  60 1
            70   61  62 1


entry: C02843
name: --- - Long-chain acyl-CoA
formula: C23H38N7O17P3S(CH2)n
kcf:
ATOM        52
            1   N4y N     0.2448    2.3517
            2   C1y C    -0.4862    2.1552
            3   C8y C     0.8345    1.8828
            4   C8x C     0.5172    3.0586
            5   O2x O    -1.0966    2.6034
            6   C1y C    -0.7138    1.4517
            7   C8y C     1.4759    2.2931
            8   N5x N     0.8793    1.1276
            9   N5x N     1.2724    3.0207
            10  C1y C    -1.7103    2.1690
            11  C1y C    -1.4793    1.4517
            12  O1a O    -0.2655    0.8483
            13  C8y C     2.1483    1.9552
            14  C8x C     1.5552    0.7828
            15  C1b C    -2.4172    2.3897
            16  O2b O    -1.8552    0.9138
            17  N5x N     2.1931    1.2000
            18  N1a N     2.8034    2.3345
            19  O2b O    -3.4345    1.9035
            20  P1b P    -2.6517    0.9207
            21  P1b P    -4.6931    1.3655
            22  O1c O    -3.3897    0.9034
            23  O1c O    -2.6586    0.1655
            24  O3b O    -2.7138    1.7379
            25  O2c O    -4.6931   -0.1552
            26  O1c O    -4.7034    2.1034
            27  O3b O    -5.4448    1.3724
            28  P1b P    -4.6931   -1.7035
            29  O2b O    -3.8793   -1.7035
            30  O1c O    -4.7000   -2.5207
            31  O3b O    -5.4414   -1.7035
            32  C1b C    -3.1759   -1.2931
            33  C1d C    -2.4724   -1.7000
            34  C1c C    -1.7621   -1.2897
            35  C1a C    -2.4690   -2.5172
            36  C1a C    -2.4759   -0.8828
            37  C5a C    -1.1069   -1.6655
            38  O1a O    -1.7690   -0.4724
            39  N1b N    -0.4034   -1.2552
            40  O5a O    -1.1103   -2.4828
            41  C1b C     0.3000   -1.6621
            42  C1b C     1.0035   -1.2517
            43  C5a C     1.7069   -1.6586
            44  N1b N     2.4172   -1.2448
            45  O5a O     1.7035   -2.4759
            46  C1b C     3.1241   -1.6552
            47  C1b C     3.8276   -1.2414
            48  S2a S     4.5310   -1.6517
            49  C5a C     5.2345   -1.2379
            50  C1b C     6.0103   -1.6448
            51  O5a O     5.2310   -0.4207
            52  C1a C     6.8310   -1.2345
BOND        54
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52    7   9 1
            53   10  11 1
            54   14  17 1


entry: C02845
name: --- - Methyl ethyl ketone - Ethyl methyl ketone - 2-Butanone - MEK
formula: C4H8O
kcf:
ATOM        5
            1   C5a C    17.7877  -15.1200
            2   C1b C    18.9968  -15.8210
            3   C1a C    16.5723  -15.8210
            4   O5a O    17.7877  -13.7181
            5   C1a C    20.2056  -15.1200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C02846
name: --- - N,N-Dimethylaniline - Dimethylaminobenzene - N,N-Dimethylbenzenamine
formula: C8H11N
kcf:
ATOM        9
            1   C8y C    18.4100  -14.3863
            2   C8x C    17.2003  -15.0776
            3   C8x C    19.6262  -15.0776
            4   N1c N    18.4037  -12.9909
            5   C8x C    17.2003  -16.4859
            6   C8x C    19.6262  -16.4859
            7   C1a C    19.7469  -12.0132
            8   C1a C    17.1938  -12.0897
            9   C8x C    18.4100  -17.1963
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     4   8 1
            8     5   9 2
            9     6   9 1


entry: C02847
name: --- - N-Acetyl amino acid
formula: C4H6NO3R
kcf:
ATOM        9
            1   C1c C    19.0256  -14.4473
            2   N1b N    17.8087  -15.1490
            3   C6a C    19.0256  -13.0501
            4   R   R    20.2361  -15.1490
            5   C5a C    17.8087  -16.5526
            6   O6a O    20.2361  -12.3547
            7   O6a O    17.8087  -12.3547
            8   C1a C    16.5982  -17.2482
            9   O5a O    19.0256  -17.2482
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2


entry: C02848
name: --- - N-Acetyl-D-galactosaminide
formula: C8H14NO6R
kcf:
ATOM        16
            1   C1y C    19.5832  -14.4071
            2   C1y C    19.5832  -13.0035
            3   C1y C    18.3600  -15.1090
            4   N1b N    20.8638  -15.1090
            5   O2x O    18.3600  -12.3082
            6   O2a O    20.7938  -12.3082
            7   C1y C    17.1431  -14.4071
            8   O1a O    18.3600  -16.4361
            9   C5a C    20.8703  -16.6461
            10  C1y C    17.1431  -13.0035
            11  R   R    22.0043  -13.0099
            12  O1a O    15.9455  -15.1090
            13  C1a C    22.0808  -17.3480
            14  O5a O    19.6532  -17.3480
            15  C1b C    15.9455  -12.3082
            16  O1a O    14.8701  -13.2095
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1


entry: C02850
name: --- - N-Acyl-L-amino acid
formula: C3H3NO3R2
kcf:
ATOM        9
            1   C1c C    19.0256  -14.4473
            2   N1b N    17.8087  -15.1490
            3   C6a C    19.0256  -13.0501
            4   R   R    20.2361  -15.1490
            5   C5a C    17.8087  -16.5526
            6   O6a O    20.2361  -12.3547
            7   O6a O    17.8087  -12.3547
            8   O5a O    19.0256  -17.2482
            9   R   R    16.5982  -17.2482
BOND        8
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2
            8     5   9 1


entry: C02851
name: --- - N-Acyl-L-citrulline
formula: C7H12N3O4R
kcf:
ATOM        15
            1   C1c C    17.2278  -12.6930
            2   C1b C    18.4446  -13.3948
            3   N1b N    16.0174  -13.3948
            4   C6a C    17.2278  -11.2895
            5   C1b C    18.4446  -14.7917
            6   C5a C    16.0174  -14.7917
            7   O6a O    18.4446  -10.5942
            8   O6a O    16.0174  -10.5942
            9   C1b C    19.6550  -15.4935
            10  O5a O    17.2278  -15.4935
            11  R   R    14.8072  -15.4935
            12  N1b N    19.6550  -16.8906
            13  C5a C    20.8654  -17.5923
            14  N1a N    20.8654  -18.9959
            15  O5a O    22.0821  -16.8906
BOND        14
            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 2
            10    6  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2


entry: C02852
name: --- - N-Ethylglycocyamine
formula: C8H17NO5
kcf:
ATOM        14
            1   C1c C     0.1517    0.2069
            2   C1c C     0.8690   -0.2069
            3   C1c C    -0.5621   -0.2069
            4   O1a O     0.1517    1.0310
            5   C1c C     1.5828    0.2069
            6   O1a O     0.8690   -1.0310
            7   C2b C    -1.2759    0.2069
            8   O1a O    -0.5621   -1.0310
            9   C1b C     2.2966   -0.2069
            10  O1a O     1.5828    1.0310
            11  N2b N    -1.9897   -0.2069
            12  O1a O     3.0103    0.2069
            13  C1b C    -2.7034    0.2069
            14  C1a C    -3.4207   -0.2069
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    9  12 1
            12   11  13 1
            13   13  14 1


entry: C02853
name: --- - N-Formyl amino acid
formula: C3H4NO3R
kcf:
ATOM        8
            1   C1c C    18.4245  -14.3999
            2   N1b N    17.2080  -15.1014
            3   C6a C    18.4245  -13.0032
            4   R   R    19.6344  -15.1014
            5   C4a C    17.2080  -16.5044
            6   O6a O    19.6344  -12.3081
            7   O6a O    17.2080  -12.3081
            8   O4a O    18.4245  -17.1995
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2


entry: C02854
name: --- - N-Furfurylformamide
formula: C6H7NO2
kcf:
ATOM        9
            1   C8y C    17.6061  -15.1116
            2   C8x C    17.6061  -16.3592
            3   O2x O    16.5302  -14.4877
            4   C1b C    18.6877  -14.4935
            5   C8x C    15.4600  -16.3592
            6   C8x C    15.4600  -15.1116
            7   N1b N    20.3774  -15.1289
            8   C4a C    21.4590  -14.5050
            9   O4a O    21.4590  -13.2631
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 2
            9     5   6 2


entry: C02855
name: --- - N-Phospho-D-lombricine
formula: C6H16N4O9P2
kcf:
ATOM        21
            1   P1b P    15.1953  -15.4172
            2   O2b O    13.6400  -15.3694
            3   O2b O    16.4516  -15.4172
            4   O1c O    15.1953  -16.8012
            5   O3b O    15.1953  -14.1221
            6   C1b C    13.6400  -14.1628
            7   C1b C    17.9018  -16.2365
            8   C1c C    12.5994  -13.5651
            9   C1b C    19.0032  -15.6553
            10  C6a C    12.5994  -12.3584
            11  N1a N    11.0995  -14.2458
            12  N1b N    20.2138  -16.4503
            13  O6a O    13.6400  -11.7552
            14  O6a O    11.5534  -11.7552
            15  C2c C    21.6544  -15.4118
            16  N1b N    22.7612  -16.1865
            17  N2a N    21.6487  -14.2107
            18  P1b P    24.5581  -16.1811
            19  O1c O    25.8533  -16.1811
            20  O1c O    24.5581  -17.5852
            21  O3b O    24.5581  -14.7365
BOND        20
            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 #Up
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2


entry: C02856
name: --- - N3'-Acetylapramycin
formula: C23H43N5O12
kcf:
ATOM        40
            1   C1y C    19.1391  -15.0795
            2   C1y C    18.2033  -14.5940
            3   O2x O    20.6080  -14.3334
            4   C1y C    18.4460  -13.8714
            5   O2x O    16.6219  -15.2810
            6   C1x C    18.7837  -15.7429
            7   C1y C    21.3008  -15.5476
            8   C1y C    16.9950  -14.5347
            9   O1a O    19.0158  -12.9620
            10  C1y C    16.0414  -14.1261
            11  C1y C    20.3651  -15.0619
            12  O2a O    21.3008  -18.2779
            13  N1b N    16.6575  -13.2910
            14  O2a O    14.9339  -14.7776
            15  N1a N    20.7419  -16.3154
            16  C1y C    22.5387  -17.9404
            17  C1a C    17.1936  -11.9384
            18  C1y C    14.9339  -12.5684
            19  C1y C    23.7587  -18.3548
            20  C1y C    21.7866  -18.9946
            21  O2x O    14.2410  -11.3601
            22  C1y C    13.9982  -12.0887
            23  C1x C    24.8782  -17.9522
            24  N1b N    24.3925  -17.2355
            25  C1y C    22.7697  -18.6746
            26  O1a O    20.3968  -18.7969
            27  C1y C    12.7840  -12.0234
            28  C1y C    12.4108  -12.7697
            29  O1a O    14.2113  -13.2544
            30  C1y C    24.2326  -19.1190
            31  C5a C    26.0897  -16.4035
            32  O1a O    22.1822  -19.8523
            33  C1y C    11.8364  -11.6148
            34  C1b C    12.2983  -10.8508
            35  O1a O    11.5284  -12.7697
            36  N1a N    25.4705  -18.7813
            37  C1a C    26.7233  -15.2842
            38  O5a O    26.7412  -17.5170
            39  N1a N     9.8592  -12.1511
            40  O1a O    13.0861   -9.8321
BOND        43
            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
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1
            26   21  27 1
            27   22  28 1
            28   22  29 1
            29   23  30 1
            30   24  31 1
            31   25  32 1
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   30  36 1
            36   31  37 1
            37   31  38 2
            38   33  39 1
            39   34  40 1
            40    7  11 1
            41    8  10 1
            42   25  30 1
            43   28  33 1


entry: C02857
name: --- - N3'-Acetylkanamycin
formula: C20H35N3O11R2
kcf:
ATOM        36
            1   C1y C    -0.8379    0.5517
            2   C1y C    -0.8379   -0.2138
            3   C1y C    -0.1690    0.9414
            4   O2a O    -1.8310    1.0655
            5   C1x C    -0.1690   -0.6069
            6   N1b N    -1.3000   -0.6931
            7   C1y C     0.5034    0.5517
            8   O1a O    -0.1690    1.7035
            9   C1y C    -2.9448    0.6759
            10  C1y C     0.5034   -0.2138
            11  C5a C    -1.1207   -1.3310
            12  O2a O     1.9517    1.0345
            13  O2x O    -3.6138    1.0655
            14  C1y C    -2.9448   -0.0897
            15  N1a N     1.1724   -0.6069
            16  C1a C    -1.5828   -1.8103
            17  O5a O    -0.4724   -1.4931
            18  C1y C     3.3310    0.5517
            19  C1y C    -4.2793    0.6759
            20  C1y C    -3.6138   -0.4793
            21  R   R    -2.2793   -0.4690
            22  O2x O     3.9966    0.9414
            23  C1y C     3.3310   -0.2138
            24  C1y C    -4.2793   -0.0897
            25  C1b C    -4.9379    1.0655
            26  O1a O    -3.6138   -1.2448
            27  C1y C     4.6690    0.5517
            28  C1y C     3.9966   -0.6069
            29  O1a O     2.6759   -0.6069
            30  O1a O    -4.9379   -0.4793
            31  R   R    -5.5310    0.5655
            32  C1y C     4.6690   -0.2138
            33  C1b C     5.3345    0.9414
            34  N1a N     3.9966   -1.3690
            35  O1a O     5.3379   -0.6034
            36  O1a O     6.0035    0.5552
BOND        38
            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     9   4 1 #Down
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   18  12 1 #Up
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   18  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1 #Down
            30   25  31 1
            31   27  32 1
            32   27  33 1 #Down
            33   28  34 1 #Down
            34   32  35 1 #Down
            35   33  36 1
            36    7  10 1
            37   20  24 1
            38   28  32 1


entry: C02858
name: --- - N5-Acyl-L-ornithine
formula: C6H11N2O3R
kcf:
ATOM        12
            1   C1b C    17.8275  -13.3589
            2   C1b C    17.8275  -14.7554
            3   C1c C    16.6176  -12.6573
            4   C1b C    19.0375  -15.4570
            5   C6a C    16.6176  -11.2607
            6   N1a N    15.4011  -13.3589
            7   N1b N    19.0375  -16.8600
            8   O6a O    17.8275  -10.5593
            9   O6a O    15.4011  -10.5593
            10  C5a C    20.2538  -17.5550
            11  O5a O    21.4638  -16.8600
            12  R   R    20.2538  -18.9582
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 2
            11   10  12 1


entry: C02860
name: --- - N6-Alkylaminopurine
formula: C5H4N5R
kcf:
ATOM        11
            1   C8y C    18.5393  -15.1256
            2   C8y C    18.5393  -16.5336
            3   C8y C    17.3168  -14.4280
            4   N5x N    19.8767  -14.6904
            5   N4x N    19.9404  -17.0260
            6   N5x N    17.3168  -17.2440
            7   N5x N    16.1137  -15.1256
            8   N1b N    17.3104  -13.0392
            9   C8x C    20.6896  -15.8359
            10  C8x C    16.1137  -16.5336
            11  R   R    18.5137  -12.3417
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11    5   9 1
            12    7  10 1


entry: C02862
name: --- - O-Butanoylcarnitine
formula: C11H21NO4
kcf:
ATOM        16
            1   C1c C     0.3448    0.1517
            2   O7a O    -0.3690   -0.2586
            3   C1b C     1.0586   -0.2586
            4   C1b C     0.3448    0.9793
            5   C7a C    -1.0862    0.1517
            6   N1d N     1.0586   -1.0862 #+
            7   C6a C     1.0586    1.3897
            8   C1b C    -1.8000   -0.2586
            9   O7a O    -1.0862    0.9793
            10  C1a C     1.7724   -1.4966
            11  C1a C     0.3448   -1.4966
            12  C1a C     1.2724   -1.8828
            13  O6a O     1.0586    2.2138
            14  O0  O     1.7724    0.9793 #-
            15  C1b C    -2.5138    0.1517
            16  C1a C    -3.2276   -0.2586
BOND        15
            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     5   9 2
            9     6  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    8  15 1
            15   15  16 1


entry: C02863
name: --- - O-D-Mannosylprotein
formula: C10H16N2O8R2(C2H2NOR)n
kcf:
ATOM        27
            1   C1y C     2.4241    0.0793
            2   O2x O     3.1414    0.4897
            3   C1y C     2.4241   -0.7483
            4   O7a O     1.7103    0.4897
            5   C1y C     3.8517    0.0793
            6   C1y C     3.1414   -1.1586
            7   O1a O     1.7103   -1.1586
            8   C7a C     0.9966    0.0793
            9   C1y C     3.8517   -0.7483
            10  C1b C     4.5655    0.4897
            11  O1a O     3.1414   -1.9828
            12  C1c C     0.2793    0.4897
            13  O7a O     0.9966   -0.7483
            14  O1a O     4.5655   -1.1586
            15  O1a O     5.2793    0.0759
            16  N1b N    -0.4345    0.0793
            17  R   R     0.2793    1.3172
            18  C5a C    -1.4828    0.4897
            19  C1c C    -2.1966    0.0793
            20  O5a O    -1.4862    1.3207
            21  N1b N    -2.9103    0.4897
            22  R   R    -2.1966   -0.7483
            23  C5a C    -3.9069    0.0793
            24  C1c C    -4.6241    0.4897
            25  O5a O    -3.9069   -0.7483
            26  N1a N    -5.3379    0.0793
            27  R   R    -4.6241    1.3172
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Down
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Up
            14   10  15 1
            15   12  16 1
            16   12  17 1 #Up
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   19  22 1 #Down
            22   21  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   24  27 1 #Up
            27    6   9 1


entry: C02864
name: --- - O-Demethylpuromycin
formula: C21H27N7O5
kcf:
ATOM        33
            1   N4y N     9.6284   -5.3910
            2   C8y C    10.6982   -6.1393
            3   C1y C     8.3365   -5.8178
            4   C8x C    10.1137   -3.9881
            5   C8y C    11.9374   -5.2215
            6   N5x N    10.6926   -7.5658
            7   C1y C     7.9038   -7.0746
            8   O2x O     7.1966   -4.9585
            9   N5x N    11.5692   -3.9998
            10  C8y C    13.2002   -5.7827
            11  C8x C    12.0954   -8.1562
            12  C1y C     6.5126   -7.0746
            13  O1a O     8.5645   -8.2145
            14  C1y C     6.0858   -5.7595
            15  N5x N    13.2238   -7.2735
            16  N1c N    14.3107   -4.9527
            17  C1b C     4.7530   -5.3209
            18  C1a C    15.5970   -5.5021
            19  C1a C    14.2871   -3.5613
            20  O1a O     3.7124   -6.2564
            21  N1b N     5.6942   -8.2088
            22  C5a C     6.3841   -9.4129
            23  C1c C     5.6766  -10.6230
            24  O5a O     7.7811   -9.3489
            25  C1b C     6.3724  -11.8273
            26  C8y C     7.7694  -11.8273
            27  C8x C     8.4592  -13.0374
            28  C8x C     8.4709  -10.6289
            29  C8x C     9.8505  -13.0432
            30  C8x C     9.8622  -10.6289
            31  C8y C    10.5520  -11.8390
            32  O1a O    11.9491  -11.8448
            33  N1a N     4.2795  -10.6173
BOND        36
            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    7  13 1 #Down
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   14  17 1 #Up
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20    5   9 1
            21   11  15 1
            22   12  14 1
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   23  25 1
            27   25  26 1
            28   26  27 2
            29   26  28 1
            30   27  29 1
            31   28  30 2
            32   29  31 2
            33   31  32 1
            34   30  31 1
            35   23  33 1 #Down
            36   12  21 1 #Down


entry: C02866
name: --- - O-Sinapoylglucarate
formula: C17H20O12
kcf:
ATOM        29
            1   C8y C    -0.5655    0.2138
            2   C8y C    -1.2828   -0.2000
            3   C8y C    -0.5655    1.0379
            4   O7a O     0.1483   -0.2000
            5   C8x C    -1.9966    0.2138
            6   O2a O    -1.2828   -1.0241
            7   C8x C    -1.2828    1.4517
            8   O2a O     0.1483    1.4517
            9   C7a C     0.8621    0.2138
            10  C8y C    -1.9931    1.0345
            11  C1a C    -1.9966   -1.4345
            12  C1a C     0.1483    2.2759
            13  C1c C     1.5759   -0.2000
            14  O7a O     0.8621    1.0379
            15  C2b C    -2.7069    1.4483
            16  C1c C     1.5759   -1.0241
            17  O1a O     2.2897    0.2138
            18  C2b C    -2.7069    2.2724
            19  C1c C     2.2897   -1.4345
            20  O1a O     0.8621   -1.4345
            21  C6a C    -3.4241    2.6862
            22  C1c C     2.2897   -2.2621
            23  O1a O     3.0069   -1.0241
            24  O6a O    -4.1379    2.2724
            25  O6a O    -3.4276    3.5138
            26  C6a C     3.0069   -2.6724
            27  O1a O     1.5759   -2.6724
            28  O6a O     3.7207   -2.2621
            29  O6a O     3.0069   -3.5000
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   13  16 1
            16   13  17 1 #Down
            17   15  18 2
            18   16  19 1
            19   16  20 1 #Down
            20   18  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   21  24 1
            24   21  25 2
            25   22  26 1
            26   22  27 1 #Up
            27   26  28 1
            28   26  29 2
            29    7  10 1


entry: C02867
name: --- - Oligoribonucleotide
formula: C10H17O10PR2(C5H8O6PR)n
kcf:
ATOM        36
            1   C1y C     0.0931   -0.3276
            2   C1y C    -0.1655    0.4517
            3   C1y C     0.9241   -0.3276
            4   O2b O    -0.4103   -1.0276
            5   O2x O     0.4931    0.9276
            6   C1b C    -0.9828    0.7172
            7   C1y C     1.1621    0.4379
            8   O1a O     1.4138   -0.9931
            9   P1b P    -0.4138   -1.8862
            10  O2b O    -1.1621    1.8862
            11  R   R     1.9483    0.6862
            12  O2b O     0.4483   -1.8862
            13  O1c O    -0.4172   -2.7483
            14  O3b O    -1.2759   -1.8828
            15  P1b P    -1.9690    1.8828
            16  C1b C     0.6207   -3.0586
            17  O2b O    -1.9621    2.6862
            18  O1c O    -1.9724    1.0724
            19  O3b O    -2.7724    1.8862
            20  C1y C     1.4379   -3.3241
            21  C1y C    -1.4862    3.3448
            22  C1y C     1.6931   -4.1034
            23  O2x O     2.1000   -2.8483
            24  C1y C    -1.7414    4.1138
            25  C1y C    -0.6552    3.3448
            26  C1y C     2.5276   -4.1034
            27  O1a O     1.1862   -4.7966
            28  C1y C     2.7621   -3.3345
            29  O2x O    -1.0862    4.5897
            30  C1b C    -2.5103    4.3586
            31  C1y C    -0.4138    4.1034
            32  O1a O    -0.1655    2.6793
            33  O1a O     3.0207   -4.7690
            34  R   R     3.5828   -3.0655
            35  O1a O    -3.1103    3.8103
            36  R   R     0.3724    4.3448
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1


entry: C02868
name: --- - Orsellinate depside - Lecanoric acid
formula: C16H14O7
kcf:
ATOM        23
            1   C8y C    -0.3138   -1.3931
            2   C7a C    -0.3138   -0.6414
            3   C8y C    -0.9621   -1.7690
            4   C8y C     0.3448   -1.7690
            5   O7a O     0.3345   -0.2655
            6   O7a O    -0.9655   -0.2690
            7   C8x C    -0.9621   -2.5241
            8   C1a C    -1.6103   -1.3931
            9   C8x C     0.3448   -2.5241
            10  O1a O     0.9931   -1.3897
            11  C8y C     0.3379    0.4862
            12  C8y C    -0.3138   -2.9103
            13  C8x C    -0.3103    0.8690
            14  C8x C     0.9966    0.8690
            15  O1a O    -0.3138   -3.6586
            16  C8y C    -0.3103    1.6276
            17  C8y C     0.9966    1.6276
            18  C8y C     0.3379    2.0035
            19  C1a C    -0.9621    2.0035
            20  O1a O     1.6448    2.0069
            21  C6a C     0.3345    2.7552
            22  O6a O     0.9828    3.1310
            23  O6a O    -0.3138    3.1276
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    7  12 2
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 2
            17   16  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 2
            23    9  12 1
            24   17  18 1


entry: C02871
name: --- - Peptide L-aspartate
formula: C6H9N2O5R(C2H2NOR)n
kcf:
ATOM        19
            1   N1a N    12.4959  -16.1422
            2   C1c C    13.6529  -15.4655
            3   C5a C    14.8168  -16.1354
            4   N1b N    16.5875  -15.4587
            5   C1c C    17.7513  -16.1286
            6   C5a C    18.9152  -15.4521
            7   N1b N    20.6971  -16.1219
            8   C1c C    21.9241  -15.4452
            9   C6a C    23.0879  -16.1151
            10  O6a O    24.3218  -15.4384
            11  R   R    13.6500  -14.0490
            12  O5a O    14.8197  -17.5520
            13  R   R    17.7542  -17.5452
            14  O5a O    18.9122  -14.0355
            15  C1b C    21.9213  -14.0987
            16  O6a O    23.0907  -17.5317
            17  C6a C    23.0812  -13.4288
            18  O6a O    24.2961  -14.1299
            19  O6a O    23.0905  -12.0560
BOND        18
            1     9  16 2
            2    15  17 1
            3     8   9 1
            4     4   5 1
            5     9  10 1
            6     2   3 1
            7     2  11 1 #Up
            8     5   6 1
            9     3  12 2
            10    1   2 1
            11    5  13 1 #Down
            12    6   7 1
            13    6  14 2
            14    3   4 1
            15    8  15 1 #Up
            16    7   8 1
            17   17  18 1
            18   17  19 2


entry: C02873
name: --- - Peptide(Lys-, Arg-)
formula: C10H18N4O4R2
kcf:
ATOM        20
            1   C1c C     1.0724   -0.0414
            2   N1b N     0.3586   -0.4552
            3   C1b C     1.0724    0.7828
            4   C6a C     1.7862   -0.4552
            5   C5a C    -0.3586   -0.0414
            6   C1b C     1.7862    1.1966
            7   O6a O     2.5000   -0.0414
            8   O6a O     1.7862   -1.2793
            9   C1c C    -1.0724   -0.4552
            10  O5a O    -0.3586    0.7828
            11  C1b C     2.5000    0.7828
            12  N1b N    -1.7862   -0.0414
            13  R   R    -1.0724   -1.2793
            14  C1b C     3.2138    1.1966
            15  C5a C    -2.5000   -0.4552
            16  N1a N     3.9310    0.7828
            17  C1c C    -3.2138   -0.0414
            18  O5a O    -2.5000   -1.2793
            19  N1a N    -3.9310   -0.4552
            20  R   R    -3.2138    0.7828
BOND        19
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   17  19 1
            19   17  20 1 #Up


entry: C02876
name: --- - Propanoyl phosphate - Propionyl phosphate
formula: C3H7O5P
kcf:
ATOM        9
            1   P1b P    20.2552  -14.4472
            2   O7a O    18.8576  -14.4535
            3   O1c O    21.6530  -14.4472
            4   O1c O    20.2488  -13.0428
            5   O3b O    20.2552  -15.8448
            6   C7a C    17.6466  -15.1557
            7   C1b C    16.4292  -14.4535
            8   O7a O    17.6466  -16.5533
            9   C1a C    15.2182  -15.1557
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1


entry: C02880
name: --- - Protochlorophyllide
formula: C35H32MgN4O5
kcf:
ATOM        45
            1   C8y C     6.0362  -11.4441
            2   C8y C     5.3045  -11.7610
            3   N4y N     6.0962  -10.6420
            4   C8y C     6.8204  -11.7434
            5   C8y C     4.5515  -11.4586
            6   C8y C     6.8693  -10.4599
            7   C8y C     7.2951  -11.1349
            8   C8y C     3.8415  -11.8129
            9   N5x N     4.4246  -10.6635
            10  C8x C     7.1578   -9.7379
            11  N4y N     4.3687   -8.9435
            12  C8y C     3.2712  -11.2856
            13  C8y C     3.6446  -10.5331
            14  C8y C     6.8624   -9.0208
            15  C8y C     4.4708   -8.1484
            16  C8y C     3.5736   -9.0844
            17  C8x C     3.3203   -9.8263
            18  C8y C     7.2248   -8.2961
            19  N5x N     6.0707   -8.8973
            20  C8y C     3.7503   -7.8074
            21  C8x C     5.1956   -7.7584
            22  C8y C     3.1940   -8.3803
            23  C8y C     6.6553   -7.7440
            24  C8y C     5.9409   -8.1174
            25  C2b C     3.7392   -6.9944
            26  C1a C     2.3927   -8.3803
            27  C1a C     6.6484   -6.9350
            28  C2a C     4.4402   -6.5840
            29  C1b C     8.0233   -8.1626
            30  C1a C     8.5646   -8.8201
            31  C5x C     6.5443  -12.5522
            32  C1b C     3.8089  -12.6087
            33  C1b C     3.1043  -12.9784
            34  C6a C     3.0718  -13.7741
            35  O6a O     2.3630  -14.1397
            36  O6a O     3.7397  -14.2002
            37  C1a C     2.4220  -11.3248
            38  C1a C     8.0696  -11.1723
            39  Z   Mg    5.2059   -9.7955 #2+
            40  C1y C     5.6542  -12.5375
            41  O5x O     7.0309  -13.2482
            42  C7a C     5.1890  -13.2481
            43  O7a O     4.3404  -13.2009
            44  O7a O     5.5725  -14.0058
            45  C1a C     5.1032  -14.7205
BOND        51
            1    14  18 1
            2    14  19 2
            3    15  20 2
            4    15  21 1
            5    16  22 2
            6    18  23 2
            7    19  24 1
            8    20  25 1
            9    22  26 1
            10   23  27 1
            11    6   7 1
            12   12  13 1
            13   16  17 1
            14   20  22 1
            15   21  24 2
            16   23  24 1
            17   25  28 2
            18   18  29 1
            19   29  30 1
            20    1   2 2
            21    4  31 1
            22    1   3 1
            23    8  32 1
            24    1   4 1
            25   32  33 1
            26    2   5 1
            27   33  34 1
            28    3   6 1
            29   34  35 1
            30    4   7 2
            31   34  36 2
            32    5   8 1
            33   12  37 1
            34    5   9 2
            35    7  38 1
            36    6  10 2
            37   11  39 1
            38    3  39 1
            39    8  12 2
            40    2  40 1
            41   40  31 1
            42    9  13 1
            43   31  41 2
            44   10  14 1
            45   40  42 1 #Down
            46   11  15 1
            47   42  43 2
            48   11  16 1
            49   42  44 1
            50   13  17 2
            51   44  45 1


entry: C02882
name: --- - RS-CH2-CH(NH3+)COO-
formula: C3H6NO2SR
kcf:
ATOM        8
            1   C1c C    19.0642  -14.4190
            2   C1b C    17.8532  -15.1210
            3   C6a C    20.2752  -15.1210
            4   N1a N    19.0642  -13.0209 #+
            5   S2a S    16.6365  -14.4190
            6   O6a O    20.2752  -16.5191
            7   O0  O    21.4862  -14.4190 #-
            8   R   R    15.4255  -15.1210
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     5   8 1


entry: C02883
name: --- - Ribitol 5-phosphate
formula: C5H13O8P
kcf:
ATOM        14
            1   C1c C    -0.8828    0.2621
            2   C1c C    -0.1690   -0.1483
            3   C1c C    -1.5966   -0.1483
            4   O1a O    -0.8828    1.0897
            5   C1b C     0.5448    0.2621
            6   O1a O    -0.1690   -0.9759
            7   C1b C    -2.3103    0.2621
            8   O1a O    -1.5966   -0.9759
            9   O2b O     1.2621   -0.1483
            10  O1a O    -3.0276   -0.1483
            11  P1b P     1.9759    0.2621
            12  O1c O     2.6897   -0.1483
            13  O1c O     1.9759    1.0897
            14  O3b O     2.1897   -0.5345
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     3   8 1 #Up
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2


entry: C02884
name: --- - Ribose triphosphate - D-Ribose 5-triphosphate
formula: C5H13O14P3
kcf:
ATOM        22
            1   C1y C    22.0424  -14.0003
            2   C1y C    22.4670  -15.3383
            3   C1b C    20.7107  -13.5629
            4   O2x O    23.1680  -13.1834
            5   C1y C    23.8756  -15.3383
            6   O1a O    21.7770  -16.4005
            7   O2b O    19.6686  -14.4956
            8   C1y C    24.3068  -14.0003
            9   O1a O    24.6991  -16.4005
            10  P1b P    18.2661  -14.4893
            11  O1a O    25.6319  -13.5629
            12  O2c O    16.8703  -14.4893
            13  O1c O    18.2726  -13.0933
            14  O3b O    18.2661  -15.8916
            15  P1b P    15.4678  -14.4893
            16  O2c O    14.0720  -14.4893
            17  O1c O    15.4678  -13.0933
            18  O3b O    15.4678  -15.8916
            19  P1b P    12.6694  -14.4893
            20  O1c O    11.2736  -14.4893
            21  O1c O    12.6694  -13.0933
            22  O3b O    12.6694  -15.8916
BOND        22
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1 #Up
            11   10  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    5   8 1


entry: C02885
name: --- - S-Alkyl thiosulfate
formula: HS2O3R
kcf:
ATOM        6
            1   S4a S    19.0497  -14.7598
            2   S3a S    17.7302  -14.7598
            3   O1d O    19.0497  -13.4462
            4   O3c O    20.3633  -14.7598
            5   O3c O    19.0497  -16.0793
            6   R   R    16.4833  -13.5552
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1


entry: C02886
name: --- - S-Hexyl-glutathione - S-Hexyl-L-glutathione
formula: C16H29N3O6S
kcf:
ATOM        26
            1   C1c C    19.3971  -13.6005
            2   C5a C    20.5729  -12.9224
            3   N1b N    18.2277  -12.9224
            4   C1b C    19.4220  -15.1991
            5   N1b N    21.9662  -13.9178
            6   O5a O    20.5729  -11.5728
            7   C5a C    17.0521  -13.6005
            8   S2a S    18.1220  -15.9517
            9   C1b C    23.2910  -12.7545
            10  C1b C    15.8826  -12.9224
            11  O5a O    17.0521  -14.8865
            12  C1b C    18.1220  -17.3078
            13  C6a C    24.4604  -13.4263
            14  C1b C    14.7134  -13.6005
            15  C1b C    16.9527  -17.9857
            16  O6a O    24.4543  -14.8524
            17  O6a O    25.6299  -12.7484
            18  C1c C    13.5376  -12.9224
            19  C1b C    15.7769  -17.3078
            20  C6a C    12.3683  -13.6005
            21  N1a N    13.5376  -11.5728
            22  C1b C    14.6075  -17.9857
            23  O6a O    11.1989  -12.9224
            24  O6a O    12.3745  -14.8865
            25  C1b C    13.4382  -17.3078
            26  C1a C    12.2625  -17.9857
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1 #Up
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 2
            24   22  25 1
            25   25  26 1


entry: C02887
name: --- - Sinapoyl malate - Sinapoyl-(S)-malate
formula: C15H16O9
kcf:
ATOM        24
            1   C8y C    23.8000  -20.5100
            2   C8x C    23.8000  -21.9100
            3   C8y C    25.0124  -22.6100
            4   C8y C    26.2249  -21.9100
            5   C8y C    26.2249  -20.5100
            6   C8x C    25.0124  -19.8100
            7   O2a O    27.4560  -19.7990
            8   C1a C    27.4560  -18.3990
            9   O1a O    27.4560  -22.6210
            10  O2a O    25.0124  -24.0098
            11  C1a C    23.7832  -24.7197
            12  C2b C    22.5876  -19.8100
            13  C2b C    21.3921  -20.5004
            14  C7a C    20.2047  -19.8149
            15  O7a O    19.0135  -20.5029
            16  O7a O    20.2045  -18.4102
            17  C1c C    17.8240  -19.8162
            18  C1b C    16.6339  -20.5035
            19  C6a C    17.8238  -18.4102
            20  O6a O    16.6309  -17.7216
            21  O6a O    19.0558  -17.6986
            22  C6a C    16.6339  -21.9035
            23  O6a O    15.4385  -22.5940
            24  O6a O    17.8687  -22.6165
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     4   9 1
            10    3  10 1
            11   10  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   17  15 1 #Up
            18   17  18 1
            19   17  19 1
            20   19  20 2
            21   19  21 1
            22   18  22 1
            23   22  23 1
            24   22  24 2


entry: C02888
name: --- - Sorbose 1-phosphate - L-Sorbose 1P - L-xylo-Hexulose 1-phosphate - L-Sorbose 1-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1c C     0.4793    0.1793
            2   C1c C     1.1966   -0.2345
            3   C5a C    -0.2379   -0.2345
            4   O1a O     0.4793    1.0069
            5   C1c C     1.9172    0.1793
            6   O1a O     1.1966   -1.0621
            7   C1b C    -0.9552    0.1793
            8   O5a O    -0.2379   -1.0621
            9   C1b C     2.6345   -0.2345
            10  O1a O     1.9172    1.0069
            11  O2b O    -1.6724   -0.2345
            12  O1a O     3.3517    0.1793
            13  P1b P    -2.3897    0.1793
            14  O1c O    -3.1103   -0.2345
            15  O1c O    -2.3897    1.0069
            16  O3b O    -2.1759   -0.6207
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 2
            8     5   9 1
            9     5  10 1 #Up
            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: C02890
name: --- - Tetrahydropalmatine
formula: C21H25NO4
kcf:
ATOM        26
            1   C1y C    -0.1069    0.2276
            2   C8y C    -0.8310    0.6276
            3   N1y N     0.6069    0.6448
            4   C1x C    -0.1034   -0.5966
            5   C8y C    -0.8379    1.4552
            6   C8x C    -1.5414    0.2000
            7   C1x C     1.3207    0.2414
            8   C1x C     0.5966    1.4724
            9   C8y C     0.6207   -1.0035
            10  C8x C    -1.5655    1.8655
            11  C1x C    -0.1276    1.8793
            12  C8y C    -2.2690    0.6034
            13  C8y C     1.3310   -0.5862
            14  C8x C     0.6241   -1.8310
            15  C8y C    -2.2828    1.4345
            16  O2a O    -2.9759    0.1793
            17  C8y C     2.0448   -0.9966
            18  C8x C     1.3414   -2.2345
            19  O2a O    -3.0035    1.8345
            20  C1a C    -3.6966    0.5793
            21  C8y C     2.0552   -1.8172
            22  O2a O     2.7621   -0.5724
            23  C1a C    -3.7103    1.4103
            24  O2a O     2.7724   -2.2310
            25  C1a C     3.4793   -0.9759
            26  C1a C     3.4931   -1.8103
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26    8  11 1
            27    9  13 2
            28   12  15 2
            29   18  21 1


entry: C02892
name: --- - Thiamin acetic acid - Thiamine acetic acid
formula: C12H15N4O2S
kcf:
ATOM        19
            1   N5y N    31.7570   -7.9036 #+
            2   C8y C    32.7437   -8.9020
            3   C1b C    30.5428   -7.2089
            4   C8x C    32.3994   -6.6602
            5   C8y C    33.9873   -8.2715
            6   C1a C    32.5919  -10.3498
            7   C8y C    29.3343   -7.9153
            8   S2x S    33.7770   -6.8878
            9   C1b C    35.2308   -8.9077
            10  C8y C    29.3343   -9.3164
            11  C8x C    28.1084   -7.2147
            12  C6a C    36.4042   -8.1547
            13  N5x N    28.1084  -10.0346
            14  N5x N    26.9057   -7.9153
            15  O6a O    37.6477   -8.7911
            16  C8y C    26.9057   -9.3164
            17  C1a C    25.6972  -10.0170
            18  O6a O    36.3343   -6.7215
            19  N1a N    30.5429  -10.0091
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 2
            16   16  17 1
            17    5   8 1
            18   14  16 1
            19   12  18 2
            20   10  19 1


entry: C02893
name: --- - Unsaturated alcohol
formula: C6H12O
kcf:
ATOM        7
            1   C2c C    -0.0931    0.1621
            2   C1b C    -0.0931   -0.5897
            3   C2b C    -0.7414    0.5345
            4   C1b C     0.5552    0.5345
            5   C1a C     0.5552   -0.9655
            6   C1a C    -1.3931    0.1621
            7   O1a O     1.2069    0.1621
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1


entry: C02894
name: --- - Watasenia luciferin
formula: C26H21N3O9S2
kcf:
ATOM        40
            1   C8y C    21.8396  -15.6449
            2   N4y N    20.6546  -14.9678
            3   C8y C    21.8220  -17.0049
            4   N5x N    23.0303  -14.9502
            5   C8x C    19.4754  -15.6624
            6   C8y C    20.6837  -13.5611
            7   N4x N    20.6663  -17.6997
            8   C1b C    23.0129  -17.6880
            9   C8y C    23.0245  -13.5785
            10  C8y C    19.4754  -17.0166
            11  O5x O    19.7322  -12.5745
            12  C8y C    24.1861  -16.9992
            13  C1b C    23.9525  -12.6270
            14  C8y C    18.2964  -17.7054
            15  C8x C    25.3711  -17.6821
            16  C8x C    24.1861  -15.6390
            17  C8y C    25.3477  -12.6270
            18  C8x C    18.2964  -19.0889
            19  C8x C    17.0998  -17.0166
            20  C8x C    26.5618  -17.0049
            21  C8x C    25.3594  -14.9502
            22  C8x C    26.0249  -13.8179
            23  C8x C    26.0482  -11.4597
            24  C8x C    17.0998  -19.7835
            25  C8x C    15.9148  -17.7054
            26  C8x C    26.5501  -15.6273
            27  C8x C    27.3908  -13.8413
            28  C8x C    27.4141  -11.4714
            29  C8y C    15.9148  -19.0889
            30  C8y C    28.0796  -12.6504
            31  O2a O    14.7298  -19.7661
            32  O2a O    29.5797  -12.6270
            33  S4a S    13.3298  -19.7661
            34  O3c O    13.3298  -18.3661
            35  O3c O    11.9299  -19.7661
            36  O1d O    13.3298  -21.1661
            37  S4a S    30.9797  -12.6270
            38  O3c O    30.9797  -11.2271
            39  O3c O    32.3797  -12.6270
            40  O1d O    30.9797  -14.0270
BOND        44
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 2
            25   20  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   27  30 1
            30   29  31 1
            31   30  32 1
            32    6   9 1
            33    7  10 1
            34   21  26 2
            35   25  29 1
            36   28  30 2
            37   31  33 1
            38   33  34 2
            39   33  35 2
            40   33  36 1
            41   32  37 1
            42   37  38 2
            43   37  39 2
            44   37  40 1


entry: C02895
name: --- - Xylitol 5-phosphate
formula: C5H13O8P
kcf:
ATOM        14
            1   C1c C    -0.8828    0.2621
            2   C1c C    -0.1690   -0.1483
            3   C1c C    -1.5966   -0.1483
            4   O1a O    -0.8828    1.0897
            5   C1b C     0.5448    0.2621
            6   O1a O    -0.1690   -0.9759
            7   C1b C    -2.3103    0.2621
            8   O1a O    -1.5966   -0.9759
            9   O2b O     1.2621   -0.1483
            10  O1a O    -3.0276   -0.1483
            11  P1b P     1.9759    0.2621
            12  O1c O     2.6897   -0.1483
            13  O1c O     1.9759    1.0897
            14  O3b O     2.1897   -0.5345
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2


entry: C02896
name: --- - alpha,omega-Diamine
formula: C2H8N2(C2H4)n
kcf:
ATOM        6
            1   C1b C    -0.3586    0.2000
            2   C1b C     0.3483   -0.2034
            3   C1b C    -1.1172   -0.2034
            4   C1b C     1.1552    0.2000
            5   N1a N    -1.8759    0.2000
            6   N1a N     1.8552   -0.2034
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1


entry: C02897
name: --- - alpha-D-Arabinoside
formula: C5H9O5R
kcf:
ATOM        11
            1   C1y C    17.9175  -13.3953
            2   C1y C    17.9110  -14.7869
            3   O2x O    19.1130  -12.6994
            4   O2a O    16.7282  -12.7057
            5   C1y C    19.0941  -15.4827
            6   O1a O    16.7155  -15.4701
            7   C1x C    20.3150  -13.4079
            8   R   R    15.3807  -13.5216
            9   C1y C    20.3085  -14.7996
            10  O1a O    19.0877  -16.8555
            11  O1a O    21.4916  -15.4954
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1 #Up
            11    7   9 1


entry: C02899
name: --- - beta-Cyclopiazonate
formula: C20H22N2O3
kcf:
ATOM        25
            1   C8y C    15.9054  -16.2552
            2   C8y C    17.1081  -15.5896
            3   C8y C    15.9054  -17.6627
            4   C8y C    14.6833  -15.5640
            5   C1b C    17.3770  -14.2270
            6   C8x C    17.9975  -16.7157
            7   N4x N    17.3446  -17.9889
            8   C8x C    14.6833  -18.3728
            9   C8x C    13.4805  -16.2552
            10  C1b C    14.7341  -14.1502
            11  C1y C    18.6949  -13.7791
            12  C8x C    13.4805  -17.6627
            13  C2b C    15.8861  -13.4336
            14  C2y C    19.8338  -14.5853
            15  N1x N    19.0407  -12.4482
            16  C2c C    15.8861  -12.0387
            17  C2y C    20.9471  -13.7470
            18  O1a O    19.7894  -15.9735
            19  C5x C    20.5057  -12.4354
            20  C1a C    17.0890  -11.3349
            21  C1a C    14.6769  -11.3414
            22  C5a C    22.2715  -14.1565
            23  O5x O    21.3819  -11.3730
            24  C1a C    22.5851  -15.5130
            25  O5a O    23.2951  -13.2032
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10   11   5 1 #Down
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   13  16 2
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 2
            23   22  24 1
            24   22  25 2
            25    6   7 1
            26    9  12 1
            27   17  19 1


entry: C02900
name: --- - beta-D-Galactosyl-R
formula: C6H11O6R
kcf:
ATOM        13
            1   C1y C    16.9638  -13.3965
            2   O2x O    18.1559  -12.7089
            3   C1y C    16.9638  -14.7649
            4   C1b C    15.7908  -12.7089
            5   C1y C    19.3479  -13.3965
            6   C1y C    18.1559  -15.4524
            7   O1a O    15.7208  -15.5224
            8   O1a O    14.7375  -13.5856
            9   C1y C    19.3479  -14.7649
            10  O2a O    20.5463  -12.7153
            11  O1a O    18.1621  -16.8211
            12  O1a O    20.5399  -15.4524
            13  R   R    22.1040  -13.5036
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: C02903
name: --- - omega-Aminoaldehyde
formula: C2H5NO(C2H4)n
kcf:
ATOM        6
            1   C1b C    -0.3655    0.2034
            2   C1b C     0.3517   -0.2103
            3   C1b C    -1.1448   -0.2103
            4   C4a C     1.1759    0.2034
            5   N1a N    -1.8621    0.2034
            6   O4a O     1.8931   -0.2103
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2


entry: C02904
name: --- - p-Menthane-3,8-diol
formula: C10H20O2
kcf:
ATOM        12
            1   C1d C     0.9931    0.5138
            2   C1y C     0.2793    0.1000
            3   C1a C     0.9931    1.3379
            4   C1a C     1.2069   -0.2828
            5   O1a O     1.7069    0.1000
            6   C1y C    -0.4345    0.5138
            7   C1x C     0.2793   -0.7241
            8   C1x C    -1.1483    0.1000
            9   O1a O    -0.4310    1.3379
            10  C1x C    -0.4345   -1.1379
            11  C1y C    -1.1483   -0.7241
            12  C1a C    -1.8621   -1.1379
BOND        12
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11   11  12 1 #Up
            12   10  11 1


entry: C02905
name: --- - tRNA(Asp)-queuosine
formula: C27H39N5O19P2R2(C5H8O6PR)n(C5H8O6PR)n
kcf:
ATOM        81
            1   N4y N     1.0207    0.4241
            2   C8y C     1.1276    0.9517
            3   C1y C     0.5069    0.2552
            4   C8x C     1.4862    0.1586
            5   C8y C     1.6621    1.0069
            6   N5x N     0.8138    1.3793
            7   C1y C     0.3448   -0.2586
            8   O2x O     0.0517    0.5897
            9   C8y C     1.8793    0.5172
            10  C8y C     1.8759    1.4966
            11  C8y C     1.0310    1.8690
            12  C1y C    -0.2207   -0.2586
            13  O1a O     0.6724   -0.7034
            14  C1y C    -0.3897    0.2690
            15  C1b C     2.3379    0.2517
            16  N4x N     1.5586    1.9241
            17  O5x O     2.4069    1.5517
            18  N1a N     0.7138    2.3000
            19  O2b O    -0.6069   -0.9793
            20  C1b C    -0.6586    0.8276
            21  N1b N     2.3345   -0.2724
            22  P1b P    -0.6069   -1.5310
            23  O2b O    -1.2103    0.8276
            24  C1y C     2.7034   -0.6448
            25  O2b O     0.2552   -1.5276
            26  O1c O    -0.6069   -2.0862
            27  O3b O    -1.1621   -1.5310
            28  P1b P    -2.1310    0.8276
            29  C1y C     3.2207   -0.6172
            30  C2x C     2.5655   -1.1483
            31  C1b C     0.8310   -1.5276
            32  O2b O    -2.1310    1.3759
            33  O1c O    -2.1310    0.2724
            34  O3b O    -2.6793    0.8276
            35  C1y C     3.4034   -1.1035
            36  O1a O     3.5034   -0.1828
            37  C2x C     3.0000   -1.4310
            38  C1y C     1.1138   -2.0276
            39  C1y C    -2.1276    1.9276
            40  O1a O     3.9103   -1.2414
            41  C1y C     1.2586   -2.5828
            42  O2x O     1.5931   -1.7172
            43  C1y C    -2.3034    2.4552
            44  C1y C    -1.5621    1.9276
            45  C1y C     1.8310   -2.6103
            46  O2b O     0.8966   -3.0310
            47  C1y C     2.0414   -2.0759
            48  O2x O    -1.8552    2.7759
            49  C1b C    -2.6414    2.9241
            50  C1y C    -1.4034    2.4483
            51  O1a O    -1.2379    1.4862
            52  O1a O     2.1483   -3.0966
            53  P1b P     0.8931   -3.6069
            54  R   R     2.5966   -1.9276
            55  O2b O    -3.2207    2.9276
            56  R   R    -0.8759    2.6172
            57  O2b O     1.7931   -3.6069
            58  O1c O     0.8897   -4.1828
            59  O3b O     0.3172   -3.6069
            60  P1b P    -4.0793    2.9310
            61  C1b C     2.3724   -3.6069
            62  O2b O    -4.0828    3.5069
            63  O1c O    -4.0828    2.3552
            64  O3b O    -4.6586    2.9310
            65  C1y C     2.6552   -4.1069
            66  C1y C    -3.9310    4.0655
            67  O2x O     3.1345   -3.7931
            68  C1y C     2.8034   -4.6586
            69  C1y C    -4.1103    4.6138
            70  C1y C    -3.3586    4.0655
            71  C1y C     3.5828   -4.1552
            72  C1y C     3.3759   -4.6931
            73  O1a O     2.4414   -5.1069
            74  O2x O    -3.6448    4.9517
            75  C1b C    -4.6586    4.7931
            76  C1y C    -3.1793    4.6138
            77  O1a O    -3.0207    3.6000
            78  R   R     4.1379   -4.0034
            79  O1a O     3.6897   -5.1759
            80  O1a O    -5.1655    4.5069
            81  R   R    -2.6345    4.7931
BOND        88
            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    7  13 1 #Down
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 1
            18   12  19 1 #Down
            19   14  20 1 #Up
            20   15  21 1
            21   19  22 1
            22   20  23 1
            23   24  21 1 #Down
            24   22  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 1
            29   24  30 1
            30   25  31 1
            31   28  32 1
            32   28  33 1
            33   28  34 2
            34   29  35 1
            35   29  36 1 #Up
            36   30  37 2
            37   38  31 1 #Up
            38   39  32 1 #Down
            39   35  40 1 #Up
            40   38  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 1
            44   41  45 1
            45   41  46 1 #Down
            46   42  47 1
            47   43  48 1
            48   43  49 1 #Up
            49   44  50 1
            50   44  51 1 #Down
            51   45  52 1 #Down
            52   46  53 1
            53   47  54 1 #Up
            54   49  55 1
            55   50  56 1 #Up
            56   53  57 1
            57   53  58 1
            58   53  59 2
            59   55  60 1
            60   57  61 1
            61   60  62 1
            62   60  63 1
            63   60  64 2
            64   65  61 1 #Up
            65   66  62 1 #Down
            66   65  67 1
            67   65  68 1
            68   66  69 1
            69   66  70 1
            70   67  71 1
            71   68  72 1
            72   68  73 1 #Down
            73   69  74 1
            74   69  75 1 #Up
            75   70  76 1
            76   70  77 1 #Down
            77   71  78 1 #Up
            78   72  79 1 #Down
            79   75  80 1
            80   76  81 1 #Up
            81    5   9 1
            82   11  16 1
            83   12  14 1
            84   35  37 1
            85   45  47 1
            86   48  50 1
            87   71  72 1
            88   74  76 1


entry: C02906
name: --- - Dihydromyricetin - Ampelopsin - (+)-Dihydromyricetin - (+)-Ampelopsin
formula: C15H12O8
kcf:
ATOM        23
            1   C8y C    -1.2483   -0.0103
            2   C8y C    -1.2414   -0.8379
            3   O2x O    -0.5310    0.4103
            4   C8x C    -1.9621    0.4034
            5   C5x C    -0.5207   -1.2483
            6   C8y C    -1.9552   -1.2552
            7   C1y C     0.1862    0.0000
            8   C8y C    -2.6793   -0.0138
            9   C1y C     0.1931   -0.8276
            10  O5x O    -0.5138   -2.0759
            11  C8x C    -2.6759   -0.8414
            12  O1a O    -1.9517   -2.0828
            13  C8y C     0.9034    0.4172
            14  O1a O    -3.3931    0.4000
            15  O1a O     0.9103   -1.2345
            16  C8x C     0.8931    1.2483
            17  C8x C     1.6207    0.0103
            18  C8y C     1.6069    1.6690
            19  C8y C     2.3345    0.4276
            20  C8y C     2.3310    1.2552
            21  O1a O     1.6035    2.4931
            22  O1a O     3.0517    0.0207
            23  O1a O     3.0414    1.6724
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   13  16 2
            16   13  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23    7   9 1
            24    8  11 2
            25   19  20 1


entry: C02909
name: --- - (2-Naphthyl)methanol - 2-Naphthalenemethanol - 2-Hydroxymethylnaphthalene
formula: C11H10O
kcf:
ATOM        12
            1   C8y C    17.2146  -14.0962
            2   C8y C    17.2146  -15.4943
            3   C8x C    18.4220  -13.3845
            4   C8x C    16.0009  -13.4036
            5   C8x C    18.4347  -16.1932
            6   C8x C    16.0009  -16.1995
            7   C8y C    19.6421  -14.0899
            8   C8x C    14.8000  -14.0962
            9   C8x C    19.6929  -15.6022
            10  C8x C    14.8000  -15.4943
            11  C1b C    20.8430  -13.4036
            12  O1a O    22.0377  -14.1026
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12    7   9 2
            13    8  10 1


entry: C02911
name: --- - (R)-Hydroxyglutarate
formula: C5H8O5
kcf:
ATOM        10
            1   C1c C    19.6436  -14.4210
            2   C1b C    18.4278  -15.1223
            3   C6a C    20.8530  -15.1223
            4   O1a O    19.6436  -13.0187
            5   C1b C    17.2184  -14.4210
            6   O6a O    20.8465  -16.5183
            7   O6a O    22.0625  -14.4147
            8   C6a C    16.0026  -15.1223
            9   O6a O    14.7931  -14.4147
            10  O6a O    16.0089  -16.5183
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: C02912
name: --- - (R)-Propane-1,2-diol - (R)-1,2-Propanediol - (R)-Propylene glycol
formula: C3H8O2
kcf:
ATOM        5
            1   C1c C    17.7877  -15.1200
            2   C1b C    18.9968  -15.8210
            3   C1a C    16.5723  -15.8210
            4   O1a O    17.7877  -13.7181
            5   O1a O    20.2056  -15.1200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1


entry: C02914
name: --- - (S)-2-O-Sulfolactate
formula: C3H6O6S
kcf:
ATOM        10
            1   S4a S    20.3704  -15.2462
            2   O2a O    18.9941  -15.2462
            3   O1d O    20.3641  -13.8699
            4   O3c O    21.7467  -15.2462
            5   O3c O    20.3641  -16.6287
            6   C1c C    17.4780  -15.2841
            7   C6a C    16.7613  -14.1046
            8   C1a C    16.8185  -16.4956
            9   O6a O    15.1884  -14.0855
            10  O6a O    17.4208  -12.8931
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            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


entry: C02915
name: --- - (S)-N-Methylcanadine
formula: C21H24NO4
kcf:
ATOM        26
            1   C1y C    -0.2966    0.2172
            2   C8y C    -1.0207    0.6172
            3   N2y N     0.4172    0.6345 #+
            4   C1x C    -0.2931   -0.6034
            5   C8y C    -1.0276    1.4483
            6   C8x C    -1.7310    0.1897
            7   C1x C     1.1345    0.2310
            8   C1x C     0.4069    1.4621
            9   C1a C     0.9966    1.2241
            10  C8y C     0.4310   -1.0138
            11  C8x C    -1.7552    1.8552
            12  C1x C    -0.3138    1.8724
            13  C8y C    -2.4586    0.5931
            14  C8y C     1.1414   -0.5931
            15  C8x C     0.4345   -1.8379
            16  C8y C    -2.4724    1.4241
            17  O2x O    -3.2448    0.3241
            18  C8y C     1.8586   -1.0035
            19  C8x C     1.1552   -2.2414
            20  O2x O    -3.2655    1.6724
            21  C1x C    -3.7448    0.9897
            22  C8y C     1.8655   -1.8276
            23  O2a O     2.5724   -0.5793
            24  O2a O     2.5828   -2.2379
            25  C1a C     3.2897   -0.9862
            26  C1a C     3.3034   -1.8207
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 2
            22   18  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26    8  12 1
            27   10  14 2
            28   13  16 2
            29   19  22 1
            30   20  21 1


entry: C02916
name: --- - (S)-Norlaudanosoline - (S)-Tetrahydropapaveroline
formula: C16H17NO4
kcf:
ATOM        21
            1   C8y C    -0.7828    0.6103
            2   C1y C    -0.0690    0.1966
            3   C8y C    -0.7828    1.4345
            4   C8x C    -1.4966    0.1966
            5   C1b C    -0.0690   -0.6276
            6   N1x N     0.6483    0.6103
            7   C8x C    -1.4966    1.8448
            8   C1x C    -0.0690    1.8448
            9   C8y C    -2.2138    0.6103
            10  C8y C     0.6448   -1.0414
            11  C1x C     0.6483    1.4345
            12  C8y C    -2.2138    1.4345
            13  O1a O    -2.9276    0.1966
            14  C8x C     1.3621   -0.6276
            15  C8x C     0.6448   -1.8655
            16  O1a O    -2.9276    1.8483
            17  C8y C     2.0759   -1.0414
            18  C8x C     1.3621   -2.2793
            19  C8y C     2.0759   -1.8655
            20  O1a O     2.7897   -0.6276
            21  O1a O     2.7897   -2.2793
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Up
            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 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   14  17 2
            17   15  18 1
            18   17  19 1
            19   17  20 1
            20   19  21 1
            21    8  11 1
            22    9  12 1
            23   18  19 2


entry: C02917
name: --- - (S)-Propane-1,2-diol - (S)-1,2-Propanediol - (S)-Propylene glycol
formula: C3H8O2
kcf:
ATOM        5
            1   C1c C    17.7877  -15.1200
            2   C1b C    18.9968  -15.8210
            3   C1a C    16.5723  -15.8210
            4   O1a O    17.7877  -13.8581
            5   O1a O    20.2056  -15.1200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1


entry: C02918
name: --- - 1-Methylnicotinamide
formula: C7H9N2O
kcf:
ATOM        10
            1   C8y C     0.2207    0.2931
            2   C8x C     0.2207   -0.5414
            3   C8x C    -0.5034    0.7069
            4   C5a C     0.9310    0.7103
            5   N5y N    -0.5034   -0.9655 #+
            6   C8x C    -1.2207    0.2931
            7   N1a N     1.6517    0.2966
            8   O5a O     0.9276    1.5345
            9   C8x C    -1.2207   -0.5414
            10  C1a C    -0.5034   -1.7828
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: C02919
name: --- - 1-Sinapoyl-D-glucose
formula: C17H22O10
kcf:
ATOM        27
            1   C8y C    18.8846  -15.1831
            2   C8y C    20.1275  -15.8237
            3   C8y C    18.8846  -13.7352
            4   O2a O    17.7057  -15.8302
            5   C8x C    21.3511  -15.1190
            6   O2a O    20.1338  -17.0740
            7   C8x C    20.1403  -13.0177
            8   O2a O    17.7122  -13.0177
            9   C1y C    16.4884  -16.5221
            10  C8y C    21.3511  -13.7289
            11  C1a C    21.3383  -17.7724
            12  C1a C    17.7185  -11.7222
            13  O2x O    15.2713  -15.8237
            14  C1y C    16.4884  -17.9187
            15  C2b C    22.5619  -13.0368
            16  C1y C    14.0668  -16.5221
            17  C1y C    15.2713  -18.6107
            18  O1a O    17.6994  -18.6107
            19  C2b C    22.5684  -11.6402
            20  C1y C    14.0668  -17.9187
            21  C1b C    12.8688  -15.8237
            22  O1a O    15.2713  -20.0008
            23  C6a C    23.7792  -10.9483
            24  O1a O    12.8688  -18.6107
            25  O1a O    11.8054  -16.7207
            26  O6a O    24.9772  -11.6596
            27  O6a O    23.7792   -9.5581
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     9   4 1 #Up
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1 #Down
            18   15  19 2
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 1 #Down
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27    7  10 1
            28   17  20 1


entry: C02920
name: --- - 2'-Hydroxyformononetin - 2'-Hydroformononetin
formula: C16H12O5
kcf:
ATOM        21
            1   C8y C    18.4683  -14.4761
            2   C8y C    19.6710  -15.1734
            3   C8y C    17.2400  -15.1734
            4   C8x C    18.4555  -13.0560
            5   C8y C    20.8735  -14.4826
            6   C8x C    19.6773  -16.5616
            7   C8y C    16.0120  -14.4698
            8   O5x O    17.2337  -16.5679
            9   O2x O    17.2272  -12.3459
            10  C8x C    22.0761  -15.1669
            11  O1a O    20.8672  -13.2279
            12  C8x C    20.8735  -17.2652
            13  C8y C    16.0120  -13.0623
            14  C8x C    14.7900  -15.1797
            15  C8y C    22.0826  -16.5616
            16  C8x C    14.7900  -12.3652
            17  C8x C    13.5810  -14.4698
            18  O2a O    23.2916  -17.2524
            19  C8y C    13.5810  -13.0623
            20  C1a C    24.5578  -16.4788
            21  O1a O    12.3784  -12.3652
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     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: C02921
name: --- - 2'-Hydroxyisoflavone
formula: C15H10O3
comment: generic compound
kcf:
ATOM        18
            1   C8y C    19.0420  -14.4514
            2   C8y C    20.2497  -15.1478
            3   C8y C    17.8150  -15.1478
            4   C8x C    19.0357  -13.0328
            5   C8y C    21.4448  -14.4514
            6   C8x C    20.2497  -16.5346
            7   C8y C    16.5882  -14.4449
            8   O5x O    17.8150  -16.5410
            9   O2x O    17.8087  -12.3234
            10  C8x C    22.6525  -15.1415
            11  O1a O    21.4384  -13.2047
            12  C8x C    21.4511  -17.2375
            13  C8y C    16.5882  -13.0391
            14  C8x C    15.3677  -15.1543
            15  C8x C    22.6525  -16.5346
            16  C8x C    15.3677  -12.3425
            17  C8x C    14.1663  -14.4449
            18  C8x C    14.1663  -13.0391
BOND        20
            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    6  12 2
            12    7  13 1
            13    7  14 2
            14   10  15 2
            15   13  16 2
            16   14  17 1
            17   16  18 1
            18    9  13 1
            19   12  15 1
            20   17  18 2


entry: C02922
name: --- - 2'-O-Methyllicodione
formula: C16H14O5
kcf:
ATOM        21
            1   C8y C    16.6067  -14.0824
            2   C8y C    15.3839  -13.3910
            3   C5a C    17.8296  -13.3719
            4   C8x C    16.6067  -15.4910
            5   C8x C    14.1803  -14.0824
            6   O2a O    15.3839  -12.1354
            7   C1b C    19.0587  -14.0761
            8   O5a O    17.8231  -12.1163
            9   C8x C    15.3839  -16.2080
            10  C8y C    14.1803  -15.4910
            11  C1a C    14.1740  -11.4440
            12  C5a C    19.0652  -15.4973
            13  O1a O    12.9704  -16.1823
            14  C8y C    20.2751  -16.1952
            15  O5a O    17.8615  -16.2015
            16  C8x C    20.2751  -17.5907
            17  C8x C    21.4722  -15.5038
            18  C8x C    21.4787  -18.2949
            19  C8x C    22.6823  -16.1887
            20  C8y C    22.6823  -17.5844
            21  O1a O    23.8923  -18.2758
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    9  10 1
            22   19  20 1


entry: C02923
name: --- - 2,3-Dihydroxytoluene - 3-Methylcatechol
formula: C7H8O2
kcf:
ATOM        9
            1   C8y C     0.3655    0.2138
            2   C8y C    -0.2931    0.5862
            3   C8y C     0.3655   -0.5448
            4   O1a O     1.0138    0.5897
            5   C8x C    -0.9414    0.2138
            6   C1a C    -0.2931    1.3379
            7   C8x C    -0.2931   -0.9276
            8   O1a O     1.0172   -0.9207
            9   C8x C    -0.9414   -0.5448
BOND        9
            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     5   9 1
            9     7   9 2


entry: C02924
name: --- - Dimercaprol - 2,3-Mercaptopropanol - 2,3-Dimercapto-1-propanol - British anti-lewisite
formula: C3H8OS2
kcf:
ATOM        6
            1   C1c C    21.7700  -16.6600
            2   C1b C    22.9791  -15.9591
            3   C1b C    20.5552  -15.9591
            4   S1a S    21.7642  -18.0618
            5   O1a O    24.1939  -16.6600
            6   S1a S    19.3518  -16.6658
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1


entry: C02926
name: --- - 2-Aminobutan-4-olide
formula: C4H7NO2
kcf:
ATOM        7
            1   C1y C    17.8853  -15.1019
            2   C7x C    18.9866  -14.4667
            3   C1x C    16.7898  -14.4667
            4   N1a N    17.8853  -16.3722
            5   O7x O    18.9866  -13.2024
            6   O7x O    20.0822  -15.1019
            7   C1x C    16.7898  -13.2024
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   7 1


entry: C02927
name: --- - 2-Caffeoylisocitrate
formula: C15H14O10
kcf:
ATOM        25
            1   C1c C     0.9724    0.4931
            2   C1c C     1.6862    0.9069
            3   O7a O     0.2586    0.9069
            4   C6a C     0.9724   -0.3310
            5   C1b C     1.6897    1.7310
            6   C6a C     2.4000    0.4931
            7   C7a C    -0.4552    0.4966
            8   O6a O     1.6862   -0.7448
            9   O6a O     0.2552   -0.7414
            10  C6a C     0.9759    2.1448
            11  O6a O     2.4000   -0.3345
            12  O6a O     3.1172    0.9034
            13  C2b C    -1.1690    0.9103
            14  O7a O    -0.4586   -0.3310
            15  O6a O     0.9759    2.9690
            16  O6a O     0.2586    1.7310
            17  C2b C    -1.8862    0.4966
            18  C8y C    -1.8862   -0.3276
            19  C8x C    -1.1759   -0.7414
            20  C8x C    -2.6034   -0.7414
            21  C8y C    -1.1759   -1.5655
            22  C8x C    -2.6034   -1.5655
            23  C8y C    -1.8862   -1.9793
            24  O1a O    -0.4586   -1.9759
            25  O1a O    -1.8862   -2.8034
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   10  16 2
            16   13  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23   21  24 1
            24   23  25 1
            25   22  23 1


entry: C02928
name: --- - 2-Dehydro-D-xylonate
formula: C5H8O6
kcf:
ATOM        11
            1   C1c C     0.1310    0.2241
            2   C5a C    -0.5862   -0.1862
            3   C1c C     0.8448   -0.1862
            4   O1a O     0.1310    1.0483
            5   C6a C    -1.3000    0.2241
            6   O5a O    -0.5862   -1.0138
            7   C1b C     1.5586    0.2241
            8   O1a O     0.8448   -1.0138
            9   O6a O    -2.0138   -0.1862
            10  O6a O    -1.3000    1.0483
            11  O1a O     2.2724   -0.1862
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 2
            10    7  11 1


entry: C02929
name: --- - 2-Hydroxy carboxylate
formula: C2H3O3R
kcf:
ATOM        6
            1   C6a C    19.0146  -15.1174
            2   C1c C    17.8054  -14.4226
            3   O6a O    19.0146  -16.6597
            4   O6a O    20.2306  -14.4226
            5   O1a O    17.8054  -13.0203
            6   R   R    16.5894  -15.1174
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1


entry: C02930
name: --- - 2-Methyleneglutarate
formula: C6H8O4
kcf:
ATOM        10
            1   C2c C    19.6436  -15.1190
            2   C1b C    18.4278  -14.4177
            3   C6a C    20.8530  -14.4177
            4   C2a C    19.6436  -16.5213
            5   C1b C    17.2184  -15.1190
            6   O6a O    22.0625  -15.1253
            7   O6a O    20.8465  -13.0217
            8   C6a C    16.0026  -14.4177
            9   O6a O    16.0089  -13.0217
            10  O6a O    14.7931  -15.1253
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C02932
name: --- - 3,4-Dihydroxypyridine
formula: C5H5NO2
kcf:
ATOM        8
            1   C8y C    17.8229  -15.5194
            2   C8y C    19.0450  -14.8093
            3   C8x C    16.6198  -14.8093
            4   O1a O    17.8164  -16.9080
            5   C8x C    19.0450  -13.4014
            6   O1a O    20.2481  -15.5003
            7   C8x C    16.6198  -13.4014
            8   N5x N    17.8229  -12.7040
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   8 2


entry: C02933
name: --- - 3,5-Dichlorocatechol
formula: C6H4Cl2O2
kcf:
ATOM        10
            1   C8y C     0.5241    0.3034
            2   C8y C    -0.1345    0.6793
            3   C8y C     0.5241   -0.4552
            4   O1a O     1.1724    0.6828
            5   C8x C    -0.7828    0.3034
            6   O1a O    -0.1345    1.4310
            7   C8x C    -0.1345   -0.8379
            8   X   Cl    1.1759   -0.8276
            9   C8y C    -0.7828   -0.4552
            10  X   Cl   -1.4345   -0.8241
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     9  10 1
            10    7   9 1


entry: C02934
name: --- - 3-Dehydrosphinganine - 3-Dehydro-D-sphinganine
formula: C18H37NO2
kcf:
ATOM        21
            1   C1b C    -2.9862    0.1862
            2   C1b C    -2.3069   -0.2069
            3   C5a C    -3.6690   -0.2069
            4   C1b C    -1.6241    0.1862
            5   C1c C    -4.3517    0.1862
            6   O5a O    -3.6690   -0.9931
            7   C1b C    -0.9414   -0.2069
            8   C1b C    -5.0345   -0.2069
            9   N1a N    -4.3517    0.9759
            10  C1b C    -0.2586    0.1862
            11  O1a O    -5.7172    0.1862
            12  C1b C     0.4207   -0.2069
            13  C1b C     1.1035    0.1862
            14  C1b C     1.7862   -0.2069
            15  C1b C     2.4690    0.1862
            16  C1b C     3.1517   -0.2069
            17  C1b C     3.8310    0.1862
            18  C1b C     4.5138   -0.2069
            19  C1b C     5.1966    0.1862
            20  C1b C     5.8793   -0.2069
            21  C1a C     6.5586    0.1862
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1


entry: C02937
name: --- - 3-Indoleacetaldoxime - Indole-3-acetaldehyde oxime
formula: C10H10N2O
kcf:
ATOM        13
            1   C8y C    16.1914  -14.5266
            2   C8y C    18.5104  -14.5266
            3   C8y C    16.1914  -15.8656
            4   C8x C    15.0289  -13.8631
            5   C8x C    18.5104  -15.8656
            6   C1b C    19.4416  -13.5891
            7   N4x N    17.3479  -16.6051
            8   C8x C    15.0289  -16.5413
            9   C8x C    13.8846  -14.5266
            10  C2b C    20.7198  -14.0000
            11  C8x C    13.8846  -15.8656
            12  N2b N    21.6450  -13.1114
            13  O1b O    22.9353  -13.4097
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    8  11 2
            11   10  12 2
            12   12  13 1
            13    5   7 1
            14    9  11 1


entry: C02938
formula: C10H8N2
name:
--- 
- 3-Indoleacetonitrile
- Indol-3-ylacetonitrile
- Indole-3-acetonitrile
- (Indole-3-yl)acetonitrile

kcf:
ATOM        12
            1   C8y C    16.6818  -14.2343
            2   C8y C    16.6818  -15.5649
            3   C8y C    18.9801  -14.2343
            4   C8x C    15.5266  -13.5811
            5   N4x N    17.8310  -16.2364
            6   C8x C    15.5266  -16.2364
            7   C8x C    18.9801  -15.5649
            8   C1b C    19.9117  -13.3089
            9   C8x C    14.3833  -14.2343
            10  C8x C    14.3833  -15.5649
            11  C3b C    21.1818  -13.6476
            12  N3a N    22.4519  -13.9863
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 3
            12    5   7 1
            13    9  10 1


entry: C02939
name: --- - 3-Methylbutanoyl-CoA - Isovaleryl-CoA
formula: C26H44N7O17P3S
kcf:
ATOM        54
            1   N4y N     0.5448    2.1759
            2   C1y C    -0.3241    1.5862
            3   C8y C     1.8586    2.1759
            4   C8x C     0.5448    2.9345
            5   O2x O    -0.9448    2.0345
            6   C1y C    -0.5517    0.8828
            7   C8y C     1.8586    2.9345
            8   N5x N     2.5069    1.7931
            9   N5x N     1.2034    3.3172
            10  C1y C    -1.5552    1.5966
            11  C1y C    -1.3172    0.8828
            12  O1a O    -0.1103    0.2759
            13  C8y C     2.5069    3.3103
            14  C8x C     3.1655    2.1759
            15  C1b C    -2.2586    1.8172
            16  O2b O    -1.7035    0.3621
            17  N5x N     3.1655    2.9345
            18  N1a N     2.5069    4.0586
            19  O2b O    -3.2828    1.3345
            20  P1b P    -2.5000    0.3483
            21  P1b P    -4.4793    1.3207
            22  O1c O    -2.4414    1.0621
            23  O1c O    -3.2345    0.3310
            24  O3b O    -2.5069   -0.4034
            25  O2c O    -4.4862   -0.3138
            26  O1c O    -4.4931    2.0517
            27  O3b O    -5.2345    1.3310
            28  P1b P    -4.4862   -1.7966
            29  O2b O    -3.7034   -1.7828
            30  O1c O    -4.4793   -2.5345
            31  O3b O    -5.2379   -1.7828
            32  C1b C    -3.0586   -1.4069
            33  C1d C    -2.4069   -1.7828
            34  C1c C    -1.4517   -1.4276
            35  C1a C    -2.4069   -2.5345
            36  C1a C    -2.3931   -0.9241
            37  C5a C    -0.8000   -1.8035
            38  O1a O    -1.4517   -0.6793
            39  N1b N    -0.1517   -1.4276
            40  O5a O    -0.8000   -2.5552
            41  C1b C     0.5000   -1.8035
            42  C1b C     1.1483   -1.4276
            43  C5a C     1.7966   -1.8035
            44  N1b N     2.4483   -1.4276
            45  O5a O     1.7966   -2.5552
            46  C1b C     3.0966   -1.8035
            47  C1b C     3.7448   -1.4276
            48  S2a S     4.3966   -1.8035
            49  C5a C     5.0448   -1.4276
            50  C1b C     5.6931   -1.8035
            51  O5a O     5.0448   -0.6793
            52  C1c C     6.3448   -1.4276
            53  C1a C     6.9931   -1.8035
            54  C1a C     6.3448   -0.6793
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C02940
name: --- - 3-Oxo-5alpha-steroid
formula: C19H30O
kcf:
ATOM        20
            1   C1y C    18.4874  -14.5304
            2   C1y C    19.7704  -15.2253
            3   C1z C    17.2807  -15.2379
            4   C1x C    18.4747  -13.1216
            5   C1y C    20.9197  -14.5177
            6   C1x C    19.7067  -16.6975
            7   C1y C    17.2807  -16.6280
            8   C1x C    16.0738  -14.5494
            9   C1a C    17.2743  -13.8607
            10  C1x C    19.6940  -12.4140
            11  C1z C    20.9260  -13.1090
            12  C1x C    22.2528  -14.9474
            13  C1x C    18.4936  -17.3230
            14  C1x C    16.0738  -17.3292
            15  C1x C    14.8862  -15.2379
            16  C1x C    22.2655  -12.6793
            17  C1a C    20.9577  -11.6306
            18  C1x C    23.0740  -13.8292
            19  C5x C    14.8862  -16.6280
            20  O5x O    13.6920  -17.3039
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 2
            20    7  13 1
            21   10  11 1
            22   15  19 1
            23   16  18 1


entry: C02941
name: --- - 3-Oxo-delta1-steroid
formula: C19H28O
kcf:
ATOM        20
            1   C1y C    -0.0724    0.1655
            2   C1y C     0.5897   -0.2138
            3   C1z C    -0.7310   -0.2207
            4   C1x C    -0.0793    0.9345
            5   C1y C     1.2552    0.1724
            6   C1x C     0.5966   -0.9793
            7   C1y C    -0.7310   -0.9793
            8   C2x C    -1.3862    0.1552
            9   C1a C    -0.7276    0.6103
            10  C1x C     0.5862    1.3207
            11  C1z C     1.2586    0.9414
            12  C1x C     1.9828   -0.0621
            13  C1x C    -0.0690   -1.3586
            14  C1x C    -1.3862   -1.3621
            15  C2x C    -2.0379   -0.2207
            16  C1x C     1.9897    1.1759
            17  C1a C     1.2552    1.6931
            18  C1x C     2.4345    0.5483
            19  C5x C    -2.0379   -0.9793
            20  O5x O    -2.6897   -1.3483
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            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: C02942
name: --- - 3-Oxo-hydroxysteroid
formula: C21H30O4
kcf:
ATOM        25
            1   C1y C    17.7782  -15.4712
            2   C1y C    18.9651  -16.1552
            3   C1z C    16.6029  -16.1612
            4   C1y C    17.7665  -14.1030
            5   C1y C    20.1520  -15.4536
            6   C1x C    18.9710  -17.5234
            7   C2y C    16.6029  -17.5177
            8   C1x C    15.4336  -15.4887
            9   C1a C    16.5912  -14.8221
            10  C1x C    18.9534  -13.4071
            11  O1a O    16.5621  -13.4188
            12  C1z C    20.1580  -14.0854
            13  C1x C    22.5376  -15.4595
            14  C1x C    17.7841  -18.1900
            15  C2x C    15.4336  -18.1959
            16  C1x C    14.2701  -16.1612
            17  C1y C    21.3449  -13.4014
            18  C1a C    20.1520  -12.7406
            19  C1x C    22.5435  -14.0971
            20  C5x C    14.2701  -17.5177
            21  C5a C    21.3506  -12.0683
            22  O5x O    13.1066  -18.1783
            23  C1b C    22.5201  -11.3958
            24  O5a O    20.1931  -11.3841
            25  O1a O    23.7187  -12.0975
BOND        28
            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    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 2
            15    8  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   17  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25    7  14 1
            26   10  12 1
            27   16  20 1
            28   17  19 1


entry: C02943
name: --- - 3-Oxoglycyrrhetinate
formula: C30H44O4
kcf:
ATOM        34
            1   C1y C    -0.8034   -0.3069
            2   C1z C    -0.1724   -0.6586
            3   C1z C    -1.4207   -0.6690
            4   C5x C    -0.8069    0.4138
            5   C1z C     0.4483   -0.3000
            6   C1x C    -0.1690   -1.3862
            7   C1a C     0.4690   -1.0345
            8   C1y C    -1.4172   -1.3897
            9   C1x C    -2.0517   -0.3138
            10  C1a C    -1.5310    0.1103
            11  C2x C    -0.1828    0.7759
            12  O5x O    -1.4586    0.7931
            13  C2y C     0.4448    0.4172
            14  C1x C     1.0759   -0.6552
            15  C1a C     0.9276    0.2586
            16  C1x C    -0.7966   -1.7517
            17  C1z C    -2.0414   -1.7586
            18  C1x C    -2.6759   -0.6759
            19  C1y C     1.0621    0.7862
            20  C1x C     1.6793   -0.3759
            21  C5x C    -2.6724   -1.3966
            22  C1a C    -2.7552   -2.2345
            23  C1a C    -2.0414   -2.6276
            24  C1z C     1.6897    0.4310
            25  C1x C     1.0517    1.5103
            26  O5x O    -3.3207   -1.7724
            27  C1x C     2.3172    0.8000
            28  C1a C     2.3379    0.0586
            29  C1z C     1.6793    1.8828
            30  C1x C     2.3172    1.5276
            31  C6a C     2.3241    2.2621
            32  C1a C     1.1448    2.4172
            33  O6a O     2.9759    1.8931
            34  O6a O     2.3724    2.9586
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 2
            12    5  13 1
            13    5  14 1
            14    5  15 1 #Down
            15    6  16 1
            16    8  17 1
            17    9  18 1
            18   13  19 1
            19   14  20 1
            20   17  21 1
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 1
            25   21  26 2
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1
            29   27  30 1
            30   29  31 1 #Up
            31   29  32 1 #Down
            32   31  33 1
            33   31  34 2
            34    8  16 1
            35   11  13 2
            36   18  21 1
            37   20  24 1
            38   29  30 1


entry: C02944
formula: C33H56N7O17P3S
name:
--- 
- 3-cis-Dodecenoyl-CoA
- 3-cis-Dodecenoyl coenzyme A
- (3Z)-Dodecenoyl-CoA
- (3Z)-Dodec-3-enoyl-CoA

kcf:
ATOM        61
            1   N4y N    -0.5828    1.6241
            2   C1y C    -1.0621    1.4966
            3   C8y C    -0.1931    1.3138
            4   C8x C    -0.4034    2.0897
            5   C1y C    -1.2138    1.0310
            6   O2x O    -1.4655    1.7897
            7   C8y C     0.2276    1.5862
            8   N5x N    -0.1655    0.8172
            9   N5x N     0.0966    2.0655
            10  C1y C    -1.7172    1.0310
            11  O1a O    -0.9172    0.6310
            12  C1y C    -1.8690    1.5035
            13  C8y C     0.6724    1.3621
            14  C8x C     0.2828    0.5897
            15  O2b O    -1.9655    0.6793
            16  C1b C    -2.3345    1.6483
            17  N5x N     0.7000    0.8655
            18  N1a N     1.1035    1.6138
            19  P1b P    -2.4897    0.6828
            20  O2b O    -3.0035    1.3276
            21  O1c O    -2.9759    0.6690
            22  O1c O    -2.4931    0.1862
            23  O3b O    -2.5310    1.2207
            24  P1b P    -3.8345    0.9759
            25  O2c O    -3.8345   -0.0276
            26  O1c O    -3.8414    1.4586
            27  O3b O    -4.3310    0.9793
            28  P1b P    -3.8345   -1.0483
            29  O2b O    -3.2966   -1.0483
            30  O1c O    -3.8379   -1.5862
            31  O3b O    -4.3241   -1.0483
            32  C1b C    -2.8345   -0.7759
            33  C1d C    -2.3690   -1.0448
            34  C1c C    -1.9035   -0.7724
            35  C1a C    -2.3690   -1.5828
            36  C1a C    -2.3724   -0.5069
            37  C5a C    -1.4724   -1.0241
            38  O1a O    -1.9069   -0.2345
            39  N1b N    -1.0069   -0.7517
            40  O5a O    -1.4724   -1.5586
            41  C1b C    -0.5448   -1.0207
            42  C1b C    -0.0793   -0.7483
            43  C5a C     0.3828   -1.0172
            44  N1b N     0.8483   -0.7448
            45  O5a O     0.3793   -1.5552
            46  C1b C     1.3138   -1.0138
            47  C1b C     1.7793   -0.7414
            48  S2a S     2.2414   -1.0103
            49  C5a C     2.7034   -0.7414
            50  C1b C     3.1759   -1.0103
            51  O5a O     2.7000   -0.1966
            52  C2b C     3.6448   -0.7345
            53  C2b C     4.1862   -0.7310
            54  C1b C     4.6552   -1.0035
            55  C1b C     5.1241   -0.7310
            56  C1b C     5.5966   -1.0035
            57  C1b C     6.0655   -0.7345
            58  C1b C     6.5345   -1.0069
            59  C1b C     7.0069   -0.7345
            60  C1b C     7.4759   -1.0069
            61  C1a C     7.9448   -0.7345
BOND        63
            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 2
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61    7   9 1
            62   10  12 1
            63   14  17 1


entry: C02945
name: --- - 3beta-Hydroxysteroid
formula: C19H32O
kcf:
ATOM        20
            1   C1y C    -0.0724    0.1621
            2   C1y C     0.5897   -0.2172
            3   C1z C    -0.7310   -0.2241
            4   C1x C    -0.0621    0.9828
            5   C1y C     1.2552    0.1690
            6   C1x C     0.5931   -1.0000
            7   C1y C    -0.7310   -0.9828
            8   C1x C    -1.3897    0.1517
            9   C1a C    -0.7310    0.6517
            10  C1x C     0.5862    1.3172
            11  C1z C     1.2586    0.9379
            12  C1x C     1.9828   -0.0655
            13  C1x C    -0.0690   -1.3621
            14  C1x C    -1.3897   -1.3655
            15  C1x C    -2.0379   -0.2241
            16  C1x C     1.9897    1.1724
            17  C1a C     1.2552    1.6897
            18  C1x C     2.4310    0.5448
            19  C1y C    -2.0379   -0.9828
            20  O1a O    -2.6897   -1.3552
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 1 #Up
            20    7  13 1
            21   10  11 1
            22   15  19 1
            23   16  18 1


entry: C02946
name: --- - 4-Acetamidobutanoate - N4-Acetylaminobutanoate
formula: C6H11NO3
kcf:
ATOM        10
            1   C6a C    15.2573  -14.4326
            2   C1b C    16.4165  -15.1012
            3   O6a O    14.1041  -15.1012
            4   O6a O    15.2573  -13.1017
            5   C1b C    17.5697  -14.4326
            6   C1b C    18.7289  -15.1074
            7   N1b N    20.3223  -14.4448
            8   C5a C    21.4815  -15.1074
            9   C1a C    22.6347  -14.4326
            10  O5a O    21.4877  -16.4383
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2


entry: C02947
name: --- - 4-Coumaroylshikimate - trans-5-O-(4-Coumaroyl)shikimate
formula: C16H16O7
kcf:
ATOM        23
            1   C1y C     3.4918  -13.3664
            2   C1x C     3.4849  -12.5430
            3   C1y C     2.7788  -13.7829
            4   O7a O     4.2083  -13.7863
            5   C2y C     2.7684  -12.1326
            6   C1y C     2.0622  -13.3767
            7   O1a O     2.7822  -14.6098
            8   C7a C     4.9214  -13.3767
            9   C2x C     2.0587  -12.5499
            10  C6a C     2.7650  -11.3092
            11  O1a O     1.3449  -13.7898
            12  C2b C     5.6276  -13.7898
            13  O7a O     4.9214  -12.5499
            14  O6a O     2.0484  -10.8996
            15  O6a O     3.4780  -10.8927
            16  C2b C     6.3406  -13.3760
            17  C8y C     7.0537  -13.7932
            18  C8x C     7.7745  -13.3760
            19  C8x C     7.0537  -14.6167
            20  C8x C     8.4841  -13.7932
            21  C8x C     7.7745  -15.0263
            22  C8y C     8.4841  -14.6167
            23  O1a O     9.2005  -15.0263
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1 #Down
            11    8  12 1
            12    8  13 2
            13   10  14 2
            14   10  15 1
            15   12  16 2
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23    6   9 1
            24   21  22 2


entry: C02948
name: --- - 4-Hydroxyhexan-3-one - 4-Hydroxy-3-hexanone - Propioin
formula: C6H12O2
kcf:
ATOM        8
            1   C1c C    17.8047  -14.4223
            2   C5a C    19.0153  -15.1177
            3   C1b C    16.5874  -15.1177
            4   O1a O    17.8047  -13.0184
            5   C1b C    20.2326  -14.4223
            6   O5a O    19.0153  -16.5216
            7   C1a C    15.3769  -14.4223
            8   C1a C    21.4431  -15.1177
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1


entry: C02949
name: --- - 4-Hydroxybenzoyl-CoA
formula: C28H40N7O18P3S
kcf:
ATOM        57
            1   N4y N     0.2138    2.7828
            2   C1y C    -0.0793    1.5448
            3   C8y C    -1.0345    2.7828
            4   C8x C     0.2172    3.5034
            5   C1y C    -0.2966    0.8724
            6   O2x O    -0.6724    1.9690
            7   C8y C    -1.0345    3.5034
            8   N5x N    -1.6586    2.4172
            9   N5x N    -0.4103    3.8690
            10  C1y C    -1.0276    0.8724
            11  O1a O     0.1207    0.2966
            12  C1y C    -1.2517    1.5552
            13  C8y C    -1.6586    3.8621
            14  C8x C    -2.2793    2.7828
            15  O2b O    -1.3897    0.3621
            16  C1b C    -1.9172    1.7621
            17  N5x N    -2.2793    3.5034
            18  N1a N    -1.6586    4.5724
            19  P1b P    -2.1483    0.3655
            20  O2b O    -2.8966    1.3035
            21  O1c O    -2.8483    0.3483
            22  O1c O    -2.2069    1.1379
            23  O3b O    -2.1552   -0.3517
            24  P1b P    -4.0379    1.2897
            25  O2c O    -4.0379   -0.2207
            26  O1c O    -4.0310    2.0103
            27  O3b O    -4.7517    1.3035
            28  P1b P    -4.0310   -1.6759
            29  O2b O    -3.2897   -1.6621
            30  O1c O    -4.0448   -2.5207
            31  O3b O    -4.7483   -1.6655
            32  C1b C    -2.6724   -1.3035
            33  C1d C    -2.0552   -1.6621
            34  C1c C    -1.1310   -1.2724
            35  C1a C    -2.0483   -2.3034
            36  C1a C    -2.0448   -0.9862
            37  C5a C    -0.5138   -1.6310
            38  O1a O    -1.1310   -0.5621
            39  N1b N     0.1034   -1.2724
            40  O5a O    -0.5138   -2.3414
            41  C1b C     0.7241   -1.6310
            42  C1b C     1.3414   -1.2724
            43  C5a C     1.9586   -1.6310
            44  N1b N     2.5759   -1.2724
            45  O5a O     1.9621   -2.3414
            46  C1b C     3.1931   -1.6310
            47  C1b C     3.8138   -1.2724
            48  S2a S     4.4276   -1.6310
            49  C5a C     5.0448   -1.2690
            50  C8y C     5.6655   -1.6276
            51  O5a O     5.0448   -0.5586
            52  C8x C     5.6655   -2.3448
            53  C8x C     6.2828   -1.2586
            54  C8x C     6.2828   -2.7034
            55  C8x C     6.9103   -1.6276
            56  C8y C     6.9103   -2.3448
            57  O1a O     7.5241   -2.7069
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 2
            54   53  55 1
            55   54  56 1
            56   56  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   55  56 2


entry: C02951
name: --- - 5-Hydroxyxanthotoxin
formula: C12H8O5
kcf:
ATOM        17
            1   C8y C    17.7888  -14.4520
            2   C8y C    18.9509  -13.7730
            3   C8y C    17.7888  -15.7975
            4   O7x O    16.6207  -13.7915
            5   C8y C    20.1252  -14.4458
            6   O2a O    18.9449  -12.5798
            7   C8x C    18.9631  -16.4764
            8   C8y C    16.6207  -16.4764
            9   C8y C    15.4711  -14.4520
            10  C8y C    20.1374  -15.8037
            11  O2x O    21.2995  -13.7548
            12  C1a C    20.2345  -11.7671
            13  C8x C    15.4711  -15.7975
            14  O1a O    16.6147  -17.8096
            15  O7x O    14.3150  -13.7915
            16  C8x C    22.4737  -15.8281
            17  C8x C    22.4799  -14.4275
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17    7  10 1
            18    9  13 1
            19   16  17 2


entry: C02952
name: --- - 5-Oxo-1,2-campholide
formula: C10H14O3
kcf:
ATOM        13
            1   C1z C    12.2129   -6.4230
            2   C1z C    12.6422   -5.7732
            3   C7x C    11.2254   -7.2773
            4   C1x C    13.1571   -6.5857
            5   C1a C    11.9696   -5.8276
            6   C1y C    12.6422   -7.1466
            7   C1a C    12.3714   -5.2045
            8   C1a C    13.1026   -5.4754
            9   C1x C    11.8339   -7.7427
            10  C5x C    13.6174   -7.4175
            11  O7x O    11.6292   -6.6333
            12  O5x O    14.2062   -7.8876
            13  O7x O    10.4810   -7.4102
BOND        14
            1     1   5 1
            2     2   6 1
            3     2   7 1
            4     2   8 1
            5     3   9 1
            6     4  10 1
            7     6   9 1
            8     6  10 1
            9     1  11 1
            10    3  11 1
            11    1   2 1
            12   10  12 2
            13    1   4 1
            14    3  13 2


entry: C02953
name: --- - 7,8-Dihydrobiopterin
formula: C9H13N5O3
kcf:
ATOM        17
            1   C8y C    19.6102  -13.3786
            2   C8y C    19.6102  -14.7838
            3   N1x N    18.3903  -12.6889
            4   N5x N    20.8238  -12.6696
            5   N2x N    18.3903  -15.4928
            6   C8y C    20.8366  -15.4928
            7   C1x C    17.1895  -13.3786
            8   C8y C    22.0565  -13.3723
            9   C2y C    17.1895  -14.7838
            10  N4x N    22.0630  -14.7903
            11  O5x O    20.8366  -16.8789
            12  N1a N    23.2509  -12.6696
            13  C1c C    15.9824  -15.4736
            14  C1c C    14.7816  -14.7710
            15  O1a O    15.9759  -16.8661
            16  C1a C    14.7943  -13.3786
            17  O1a O    13.5744  -15.4545
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 1
            15   14  16 1
            16   14  17 1
            17    7   9 1
            18    8  10 1


entry: C02954
name: --- - 6-Aminopenicillanate - 6-Aminopenicillanic acid
formula: C8H12N2O3S
kcf:
ATOM        14
            1   C1y C    11.9525  -15.0802
            2   C5x C    11.9525  -16.4851
            3   N1y N    13.3573  -16.4851
            4   C1y C    13.3573  -15.0802
            5   C1y C    14.6918  -16.9064
            6   C1z C    15.5345  -15.7825
            7   S2x S    14.6918  -14.6587
            8   C1a C    16.5180  -16.7659
            9   C1a C    16.5180  -14.7992
            10  C6a C    15.1834  -18.2409
            11  O6a O    16.5881  -18.2409
            12  O6a O    14.3405  -19.3646
            13  N1a N    10.7584  -14.3778
            14  O5x O    10.7584  -17.1874
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15    2  14 2


entry: C02956
name: --- - 7beta-Hydroxysteroid
formula: C19H32O
comment: 7beta-hydroxysteroid group
kcf:
ATOM        20
            1   C1y C    -0.2690    0.1621
            2   C1y C     0.3931   -0.2172
            3   C1z C    -0.9276   -0.2207
            4   C1x C    -0.2586    0.9862
            5   C1y C     1.0586    0.1690
            6   C1y C     0.3966   -1.0000
            7   C1y C    -0.9276   -0.9793
            8   C1x C    -1.5862    0.1517
            9   C1a C    -0.9276    0.6517
            10  C1x C     0.3897    1.3207
            11  C1z C     1.0621    0.9379
            12  C1x C     1.7862   -0.0655
            13  C1x C    -0.2655   -1.3621
            14  O1a O     1.0448   -1.3828
            15  C1x C    -1.5862   -1.3621
            16  C1x C    -2.2345   -0.2207
            17  C1x C     1.7931    1.1724
            18  C1a C     1.0586    1.6897
            19  C1x C     2.2345    0.5483
            20  C1x C    -2.2345   -0.9793
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    6  14 1 #Up
            14    7  15 1
            15    8  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   15  20 1
            20    7  13 1
            21   10  11 1
            22   16  20 1
            23   17  19 1


entry: C02957
name: --- - 8-Oxodeoxycoformycin
formula: C11H14N4O4
kcf:
ATOM        19
            1   N4y N    20.5367  -14.6502
            2   C8y C    19.2391  -14.2197
            3   C1y C    20.0241  -16.4667
            4   C8x C    21.3470  -13.5677
            5   C8y C    19.2582  -12.8524
            6   N2x N    18.1504  -15.0678
            7   O2x O    18.9164  -15.6691
            8   C1x C    19.6063  -17.7834
            9   N5x N    20.5685  -12.4473
            10  C5x C    18.2011  -11.9790
            11  C2x C    16.8149  -14.7387
            12  C1y C    17.7960  -16.4667
            13  C1y C    18.2202  -17.7834
            14  C1x C    16.8593  -12.2512
            15  O5x O    18.6316  -10.6308
            16  N1x N    16.2453  -13.4917
            17  C1b C    16.4857  -16.0363
            18  O1a O    17.2700  -18.7573
            19  O1a O    15.4604  -16.9541
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   12  13 1
            21   14  16 1


entry: C02960
name: --- - Ceramide 1-phosphate - Ceramide phosphate
formula: C19H37NO6PR
kcf:
ATOM        28
            1   C1c C     2.4379    0.0069
            2   C1c C     1.8414   -0.3379
            3   C1b C     3.0276   -0.3345
            4   N1b N     2.4345    0.6897
            5   C2b C     1.2552    0.0034
            6   O1a O     1.8379   -1.0241
            7   O2b O     3.6241    0.0103
            8   C5a C     3.0241    1.0310
            9   C2b C     0.6621   -0.3448
            10  P1b P     4.4345    0.0138
            11  O5a O     3.5862    0.7483
            12  R   R     3.0207    1.7207
            13  C1b C     0.0655   -0.0034
            14  O1c O     4.4310   -0.8000
            15  O1c O     5.2345    0.0138
            16  O3b O     4.4310    0.8345
            17  C1b C    -0.5241   -0.3517
            18  C1b C    -1.1138   -0.0034
            19  C1b C    -1.7069   -0.3517
            20  C1b C    -2.3000   -0.0069
            21  C1b C    -2.8862   -0.3552
            22  C1b C    -3.4828   -0.0138
            23  C1b C    -4.0759   -0.3552
            24  C1b C    -4.6690   -0.0207
            25  C1b C    -5.2586   -0.3621
            26  C1b C    -5.8483   -0.0207
            27  C1b C    -6.4448   -0.3655
            28  C1a C    -7.0414   -0.0207
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1


entry: C02961
name: --- - Cytosine arabinoside - Cytarabine - Cytosine-1-beta-D-arabinofuranoside
formula: C9H13N3O5
kcf:
ATOM        17
            1   C1y C    24.3424  -15.0745
            2   N4y N    25.6754  -14.6420
            3   O2x O    23.2083  -14.2501
            4   C1y C    23.9099  -16.4018
            5   C1y C    22.0739  -15.0745
            6   C1y C    22.5066  -16.4018
            7   O1a O    24.7283  -17.5361
            8   C1b C    20.7409  -14.6420
            9   O1a O    21.6881  -17.5361
            10  O1a O    19.7060  -15.5831
            11  C8x C    25.6754  -13.2429
            12  C8y C    26.8870  -15.3415
            13  N5x N    28.0987  -14.6420
            14  C8y C    28.0987  -13.2429
            15  C8x C    26.8870  -12.5434
            16  O5x O    26.8867  -16.7187
            17  N1a N    29.3367  -12.5284
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Up
            7     5   8 1 #Up
            8     6   9 1 #Down
            9     8  10 1
            10    5   6 1
            11    2  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   11  15 2
            17   12  16 2
            18   14  17 1


entry: C02962
name: --- - D-Allose 6-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   P1b P    18.2442  -12.6337
            2   O2b O    18.2505  -13.9567
            3   O1c O    18.2442  -11.2470
            4   O1c O    19.5672  -12.6337
            5   O3b O    16.8575  -12.5700
            6   C1b C    17.4325  -15.0814
            7   C1y C    17.9054  -16.1357
            8   C1y C    16.8766  -15.6948
            9   O2x O    19.4710  -15.4137
            10  C1y C    17.5029  -16.9346
            11  O1a O    15.6753  -16.3786
            12  C1y C    20.2187  -16.7237
            13  C1y C    19.2091  -16.1996
            14  O1a O    17.4964  -18.3276
            15  O1a O    21.2028  -15.7332
            16  O1a O    19.2091  -17.5863
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   12  13 1


entry: C02964
name: --- - D-Glucosyl-D-mannose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    20.1328  -13.3852
            2   C1y C    20.1328  -11.9753
            3   O2a O    18.9355  -14.0804
            4   C1y C    21.3431  -14.0804
            5   O2x O    21.3431  -11.2800
            6   C1b C    18.9355  -11.2800
            7   C1y C    17.7123  -14.7757
            8   C1y C    22.5664  -13.3852
            9   O1a O    21.3431  -15.4775
            10  C1y C    22.5664  -11.9753
            11  O1a O    17.8603  -12.1814
            12  O2x O    16.4891  -14.0804
            13  C1y C    17.7123  -16.1856
            14  O1a O    23.7830  -14.0804
            15  O1a O    23.7830  -11.2800
            16  C1y C    15.2787  -14.7757
            17  C1y C    16.4891  -16.8808
            18  O1a O    18.9290  -16.8808
            19  C1y C    15.2787  -16.1856
            20  C1b C    14.0815  -14.0804
            21  O1a O    16.4891  -18.2779
            22  O1a O    14.0815  -16.8808
            23  O1a O    13.0063  -14.9818
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1


entry: C02965
name: --- - D-Hexose 6-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   P1b P    -1.8035    0.2793
            2   O2b O    -1.0517    0.2793
            3   O1c O    -2.5552    0.2793
            4   O1c O    -1.8035    1.0310
            5   O3b O    -1.8103   -0.4690
            6   C1b C    -0.4759    0.7586
            7   C1y C     0.1655    0.3828
            8   C1y C     0.1655   -0.3655
            9   O2x O     0.8172    0.7586
            10  C1y C     0.8172   -0.7414
            11  O1a O    -0.4759   -0.7414
            12  C1y C     1.4724    0.3828
            13  C1y C     1.4724   -0.3655
            14  O1a O     0.8207   -1.4897
            15  O1a O     2.1207    0.7586
            16  O1a O     2.1207   -0.7414
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   12  13 1


entry: C02967
name: --- - DNA 5-methylcytosine - DNA containing 5-methylcytosine - 5-Methylcytosine (in DNA)
formula: C15H23N3O9PR(C5H8O5PR)n
kcf:
ATOM        41
            1   C1y C     2.0379   -2.9207
            2   N4y N     2.8207   -2.6586
            3   O2x O     1.3724   -2.4345
            4   C1x C     1.8035   -3.6897
            5   C8y C     3.4310   -3.2069
            6   C8x C     2.9793   -1.8517
            7   C1y C     0.7138   -2.9103
            8   C1y C     0.9655   -3.6897
            9   N5x N     4.2138   -2.9448
            10  O5x O     3.2655   -4.0138
            11  C8y C     3.7621   -1.5897
            12  C1b C    -0.1069   -2.6414
            13  O1a O     0.4586   -4.3828
            14  C8y C     4.3793   -2.1379
            15  C1a C     3.9276   -0.7793
            16  O2b O    -0.2793   -1.4724
            17  N1a N     5.1621   -1.8759
            18  P1b P    -1.1379   -1.4724
            19  O2b O    -1.1379   -0.6138
            20  O1c O    -1.1448   -2.3345
            21  O3b O    -2.0000   -1.4690
            22  C1y C    -0.6345    0.0862
            23  C1y C    -0.8897    0.8655
            24  C1x C     0.2000    0.0862
            25  O2x O    -0.2310    1.3414
            26  C1b C    -1.7103    1.1310
            27  C1y C     0.4345    0.8517
            28  O2b O    -1.8897    2.3000
            29  R   R     1.2241    1.1035
            30  P1b P    -2.6931    2.2966
            31  O2b O    -2.6862    3.1034
            32  O1c O    -2.6966    1.4897
            33  O3b O    -3.5000    2.3000
            34  C1y C    -2.2138    3.7586
            35  C1y C    -2.4655    4.5241
            36  C1x C    -1.3793    3.7586
            37  O2x O    -1.8103    4.9966
            38  C1b C    -3.2345    4.7724
            39  C1y C    -1.1379    4.5172
            40  O1a O    -3.8379    4.2241
            41  R   R    -0.3517    4.7517
BOND        44
            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   11  15 1
            15   12  16 1
            16   14  17 1
            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   26  28 1
            28   27  29 1 #Up
            29   28  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 2
            33   34  31 1 #Down
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Up
            38   36  39 1
            39   38  40 1
            40   39  41 1 #Up
            41    7   8 1
            42   11  14 1
            43   25  27 1
            44   37  39 1


entry: C02969
name: --- - De-esterified pectin
formula: (C24H32O25)n
kcf:
ATOM        51
            1   C1y C     0.8690    0.3414
            2   C1y C     0.8690    1.0759
            3   O2a O     0.2310   -0.0276
            4   C1y C     1.5069   -0.0276
            5   O2x O     1.5069    1.4414
            6   C6a C     0.2310    1.4448
            7   C1y C    -0.4069   -0.3966
            8   C1y C     2.1414    0.3414
            9   O1a O     1.5069   -0.7621
            10  C1y C     2.1414    1.0759
            11  O6a O    -0.4069    1.0759
            12  O6a O     0.2310    2.1793
            13  O2x O    -1.0414   -0.0276
            14  C1y C    -0.4069   -1.1310
            15  O1a O     2.7759   -0.0276
            16  O2a O     2.7759    1.4414
            17  C1y C    -1.6793   -0.3966
            18  C1y C    -1.0414   -1.4966
            19  O1a O     0.2310   -1.4966
            20  C1y C     3.4138    1.8103
            21  C1y C    -1.6793   -1.1310
            22  C6a C    -2.3138   -0.0276
            23  O1a O    -1.0414   -2.2345
            24  C1y C     3.4138    2.5448
            25  C1y C     4.0517    1.4414
            26  O2a O    -2.3138   -1.4966
            27  O6a O    -2.9517   -0.3931
            28  O6a O    -2.3138    0.7069
            29  O2x O     4.0517    2.9138
            30  C6a C     2.7759    2.9138
            31  C1y C     4.6862    1.8103
            32  O1a O     4.0517    0.7069
            33  C1y C    -2.9517   -1.8655
            34  C1y C     4.6862    2.5448
            35  O6a O     2.1414    2.5448
            36  O6a O     2.7759    3.6483
            37  O1a O     5.3241    1.4448
            38  O2x O    -3.5862   -1.4966
            39  C1y C    -2.9517   -2.6000
            40  O1a O     5.3241    2.9138
            41  C1y C    -4.2241   -1.8655
            42  C1y C    -3.5862   -2.9690
            43  O1a O    -2.3138   -2.9690
            44  Z   *     6.3862    2.9138
            45  C1y C    -4.2241   -2.6000
            46  C6a C    -4.8621   -1.4966
            47  O1a O    -3.5862   -3.7034
            48  O1a O    -4.8621   -2.9690
            49  O6a O    -5.5000   -1.8655
            50  O6a O    -4.8621   -0.7621
            51  Z   *    -5.8897   -2.9655
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 #Down
            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 #Down
            19   20  16 1 #Up
            20   17  21 1
            21   17  22 1 #Up
            22   18  23 1 #Up
            23   20  24 1
            24   20  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Up
            32   33  26 1 #Down
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1 #Down
            37   33  38 1
            38   33  39 1
            39   34  40 1 #Down
            40   38  41 1
            41   39  42 1
            42   39  43 1 #Down
            43   40  44 1
            44   41  45 1
            45   41  46 1 #Up
            46   42  47 1 #Up
            47   45  48 1 #Up
            48   46  49 1
            49   46  50 2
            50   48  51 1
            51    8  10 1
            52   18  21 1
            53   31  34 1
            54   42  45 1


entry: C02970
name: --- - Decaprenol phosphate
formula: C50H83O4P
kcf:
ATOM        55
            1   C1b C    -2.3587   -6.3914
            2   C2b C    25.2914   -6.7762
            3   C2c C    26.0392   -6.3845
            4   C1b C    24.5435   -6.3845
            5   C1a C    26.0392   -5.5970
            6   C2b C    22.2876   -6.7762
            7   C2c C    23.0354   -6.3845
            8   C1b C    21.5398   -6.3845
            9   C1b C    23.7874   -6.7762
            10  C1a C    23.0354   -5.5970
            11  C2b C    19.2964   -6.7762
            12  C2c C    20.0442   -6.3845
            13  C1b C    18.5486   -6.3845
            14  C1b C    20.7920   -6.7762
            15  C1a C    20.0442   -5.5970
            16  C2b C    16.2969   -6.7762
            17  C2c C    17.0447   -6.3845
            18  C1b C    15.5490   -6.3845
            19  C1b C    17.7924   -6.7762
            20  C1a C    17.0447   -5.5970
            21  C2b C    13.2973   -6.7762
            22  C2c C    14.0451   -6.3845
            23  C1b C    12.5494   -6.3845
            24  C1b C    14.7971   -6.7762
            25  C1a C    14.0451   -5.5970
            26  C2b C    10.3019   -6.7762
            27  C2c C    11.0497   -6.3845
            28  C1b C     9.5499   -6.3845
            29  C1b C    11.7975   -6.7762
            30  C1a C    11.0497   -5.5970
            31  C2b C     7.3024   -6.7762
            32  C2c C     8.0543   -6.3845
            33  C1b C     6.5546   -6.3845
            34  C1b C     8.8021   -6.7762
            35  C1a C     8.0543   -5.5970
            36  C2b C     4.3028   -6.7762
            37  C2c C     5.0506   -6.3845
            38  C1b C     3.5550   -6.3845
            39  C1b C     5.7984   -6.7762
            40  C1a C     5.0506   -5.5970
            41  C2b C     1.3116   -6.7762
            42  C2c C     2.0594   -6.3845
            43  C1b C     0.5638   -6.3845
            44  C1b C     2.8072   -6.7762
            45  C1a C     2.0594   -5.5970
            46  C2b C    -1.6475   -6.7747
            47  C2c C    -0.9203   -6.3914
            48  C1b C    -0.1932   -6.7747
            49  C1a C    -0.9203   -5.6366
            50  O2b O    -3.0708   -6.6750
            51  C1a C    26.7792   -6.7750
            52  P1b P    -3.8973   -6.6754
            53  O1c O    -4.7168   -6.6754
            54  O1c O    -3.8973   -5.8525
            55  O3b O    -3.8973   -7.4984
BOND        54
            1    12  15 1
            2    32  35 1
            3    34  28 1
            4    14   8 1
            5    36  37 2
            6    36  38 1
            7    16  17 2
            8    37  39 1
            9    37  40 1
            10   39  33 1
            11   16  18 1
            12    6   7 2
            13   41  42 2
            14   17  19 1
            15   41  43 1
            16   42  44 1
            17   17  20 1
            18   42  45 1
            19   44  38 1
            20   19  13 1
            21    6   8 1
            22    2   3 2
            23   21  22 2
            24    1  46 1
            25   46  47 2
            26   47  48 1
            27   47  49 1
            28   48  43 1
            29    7   9 1
            30   21  23 1
            31   50   1 1
            32   22  24 1
            33    7  10 1
            34   22  25 1
            35   24  18 1
            36    9   4 1
            37    2   4 1
            38   26  27 2
            39   26  28 1
            40   11  12 2
            41   27  29 1
            42    3  51 1
            43   27  30 1
            44   29  23 1
            45   11  13 1
            46   31  32 2
            47   12  14 1
            48   31  33 1
            49    3   5 1
            50   32  34 1
            51   52  50 1
            52   52  53 1
            53   52  54 1
            54   52  55 2


entry: C02972
name: --- - Dihydrolipoylprotein
formula: C8H15OS2R
kcf:
ATOM        12
            1   C1c C    10.3801   -7.3552
            2   C1b C    11.0904   -7.7690
            3   C1b C     9.6697   -7.7690
            4   S1a S    10.3801   -6.5379
            5   C1b C    11.8008   -7.3552
            6   C1b C     8.9594   -7.3552
            7   C1b C    12.5145   -7.7690
            8   S1a S     8.9594   -6.5379
            9   C1b C    13.2214   -7.3552
            10  C5a C    13.9318   -7.7690
            11  O5a O    13.9318   -8.5862
            12  R   R    14.7318   -7.3724
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 2
            11   10  12 1


entry: C02975
name: --- - Ethyl 3-oxohexanoate - Ethyl butyrylacetate
formula: C8H14O3
kcf:
ATOM        11
            1   C5a C    17.2003  -15.1256
            2   C1b C    18.4100  -15.8271
            3   C1b C    15.9842  -15.8271
            4   O5a O    17.2003  -13.7229
            5   C7a C    19.6197  -15.1256
            6   C1b C    14.7745  -15.1256
            7   O7a O    20.8295  -15.8271
            8   O7a O    19.6197  -13.7229
            9   C1a C    13.5647  -15.8271
            10  C1b C    22.0455  -15.1322
            11  C1a C    23.2553  -15.8334
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     5   8 2
            8     6   9 1
            9     7  10 1
            10   10  11 1


entry: C02976
name: --- - Fructose 1-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1z C    -0.1517    0.1448
            2   C1y C    -0.3759   -0.5552
            3   O2x O    -0.7759    0.5897
            4   C1b C     0.3759    0.6759
            5   O1a O     0.5345   -0.1069
            6   C1y C    -1.1345   -0.5552
            7   O1a O     0.0655   -1.1690
            8   C1y C    -1.3793    0.1552
            9   O2b O     1.0621    0.3655
            10  O1a O    -1.5690   -1.1724
            11  C1b C    -2.0897    0.3828
            12  P1b P     1.8103    0.3655
            13  O1a O    -2.5448   -0.2207
            14  O1c O     2.5586    0.3655
            15  O1c O     1.8103    1.1138
            16  O3b O     1.8069   -0.3862
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1 #Either
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    6   8 1


entry: C02977
name: --- - GDP-6-deoxy-D-talose
formula: C16H25N5O15P2
kcf:
ATOM        38
            1   N4y N     3.4966    1.1793
            2   C8y C     2.7793    1.4103
            3   C1y C     3.2069   -0.1724
            4   C8x C     3.9379    1.7862
            5   C8y C     2.7793    2.1690
            6   N5x N     2.1207    1.0276
            7   O2x O     2.5862    0.2759
            8   C1y C     2.9793   -0.8759
            9   N5x N     3.5000    2.4000
            10  C8y C     2.1207    2.5414
            11  C8y C     1.4690    1.4103
            12  C1y C     1.9828   -0.1621
            13  C1y C     2.2241   -0.8759
            14  O1a O     3.4241   -1.4793
            15  N4x N     1.4690    2.1690
            16  O5x O     2.1172    3.2931
            17  N1a N     0.8172    1.0379
            18  C1b C     1.2690    0.0655
            19  O1a O     1.7966   -1.4862
            20  O2b O     0.6172   -0.3034
            21  P1b P    -0.1345   -0.3034
            22  O2c O    -0.8828   -0.3034
            23  O1c O    -0.1172   -1.0793
            24  O3b O    -0.1310    0.4483
            25  P1b P    -1.6345   -0.3034
            26  O2b O    -2.3828   -0.3069
            27  O1c O    -1.6172   -1.1103
            28  O3b O    -1.6310    0.4483
            29  C1y C    -3.0310   -0.6828
            30  C1y C    -3.0310   -1.4414
            31  O2x O    -3.6897   -0.3069
            32  C1y C    -3.6897   -1.8241
            33  O1a O    -2.3793   -1.8138
            34  C1y C    -4.3379   -0.6828
            35  C1y C    -4.3379   -1.4414
            36  O1a O    -3.6897   -2.5724
            37  C1a C    -4.9862   -0.3069
            38  O1a O    -4.9897   -1.8138
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Up
            36   34  37 1 #Up
            37   35  38 1
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   34  35 1


entry: C02979
name: --- - Glycerol 2-phosphate
formula: C3H9O6P
kcf:
ATOM        10
            1   O2b O    18.5942  -15.4749
            2   C1c C    19.8045  -14.7731
            3   P1b P    17.1909  -15.4684
            4   C1b C    19.8045  -13.3699
            5   C1b C    21.0211  -15.4749
            6   O1c O    15.8640  -15.4684
            7   O1c O    17.1973  -14.0651
            8   O3b O    17.2544  -16.8653
            9   O1a O    18.5942  -12.6746
            10  O1a O    21.0211  -16.8718
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1


entry: C02980
name: --- - Hydroxyanthraquinone - 1-Hydroxyanthraquinone
formula: C14H8O3
kcf:
ATOM        17
            1   C8y C    19.6098  -14.0906
            2   C8y C    19.6160  -15.4993
            3   C5x C    18.3914  -13.3927
            4   C8y C    20.8217  -13.3673
            5   C5x C    18.3976  -16.1973
            6   C8x C    20.8534  -16.2037
            7   C8y C    17.1794  -14.1033
            8   O5x O    18.3849  -12.0794
            9   C8x C    22.0591  -14.0652
            10  O1a O    20.7642  -12.0794
            11  C8y C    17.1794  -15.4993
            12  O5x O    18.3976  -17.5743
            13  C8x C    22.0780  -15.4930
            14  C8x C    15.9675  -13.4116
            15  C8x C    15.9675  -16.2037
            16  C8x C    14.7745  -14.1033
            17  C8x C    14.7745  -15.4993
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   14  16 2
            16   15  17 2
            17    7  11 2
            18    9  13 2
            19   16  17 1


entry: C02982
name: --- - L-2-Hydroxyphytanate
formula: C20H39O3
kcf:
ATOM        24
            1   C1b C     4.6902  -13.0461
            2   C1b C     3.9799  -12.6336
            3   C1c C     3.2696  -13.0461
            4   C1a C     2.5552  -12.6336
            5   C1a C     3.2696  -13.8669
            6   C1b C     7.5314  -13.0461
            7   C1b C     6.8211  -12.6336
            8   C1c C     6.1108  -13.0461
            9   C1b C     5.4005  -12.6336
            10  C1a C     6.1108  -13.8669
            11  C1b C    10.3768  -13.0461
            12  C1b C     9.6665  -12.6336
            13  C1c C     8.9562  -13.0461
            14  C1b C     8.2418  -12.6336
            15  C1a C     8.9562  -13.8669
            16  C1b C    11.1975  -12.6358
            17  C1c C    11.9079  -13.0461
            18  C1c C    12.6217  -12.6358
            19  C1a C    11.9079  -13.8737
            20  C6a C    13.3314  -13.0461
            21  O1a O    12.6217  -11.8116
            22  O6a O    14.0451  -12.6358
            23  O6a O    13.3279  -13.8737
            24  Z   *     1.8448  -13.0461
BOND        23
            1    12  13 1
            2     3   4 1
            3    13  14 1
            4     7   8 1
            5    13  15 1
            6    14   6 1
            7     8   9 1
            8     3   5 1
            9     8  10 1
            10    9   1 1
            11    2   3 1
            12    1   2 1
            13   11  12 1
            14   16  17 1
            15   17  18 1
            16   17  19 1
            17   18  20 1
            18   18  21 1 #Down
            19   20  22 1
            20   20  23 2
            21   11  16 1
            22    6   7 1
            23    4  24 1


entry: C02983
name: --- - L-2-Methyltryptophan - Abrine - L-Abrine
formula: C12H14N2O2
kcf:
ATOM        16
            1   C8y C    -0.8276    0.1724
            2   C8y C    -0.0966    0.0069
            3   C8y C    -1.2000   -0.4828
            4   C8x C    -1.1862    0.8345
            5   C1b C     0.4655    0.4862
            6   C8x C     0.0414   -0.6759
            7   N4x N    -0.7345   -1.0276
            8   C8x C    -1.9655   -0.4897
            9   C8x C    -1.9448    0.8448
            10  C1c C     1.1138    0.1207
            11  C8x C    -2.3345    0.1862
            12  C6a C     1.7552    0.4862
            13  N1b N     1.1138   -0.6310
            14  O6a O     2.4035    0.1103
            15  O6a O     1.7552    1.2172
            16  C1a C     1.6414   -1.1586
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1 #Up
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16    6   7 1
            17    9  11 1


entry: C02984
name: --- - L-Aspartyl-tRNA(Asp)
formula: C14H22NO13PR2(C5H8O6PR)n
kcf:
ATOM        44
            1   C1y C     0.2207    0.4379
            2   C1y C    -0.0379    1.2172
            3   C1y C     1.0517    0.4379
            4   O2b O    -0.2828   -0.2621
            5   O2x O     0.6207    1.6897
            6   C1b C    -0.8552    1.4793
            7   C1y C     1.2862    1.2034
            8   O1a O     1.5414   -0.2241
            9   P1b P    -0.2862   -1.1172
            10  O2b O    -1.0310    2.6483
            11  R   R     2.0724    1.4517
            12  O2b O     0.5759   -1.1172
            13  O1c O    -0.2897   -1.9759
            14  O3b O    -1.1448   -1.1138
            15  P1b P    -1.8379    2.6448
            16  C1b C     0.7448   -2.2862
            17  O2b O    -1.8310    3.4483
            18  O1c O    -1.8414    1.8379
            19  O3b O    -2.6414    2.6483
            20  C1y C     1.5655   -2.5517
            21  C1y C    -1.3552    4.1069
            22  C1y C     1.8172   -3.3310
            23  O2x O     2.2241   -2.0793
            24  C1y C    -1.6103    4.8724
            25  C1y C    -0.5241    4.1069
            26  C1y C     2.6517   -3.3310
            27  O7a O     1.3103   -4.0241
            28  C1y C     2.8862   -2.5621
            29  O2x O    -0.9552    5.3483
            30  C1b C    -2.3759    5.1172
            31  C1y C    -0.2862    4.8621
            32  O1a O    -0.0379    3.4414
            33  O1a O     3.1414   -3.9931
            34  C7a C     0.6207   -3.5793
            35  R   R     3.7034   -2.2931
            36  O1a O    -2.9759    4.5724
            37  R   R     0.5000    5.1034
            38  C1c C    -0.1103   -3.9586
            39  O7a O     0.6586   -2.7552
            40  C1b C    -0.8034   -3.5138
            41  N1a N    -0.1483   -4.7793
            42  C6a C    -1.5345   -3.8897
            43  O6a O    -2.2310   -3.4448
            44  O6a O    -1.5759   -4.7138
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42   42  43 1
            43   42  44 2
            44    5   7 1
            45   26  28 1
            46   29  31 1


entry: C02985
name: --- - L-Fucose 1-phosphate - 6-Deoxy-L-galactose 1-phosphate - beta-L-Fucose 1-phosphate
formula: C6H13O8P
kcf:
ATOM        15
            1   P1b P    28.3281  -18.5843
            2   O2b O    26.9355  -18.5907
            3   O1c O    29.7205  -18.5843
            4   O1c O    28.3281  -17.1918
            5   O3b O    28.3281  -19.9833
            6   C1y C    25.7291  -19.2902
            7   C1y C    25.7291  -20.7020
            8   O2x O    24.5034  -18.5972
            9   C1y C    24.5034  -21.4144
            10  O1a O    26.9355  -21.4015
            11  C1y C    23.2969  -19.2902
            12  C1y C    23.2969  -20.7020
            13  O1a O    24.4971  -22.8133
            14  C1a C    22.0841  -18.5972
            15  O1a O    22.0841  -21.3950
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Down
            13   11  14 1 #Down
            14   12  15 1 #Down
            15   11  12 1


entry: C02986
name: --- - L-Glutaminyl-peptide
formula: C7H12N3O4R
kcf:
ATOM        15
            1   C5a C    -0.2345   -0.1379
            2   C1c C     0.4793    0.2759
            3   N1b N    -0.9517    0.2724
            4   O5a O    -0.2345   -0.9690
            5   C1b C     1.1931   -0.1345
            6   N1a N     0.4793    1.1035
            7   C1c C    -1.6724   -0.1448
            8   C1b C     1.9103    0.2793
            9   C6a C    -2.3931    0.2724
            10  R   R    -1.6690   -0.9724
            11  C5a C     2.6241   -0.1310
            12  O6a O    -3.1103   -0.1448
            13  O6a O    -2.3966    1.1000
            14  N1a N     3.3448    0.2862
            15  O5a O     2.6276   -0.9586
BOND        14
            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     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   11  15 2


entry: C02987
name: --- - L-Glutamyl-tRNA(Glu)
formula: C20H28N6O13PR(C5H8O6PR)n
kcf:
ATOM        54
            1   C1c C    18.6768  -19.1862
            2   C1b C    19.3768  -18.7517
            3   C7a C    17.9492  -18.7965
            4   N1a N    18.7009  -20.0103
            5   C1b C    20.1044  -19.1379
            6   O7a O    17.2664  -19.2655
            7   O7a O    17.9595  -17.9724
            8   C6a C    20.8044  -18.7034
            9   O6a O    21.5319  -19.0931
            10  O6a O    20.7768  -17.8793
            11  N4y N    18.4789  -15.9884
            12  C8y C    19.1092  -16.4222
            13  C8x C    18.7651  -15.1650
            14  C8y C    19.8402  -15.8884
            15  N5x N    19.1885  -17.2594
            16  N5x N    19.6196  -15.1685
            17  C8y C    20.5810  -16.2118
            18  C8x C    19.9706  -17.6077
            19  N5x N    20.6775  -17.0905
            20  N1a N    21.2319  -15.7222
            21  C1y C    13.9861  -13.6996
            22  C1y C    13.7344  -12.9451
            23  C1y C    14.7922  -13.6996
            24  O2b O    13.4171  -14.7333
            25  O2x O    14.3758  -12.4762
            26  C1b C    13.3482  -12.1389
            27  C1y C    15.0225  -12.9555
            28  O1a O    15.2681  -14.3409
            29  P1b P    13.4171  -15.5326
            30  O2b O    12.5557  -12.1389
            31  R   R    15.7839  -12.7182
            32  O2b O    15.0053  -15.5395
            33  O1c O    13.4171  -16.3216
            34  O3b O    12.6281  -15.5326
            35  P1b P    11.2365  -12.1389
            36  C1b C    15.8977  -15.5395
            37  O2b O    11.2365  -11.3466
            38  O1c O    11.2365  -12.9348
            39  O3b O    10.4441  -12.1389
            40  C1y C    16.4426  -16.3353
            41  C1y C    11.2365  -10.5542
            42  C1y C    16.6866  -17.0898
            43  O2x O    17.0797  -15.8698
            44  C1y C    10.9883   -9.7962
            45  C1y C    12.0461  -10.5542
            46  C1y C    17.4997  -17.0898
            47  O1a O    16.2467  -17.7810
            48  C1y C    17.7315  -16.3457
            49  O2x O    11.6254   -9.3401
            50  C1b C    10.6130   -9.0401
            51  C1y C    12.2806   -9.8066
            52  O1a O    12.5178  -11.1914
            53  O1a O     9.8241   -9.0401
            54  R   R    13.0419   -9.5686
BOND        58
            1    12  15 1
            2    13  16 2
            3    14  17 1
            4    15  18 2
            5    17  19 2
            6    17  20 1
            7    14  16 1
            8    18  19 1
            9     1   2 1
            10    1   3 1
            11    1   4 1 #Down
            12    2   5 1
            13    3   6 2
            14    3   7 1
            15    5   8 1
            16    8   9 1
            17    8  10 2
            18   11  12 1
            19   11  13 1
            20   12  14 2
            21   21  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   23  28 1 #Down
            28   24  29 1
            29   26  30 1
            30   27  31 1 #Up
            31   29  32 1
            32   29  33 1
            33   29  34 2
            34   30  35 1
            35   32  36 1
            36   35  37 1
            37   35  38 1
            38   35  39 2
            39   40  36 1 #Up
            40   41  37 1 #Down
            41   40  42 1
            42   40  43 1
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   44  49 1
            49   44  50 1 #Up
            50   45  51 1
            51   45  52 1 #Down
            52   46   7 1 #Down
            53   48  11 1 #Up
            54   50  53 1
            55   51  54 1 #Up
            56   25  27 1
            57   46  48 1
            58   49  51 1


entry: C02988
name: --- - L-Histidyl-tRNA(His)
formula: C16H24N3O11PR2(C5H8O6PR)n
kcf:
ATOM        46
            1   C1y C    15.5156  -13.5779
            2   C1y C    15.2616  -12.8005
            3   C1y C    16.3503  -13.5779
            4   O2b O    15.0138  -14.2779
            5   O2x O    15.9189  -12.3228
            6   C1b C    14.4415  -12.5355
            7   C1y C    16.5871  -12.8143
            8   O1a O    16.8376  -14.2385
            9   P1b P    15.0103  -15.1332
            10  O2b O    14.2648  -11.3654
            11  R   R    17.3712  -12.5638
            12  O2b O    15.8691  -15.1332
            13  O1c O    15.0069  -15.9954
            14  O3b O    14.1516  -15.1332
            15  P1b P    13.4626  -11.3689
            16  C1b C    16.0424  -16.2991
            17  O2b O    13.4695  -10.5667
            18  O1c O    13.4592  -12.1745
            19  O3b O    12.6564  -11.3654
            20  C1y C    16.8625  -16.5719
            21  C1y C    13.9431   -9.9129
            22  C1y C    17.1172  -17.3491
            23  O2x O    17.5197  -16.0941
            24  C1y C    13.6884   -9.1540
            25  C1y C    14.7736   -9.9129
            26  C1y C    17.9512  -17.3491
            27  O7a O    16.6078  -18.0380
            28  C1y C    18.1845  -16.5788
            29  O2x O    14.3428   -8.6685
            30  C1b C    12.9180   -8.9018
            31  C1y C    15.0103   -9.1555
            32  O1a O    15.2616  -10.5736
            33  O1a O    18.4427  -18.0098
            34  C7a C    15.7918  -17.9497
            35  R   R    19.0046  -16.3102
            36  O1a O    12.3208   -9.4538
            37  R   R    15.7987   -8.9207
            38  C1c C    15.3038  -18.6145
            39  O7a O    15.4556  -17.1973
            40  C1b C    14.4836  -18.5262
            41  N1a N    15.6358  -19.3711
            42  C8y C    13.9997  -19.1902
            43  C8x C    14.2469  -19.9786
            44  N5x N    13.1693  -19.1867
            45  N4x N    13.5793  -20.4633
            46  C8x C    12.9111  -19.9751
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42   42  43 2
            43   42  44 1
            44   43  45 1
            45   44  46 2
            46    5   7 1
            47   26  28 1
            48   29  31 1
            49   45  46 1


entry: C02989
name: --- - L-Methionine S-oxide
formula: C5H11NO3S
kcf:
ATOM        10
            1   C1c C    19.7415  -15.4812
            2   C1b C    18.6354  -14.7397
            3   C6a C    20.9874  -15.0376
            4   N1a N    19.7050  -16.8519
            5   C1b C    17.3895  -15.1895
            6   O6a O    22.1390  -15.8034
            7   O6a O    20.9874  -13.7371
            8   S4a S    16.2955  -14.4299
            9   C1a C    14.8065  -15.1652
            10  O3c O    16.2833  -12.7282
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: C02990
name: --- - L-Palmitoylcarnitine
formula: C23H45NO4
kcf:
ATOM        28
            1   C1c C    33.9199   -8.2220
            2   O7a O    32.7219   -8.9099
            3   C1b C    35.1124   -8.9041
            4   C1b C    33.9143   -6.8405
            5   C7a C    31.5298   -8.2220
            6   N1d N    35.1180  -10.2855 #+
            7   C6a C    35.1124   -6.1470
            8   C1b C    30.3376   -8.9099
            9   O7a O    31.5298   -6.8463
            10  C1a C    36.4480  -10.9045
            11  C1a C    33.9199  -10.9790
            12  C1a C    35.4046  -11.8218
            13  O6a O    35.1066   -4.7713
            14  O0  O    36.3046   -6.8405 #-
            15  C1b C    29.0976   -8.1900
            16  C1b C    27.8851   -8.8900
            17  C1b C    26.6727   -8.1900
            18  C1b C    25.4603   -8.8900
            19  C1b C    24.2478   -8.1900
            20  C1b C    23.0354   -8.8900
            21  C1b C    21.8230   -8.1900
            22  C1b C    20.6105   -8.8900
            23  C1b C    19.3981   -8.1900
            24  C1b C    18.1856   -8.8900
            25  C1b C    16.9732   -8.1900
            26  C1b C    15.7608   -8.8900
            27  C1b C    14.5483   -8.1900
            28  C1a C    13.3447   -8.8850
BOND        27
            1     1   2 1 #Down
            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     5   9 2
            9     6  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    8  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1


entry: C02991
name: --- - L-Rhamnono-1,4-lactone - L-Rhamno-1,4-lactone
formula: C6H10O5
kcf:
ATOM        11
            1   C1y C    21.5603  -15.8919
            2   C1y C    21.9849  -17.2299
            3   O7x O    22.6797  -15.0748
            4   C1c C    20.2287  -15.4544
            5   C1y C    23.3873  -17.2299
            6   O1a O    21.1551  -18.3558
            7   C7x C    23.8248  -15.8919
            8   O1a O    19.9457  -14.0842
            9   C1a C    19.1866  -16.3872
            10  O1a O    24.2108  -18.3621
            11  O7x O    25.1499  -15.4544
BOND        11
            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 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    5   7 1


entry: C02992
name: --- - L-Threonyl-tRNA(Thr)
formula: C14H24NO12PR2(C5H8O6PR)n
kcf:
ATOM        43
            1   C1y C     0.1517    0.4138
            2   C1y C    -0.0897    1.1483
            3   C1y C     0.9379    0.4138
            4   O2b O    -0.3241   -0.2517
            5   O2x O     0.5310    1.5966
            6   C1b C    -0.8621    1.4000
            7   C1y C     1.1621    1.1345
            8   O1a O     1.4034   -0.2138
            9   P1b P    -0.3276   -1.0586
            10  O2b O    -1.0345    2.5000
            11  R   R     1.9069    1.3690
            12  O2b O     0.4897   -1.0586
            13  O1c O    -0.3310   -1.8724
            14  O3b O    -1.1414   -1.0552
            15  P1b P    -1.7966    2.5000
            16  C1b C     0.6483   -2.1690
            17  O2b O    -1.7862    3.2621
            18  O1c O    -1.8000    1.7379
            19  O3b O    -2.5552    2.5000
            20  C1y C     1.4241   -2.4172
            21  C1y C    -1.3414    3.8828
            22  C1y C     1.6621   -3.1586
            23  O2x O     2.0517   -1.9690
            24  C1y C    -1.5759    4.6069
            25  C1y C    -0.5552    3.8828
            26  C1y C     2.4517   -3.1586
            27  O7a O     1.1862   -3.8103
            28  C1y C     2.6793   -2.4276
            29  O2x O    -0.9621    5.0552
            30  C1b C    -2.3069    4.8310
            31  C1y C    -0.3276    4.5931
            32  O1a O    -0.0897    3.2552
            33  O1a O     2.9172   -3.7828
            34  C7a C     0.4103   -3.7310
            35  R   R     3.4517   -2.1759
            36  O1a O    -2.8759    4.3172
            37  R   R     0.4207    4.8207
            38  C1c C    -0.0517   -4.3586
            39  O7a O     0.0931   -3.0172
            40  C1c C    -0.8276   -4.2724
            41  N1a N     0.2655   -5.0724
            42  C1a C    -1.2828   -4.9000
            43  O1a O    -1.1414   -3.5586
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42   40  43 1 #Down
            43    5   7 1
            44   26  28 1
            45   29  31 1


entry: C02993
name: --- - L-Tyrosyl-L-arginine - Kyotorphin
formula: C15H23N5O4
kcf:
ATOM        24
            1   C8y C    15.8791  -17.3770
            2   C1b C    17.0444  -16.7040
            3   C8x C    15.8791  -18.7357
            4   C8x C    14.7011  -16.7040
            5   C1c C    18.0850  -17.5890
            6   C8x C    14.7011  -19.4212
            7   C8x C    13.5358  -17.3770
            8   C5a C    19.3625  -17.0703
            9   N1a N    18.0913  -18.9974
            10  C8y C    13.5358  -18.7294
            11  N1b N    20.9493  -18.0080
            12  O5a O    19.3938  -15.8317
            13  O1a O    12.3581  -19.4212
            14  C1c C    22.2230  -17.1652
            15  C1b C    22.2044  -15.6446
            16  C6a C    23.2949  -17.9754
            17  C1b C    21.1573  -14.9902
            18  O6a O    23.3213  -19.3276
            19  O6a O    24.4166  -17.2401
            20  C1b C    21.5561  -13.7066
            21  N1b N    20.3659  -12.4415
            22  C2c C    20.9954  -11.2325
            23  N1a N    20.3099  -10.1170
            24  N2a N    22.4847  -11.2311
BOND        24
            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    8  11 1
            11    8  12 2
            12   10  13 1
            13   14  11 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   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    7  10 2


entry: C02994
name: --- - L-Xylono-1,4-lactone
formula: C5H8O5
kcf:
ATOM        10
            1   C1y C    17.4150  -14.4985
            2   C1y C    17.8393  -15.8359
            3   O7x O    18.5400  -13.6821
            4   C1b C    16.0905  -14.0613
            5   C1y C    19.2471  -15.8359
            6   O1a O    17.0164  -16.9674
            7   C7x C    19.6780  -14.4985
            8   O1a O    15.8013  -12.6919
            9   O1a O    20.0701  -16.9674
            10  O7x O    21.0088  -14.0613
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     4   8 1
            8     5   9 1 #Up
            9     7  10 2
            10    5   7 1


entry: C02995
name: --- - Maltose 6'-phosphate
formula: C12H23O14P
kcf:
ATOM        27
            1   C1y C    21.6208  -13.3865
            2   C1y C    21.6208  -11.9937
            3   O2a O    20.3435  -14.1505
            4   C1y C    22.8341  -14.0926
            5   O2x O    22.8341  -11.2941
            6   C1b C    20.4271  -11.2941
            7   C1y C    19.1241  -14.8500
            8   C1y C    24.0535  -13.3865
            9   O1a O    22.8341  -15.4855
            10  C1y C    24.0535  -11.9937
            11  O1a O    19.2138  -11.9873
            12  O2x O    17.9045  -14.1505
            13  C1y C    19.1241  -16.2429
            14  O1a O    25.2602  -14.0926
            15  O1a O    25.2602  -11.2941
            16  C1y C    16.6978  -14.8500
            17  C1y C    17.9045  -16.9426
            18  O1a O    20.3372  -16.9361
            19  C1y C    16.6978  -16.2429
            20  C1b C    15.5039  -14.1505
            21  O1a O    17.9045  -18.3353
            22  O1a O    15.5039  -16.9426
            23  O2b O    14.4321  -15.0490
            24  P1b P    13.0264  -15.0490
            25  O1c O    11.6335  -15.0490
            26  O1c O    13.0327  -13.6498
            27  O3b O    13.0198  -16.4419
BOND        28
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27    8  10 1
            28   17  19 1


entry: C02996
name: --- - Meclofenamate sodium - Meclofenamic acid sodium salt
formula: C14H10Cl2NO2. Na
kcf:
ATOM        20
            1   C8y C    25.4540  -19.3608
            2   N1b N    24.2422  -18.6640
            3   C8y C    26.6659  -18.6640
            4   C8y C    25.4481  -20.7600
            5   C8y C    23.0303  -19.3608
            6   C8y C    27.8778  -19.3608
            7   X   Cl   26.6600  -17.2589
            8   C8x C    26.6600  -21.4625
            9   X   Cl   24.2362  -21.4566
            10  C8y C    21.8184  -18.6582
            11  C8x C    23.0303  -20.7600
            12  C8x C    27.8778  -20.7657
            13  C1a C    29.0897  -18.6640
            14  C8x C    20.6065  -19.3608
            15  C6a C    21.8243  -17.2589
            16  C8x C    21.8184  -21.4625
            17  C8x C    20.6065  -20.7600
            18  O6a O    20.6124  -16.5564
            19  O0  O    23.0362  -16.5623 #-
            20  Z   Na   30.8050  -20.6370 #+
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 2
            16   14  17 2
            17   15  18 2
            18   15  19 1
            19    8  12 2
            20   16  17 1


entry: C02997
name: --- - N-Acetyl-L-histidine
formula: C8H11N3O3
kcf:
ATOM        14
            1   C8y C     8.8648   -7.4176
            2   C1b C     8.1613   -7.0141
            3   C8x C     8.8648   -8.1555
            4   N5x N    10.1475   -7.4176
            5   C1c C     7.4544   -7.4176
            6   N4x N     9.5027   -8.5245
            7   C8x C    10.1475   -8.1555
            8   C6a C     6.7544   -7.0141
            9   N1b N     7.4544   -8.2314
            10  O6a O     6.0475   -7.4176
            11  O6a O     6.7544   -6.1969
            12  C5a C     6.7400   -8.6439
            13  O5a O     6.0255   -8.2314
            14  C1a C     6.7400   -9.4689
BOND        14
            1     1   4 1
            2     2   5 1
            3     3   6 1
            4     4   7 2
            5     5   8 1
            6     5   9 1 #Down
            7     8  10 1
            8     8  11 2
            9     6   7 1
            10    9  12 1
            11    1   2 1
            12   12  13 2
            13    1   3 2
            14   12  14 1


entry: C02998
name: --- - N-Acetylarylalkylamine - N-Acetylaralkylamine
formula: C2H4NOR
comment: R=arylalkyl group
kcf:
ATOM        5
            1   R   R    12.0583   -6.3958
            2   N1b N    12.7770   -5.9792
            3   C5a C    13.4914   -6.3958
            4   O5a O    13.4914   -7.2250
            5   C1a C    14.2101   -5.9792
BOND        4
            1     2   3 1
            2     1   2 1
            3     3   4 2
            4     3   5 1


entry: C02999
name: --- - N-Acetylmuramoyl-Ala - N-Acetyl-D-muramoyl-L-alanine
formula: C14H24N2O9
kcf:
ATOM        25
            1   C1y C     0.6241    0.5966
            2   C1y C     1.3379    1.0069
            3   C1y C    -0.0759    1.0069
            4   O2a O     0.6241   -0.2172
            5   C1y C     1.3379    1.8276
            6   N1b N     2.0448    0.6069
            7   C1y C    -0.0759    1.8276
            8   O1a O    -0.7793    0.6103
            9   C1c C    -0.0793   -0.6172
            10  O2x O     0.6241    2.2379
            11  O1a O     2.0414    2.2414
            12  C5a C     2.0448   -0.2069
            13  C1b C    -0.7759    2.2379
            14  C5a C    -0.0897   -1.3310
            15  C1a C    -0.7793   -0.2138
            16  C1a C     2.7483   -0.6103
            17  O5a O     1.3414   -0.6138
            18  O1a O    -1.4931    1.8310
            19  N1b N    -0.7862   -1.8310
            20  O5a O     0.6207   -1.8379
            21  C1c C    -1.5379   -1.4897
            22  C6a C    -2.2069   -1.9724
            23  C1a C    -1.6207   -0.6690
            24  O6a O    -2.9586   -1.6310
            25  O6a O    -2.1241   -2.7931
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   19  21 1
            21   21  22 1
            22   21  23 1 #Up
            23   22  24 1
            24   22  25 2
            25    7  10 1


entry: C03000
name: --- - N-Acyl-D-glucosamine
formula: C7H12NO6R
kcf:
ATOM        15
            1   C1y C    19.5792  -14.4569
            2   C1y C    18.3626  -15.1522
            3   C1y C    19.5792  -13.0536
            4   N1b N    20.7958  -15.1522
            5   C1y C    17.1457  -14.4569
            6   O1a O    18.3626  -16.5491
            7   O2x O    18.3626  -12.3519
            8   O1a O    20.7958  -12.3519
            9   C5a C    20.7958  -16.5557
            10  C1y C    17.1457  -13.0536
            11  O1a O    15.9485  -15.1522
            12  O5a O    19.5855  -17.2572
            13  R   R    22.0125  -17.2509
            14  C1b C    15.9485  -12.3519
            15  O1a O    14.8734  -13.2532
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            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: C03001
name: --- - N-Benzoyl-D-arginine
formula: C13H18N4O3
kcf:
ATOM        20
            1   C2c C    14.7698  -11.9698
            2   N1b N    15.9822  -12.6698
            3   C1b C    17.1946  -11.9698
            4   C1b C    18.4070  -12.6698
            5   C1b C    19.6194  -11.9698
            6   C1c C    20.8318  -12.6698
            7   C6a C    22.0442  -11.9698
            8   O6a O    23.2566  -12.6698
            9   N1a N    13.5574  -12.6698
            10  N2a N    14.7698  -10.5699
            11  N1b N    20.8318  -14.1398
            12  O6a O    22.0442  -10.5699
            13  C5a C    19.6227  -14.8378
            14  O5a O    18.4085  -14.1368
            15  C8y C    19.6227  -16.2374
            16  C8x C    18.4085  -16.9384
            17  C8x C    18.4085  -18.3380
            18  C8x C    19.6206  -19.0378
            19  C8x C    20.8349  -18.3368
            20  C8x C    20.8349  -16.9372
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     1   9 1
            9     1  10 2
            10    6  11 1 #Down
            11    7  12 2
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   15  20 2


entry: C03002
name: --- - N-Caffeoylputrescine
formula: C13H18N2O3
kcf:
ATOM        18
            1   C8y C    14.5961  -15.1034
            2   C8x C    15.7764  -15.7815
            3   C8x C    13.4091  -15.7815
            4   C2b C    14.6597  -13.7344
            5   C8y C    15.7254  -17.1629
            6   C8x C    13.4091  -17.1629
            7   C2b C    15.7702  -13.0500
            8   C8y C    14.5961  -17.8600
            9   O1a O    16.8359  -17.7774
            10  C5a C    15.7702  -11.6810
            11  O1a O    14.6597  -19.1588
            12  N1b N    16.9444  -10.9967
            13  O5a O    14.5835  -11.0092
            14  C1b C    18.7528  -10.3437
            15  C1b C    19.9334  -11.0280
            16  C1b C    21.1201  -10.3437
            17  C1b C    22.3007  -11.0280
            18  N1a N    23.4812  -10.3437
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    6   8 1


entry: C03003
name: --- - N-Glucosylnicotinate
formula: C12H16NO7
kcf:
ATOM        20
            1   C1y C    -0.0310   -0.5207
            2   N5y N     0.7241    0.2241 #+
            3   O2x O    -0.7379   -0.1138
            4   C1y C    -0.0310   -1.3379
            5   C8x C     1.4552    0.6759
            6   C8x C     0.0241    0.6310
            7   C1y C    -1.4448   -0.5207
            8   C1y C    -0.7379   -1.7379
            9   O1a O     0.6724   -1.7379
            10  C8y C     1.4448    1.4517
            11  C8x C     0.0172    1.4483
            12  C1y C    -1.4448   -1.3379
            13  C1b C    -2.1379   -0.1138
            14  O1a O    -0.7379   -2.5483
            15  C8x C     0.7276    1.8586
            16  C6a C     2.1379    1.8690
            17  O1a O    -2.1379   -1.7379
            18  O1a O    -2.7621   -0.6379
            19  O6a O     2.8448    1.4621
            20  O6a O     2.1552    2.7241
BOND        21
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Up
            13    8  14 1 #Up
            14   10  15 1
            15   10  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   16  19 1
            19   16  20 2
            20    8  12 1
            21   11  15 2


entry: C03004
name: --- - N-Hydroxy-L-tyrosine
formula: C9H11NO4
kcf:
ATOM        14
            1   C8y C    17.9459  -14.0658
            2   C1b C    19.0926  -13.4009
            3   C8x C    17.9459  -15.3953
            4   C8x C    16.7993  -13.4009
            5   C1c C    20.1049  -14.2730
            6   C8x C    16.7993  -16.0661
            7   C8x C    15.6528  -14.0658
            8   C6a C    21.3552  -13.8279
            9   N1b N    20.1110  -15.7854
            10  C8y C    15.6528  -15.3893
            11  O6a O    22.4986  -14.6786
            12  O6a O    21.3370  -12.5166
            13  O1b O    21.5662  -17.0785
            14  O1a O    14.5062  -16.0661
BOND        14
            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    8  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 1
            14    7  10 2


entry: C03005
name: --- - N-Methylanthranilate - N-Methylanthranilic acid - 2-(Methylamino)benzoic acid
formula: C8H9NO2
kcf:
ATOM        11
            1   C8y C    18.0839  -15.1265
            2   C8y C    16.9101  -14.4565
            3   C8x C    18.0839  -16.4785
            4   N1b N    19.3093  -14.3804
            5   C8x C    15.7546  -15.1265
            6   C6a C    16.9738  -13.1868
            7   C8x C    16.9101  -17.1607
            8   C1a C    20.7085  -15.3156
            9   C8x C    15.7546  -16.4785
            10  O6a O    18.1353  -12.5231
            11  O6a O    15.8123  -12.5291
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     5   9 1
            9     6  10 1
            10    6  11 2
            11    7   9 2


entry: C03007
name: --- - N-Propanoylimidazole - N-Propionylimidazole
formula: C6H8N2O
kcf:
ATOM        9
            1   N4y N    19.0103  -14.7671
            2   C5a C    19.0103  -13.3395
            3   C8x C    17.8956  -15.4228
            4   C8x C    20.1311  -15.4228
            5   C1b C    17.8837  -12.6896
            6   O5a O    20.1311  -12.6896
            7   C8x C    17.8956  -16.7224
            8   N5x N    20.1311  -16.7165
            9   C1a C    16.7629  -13.3395
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     7   8 1


entry: C03009
name: --- - N3'-Acetylgentamicin
formula: C19H36N4O11
kcf:
ATOM        34
            1   C1y C    19.9814  -13.6250
            2   C1y C    18.8765  -13.0136
            3   O2a O    21.2167  -12.2437
            4   C1y C    19.9637  -14.8944
            5   C1y C    17.7775  -13.6660
            6   O1a O    18.9289  -11.7384
            7   C1y C    23.2904  -12.2614
            8   C1x C    18.9058  -15.5644
            9   N1a N    21.2985  -15.7481
            10  O2a O    16.3492  -12.2437
            11  C1y C    17.7775  -14.9297
            12  C1y C    23.2904  -13.5367
            13  O2x O    24.3776  -11.6208
            14  C1y C    14.2511  -12.2084
            15  N1a N    16.6783  -15.6462
            16  C1y C    24.3776  -14.1833
            17  O1a O    22.3194  -14.1133
            18  C1x C    25.5001  -12.2614
            19  O2x O    13.1285  -11.5737
            20  C1y C    14.2511  -13.4838
            21  C1y C    25.5001  -13.5367
            22  N1b N    24.1949  -15.7873
            23  C1y C    12.0413  -12.2084
            24  C1y C    13.1285  -14.1303
            25  N1a N    15.3618  -14.1303
            26  O1a O    26.0115  -14.9773
            27  C5a C    25.2944  -16.8099
            28  C1y C    12.0413  -13.4838
            29  C1b C    10.9363  -11.5737
            30  O1a O    13.1285  -15.4057
            31  C1a C    25.2944  -18.1611
            32  O5a O    26.3994  -16.1750
            33  O1a O    11.0004  -14.2003
            34  O1a O     9.8314  -12.2202
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     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1 #Up
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13   14  10 1 #Down
            14   11  15 1 #Down
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   19  23 1
            23   20  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   22  27 1
            27   23  28 1
            28   23  29 1 #Up
            29   24  30 1 #Up
            30   27  31 1
            31   27  32 2
            32   28  33 1 #Down
            33   29  34 1
            34    8  11 1
            35   18  21 1
            36   24  28 1


entry: C03010
name: --- - N3'-Acetyltobramycin
formula: C20H39N5O10
kcf:
ATOM        35
            1   C1y C    22.2613  -17.6137
            2   O2a O    23.6339  -16.0361
            3   C1y C    20.5928  -17.2680
            4   C1y C    23.7897  -17.2729
            5   C1y C    23.3640  -13.9422
            6   C1y C    19.5656  -18.1548
            7   O1a O    19.5054  -17.2580
            8   C1x C    22.9078  -18.2600
            9   N1a N    24.6912  -18.1047
            10  C1y C    22.0913  -13.5363
            11  O2x O    22.4170  -12.9200
            12  O2a O    17.5465  -17.5248
            13  C1y C    20.9035  -17.8843
            14  C1y C    19.9266  -14.1125
            15  O1a O    22.7674  -14.4683
            16  C1y C    20.4428  -13.4812
            17  C1y C    17.5465  -15.8312
            18  N1a N    20.1217  -19.0009
            19  C1y C    19.1399  -13.1354
            20  N1b N    18.8693  -14.3881
            21  C1b C    19.8916  -12.5392
            22  O2x O    16.5994  -14.8091
            23  C1y C    16.2687  -15.4254
            24  O1a O    18.1278  -13.6065
            25  C5a C    19.4960  -15.2997
            26  O1a O    20.4327  -11.5922
            27  C1y C    14.6252  -15.3703
            28  C1x C    14.1090  -16.0015
            29  N1a N    16.8100  -16.3574
            30  C1a C    20.6182  -15.1591
            31  O5a O    19.1305  -16.2565
            32  C1y C    13.3225  -15.0244
            33  C1b C    14.0740  -14.4282
            34  O1a O    12.3053  -15.6356
            35  N1a N    14.6152  -13.4812
BOND        37
            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     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   22  27 1
            27   23  28 1
            28   23  29 1
            29   25  30 1
            30   25  31 2
            31   27  32 1
            32   27  33 1
            33   32  34 1
            34   33  35 1
            35    8  13 1
            36   16  19 1
            37   28  32 1


entry: C03011
name: --- - Nalpha-Acetylpeptide
formula: C6H8N2O4R2(C2H2NOR)n
kcf:
ATOM        19
            1   C1c C     0.2828   -0.2517
            2   C5a C     0.9966    0.1621
            3   N1b N    -0.4276    0.1586
            4   R   R     0.2862   -1.0759
            5   N1b N     2.0414   -0.2448
            6   O5a O     0.9966    0.9862
            7   C5a C    -1.4276   -0.2552
            8   C1c C     2.7552    0.1655
            9   C1c C    -2.1414    0.1552
            10  O5a O    -1.4276   -1.0793
            11  C6a C     3.4690   -0.2414
            12  R   R     2.7517    0.9897
            13  N1b N    -2.8517   -0.2586
            14  R   R    -2.1414    0.9793
            15  O6a O     4.1793    0.1690
            16  O6a O     3.4690   -1.0655
            17  C5a C    -3.5655    0.1483
            18  C1a C    -4.2793   -0.2621
            19  O5a O    -3.5690    0.9759
BOND        18
            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     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1
            15   11  16 2
            16   13  17 1
            17   17  18 1
            18   17  19 2


entry: C03012
formula: C10H8O2
name:
--- 
- Naphthalene-1,2-diol
- 1,2-Naphthalenediol
- beta-Naphthohydroquinone
- 1,2-Dihydroxynaphthalene

kcf:
ATOM        12
            1   C8y C    17.7920  -14.7693
            2   C8y C    17.7920  -16.1719
            3   C8y C    19.0095  -14.0554
            4   C8x C    16.5745  -14.0746
            5   C8x C    19.0160  -16.8793
            6   C8x C    16.5745  -16.8793
            7   C8y C    20.2335  -14.7630
            8   O1a O    19.0732  -12.7422
            9   C8x C    15.3760  -14.7693
            10  C8x C    20.2144  -16.1654
            11  C8x C    15.3760  -16.1719
            12  O1a O    21.4319  -14.0619
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 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  10 2
            13    9  11 1


entry: C03013
name: --- - Nucleoside phosphate
formula: C5H10O7PR
comment: R=Base
kcf:
ATOM        14
            1   P1b P    15.4317  -14.5344
            2   O2b O    16.8408  -14.5405
            3   O1c O    14.0227  -14.5344
            4   O1c O    15.4317  -13.1195
            5   O3b O    15.4259  -15.9495
            6   C1b C    17.9035  -13.5911
            7   C1y C    19.2409  -14.0330
            8   C1y C    19.6708  -15.3882
            9   O2x O    20.3812  -13.2151
            10  C1y C    21.0918  -15.3882
            11  O1a O    18.9485  -16.4570
            12  C1y C    21.5276  -14.0330
            13  O1a O    21.8799  -16.4509
            14  R   R    22.8830  -13.5853
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1


entry: C03015
name: --- - O-Carbamoyl-L-serine
formula: C4H8N2O4
kcf:
ATOM        10
            1   C1c C    19.6326  -15.1133
            2   C1b C    18.4211  -14.4173
            3   C6a C    20.8570  -14.4173
            4   N1a N    19.6326  -16.5246
            5   O7a O    17.2226  -15.1133
            6   O6a O    22.0686  -15.1198
            7   O6a O    20.8570  -13.0254
            8   C7a C    16.0045  -14.4173
            9   N1a N    16.0045  -13.0189
            10  O7a O    14.7931  -15.1262
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: C03017
name: --- - O-Propanoylcarnitine - O-Propionylcarnitine
formula: C10H19NO4
kcf:
ATOM        15
            1   C1c C     0.1966    0.0690
            2   O7a O    -0.5172   -0.3448
            3   C1b C     0.9103   -0.3448
            4   C1b C     0.1966    0.8931
            5   C7a C    -1.2345    0.0690
            6   N1d N     0.9103   -1.1690 #+
            7   C6a C     0.9103    1.3069
            8   C1b C    -1.9483   -0.3448
            9   O7a O    -1.2345    0.8931
            10  C1a C     0.1966   -1.5828
            11  C1a C     1.6241   -1.5828
            12  C1a C     0.1138   -0.9552
            13  O6a O     0.9103    2.1310
            14  O0  O     1.6241    0.8931 #-
            15  C1a C    -2.6621    0.0690
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    8  15 1


entry: C03018
name: --- - Oligoglycosylglucose
formula: OH(C6H10O5)n
kcf:
ATOM        13
            1   C1y C    -0.3966    0.4862
            2   C1y C    -0.3966   -0.3483
            3   O2x O     0.3207    0.9000
            4   C1b C    -1.1035    0.9000
            5   C1y C     0.3207   -0.7621
            6   O1a O    -1.1035   -0.7517
            7   C1y C     1.0448    0.4862
            8   O1a O    -1.1035    1.7207
            9   C1y C     1.0448   -0.3483
            10  O1a O     0.3172   -1.5931
            11  Z   *    -2.2931   -0.7448
            12  O1a O     2.1207    0.9034
            13  O1a O     1.7552   -0.7517
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    9  13 1 #Down
            13    7   9 1


entry: C03019
name: --- - Phorbol 13-butanoate
formula: C24H34O7
kcf:
ATOM        31
            1   C1z C     0.6172    0.8241
            2   C1y C     0.8345    0.1069
            3   C1z C     1.3483    0.6517
            4   C1y C    -0.1207    0.9897
            5   O7a O     0.8034    1.6276
            6   C1y C     0.3241   -0.4483
            7   C1a C     2.0655    0.4621
            8   C1a C     1.8759    1.1862
            9   C1y C    -0.6310    0.4345
            10  O1a O    -0.3448    1.7035
            11  C7a C     0.8034    2.3759
            12  C1z C    -0.4069   -0.2793
            13  C2x C     0.6483   -1.1172
            14  C1a C    -1.0138    1.0862
            15  C1b C     1.4552    2.7517
            16  O7a O     0.1552    2.7517
            17  C1y C    -0.9931   -0.7448
            18  O1a O    -1.1448    0.4276
            19  C2y C     0.3241   -1.7966
            20  C1b C     2.1034    2.3759
            21  C1z C    -0.9897   -1.4966
            22  C2x C    -1.7103   -0.5207
            23  C1x C    -0.4069   -1.9655
            24  C1b C     0.7931   -2.3828
            25  C1a C     2.7517    2.7517
            26  C5x C    -1.7035   -1.7345
            27  O1a O    -0.9897   -2.2483
            28  C2y C    -2.1448   -1.1241
            29  O1a O     0.5207   -3.0828
            30  O5x O    -1.9379   -2.4483
            31  C1a C    -2.8966   -1.1241
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 2
            19   15  20 1
            20   17  21 1
            21   17  22 1
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 1 #Up
            27   22  28 2
            28   24  29 1
            29   26  30 2
            30   28  31 1
            31    2   3 1
            32    9  12 1
            33   21  23 1
            34   26  28 1


entry: C03021
name: --- - Protein asparagine - Protein L-asparagine
formula: C5H7N3O3R2
kcf:
ATOM        13
            1   C1c C     0.1655   -0.2207
            2   C5a C    -0.5483   -0.6345
            3   C1b C     0.8793   -0.6345
            4   N1b N     0.1655    0.6034
            5   N1b N    -1.2655   -0.2207
            6   O5a O    -0.5483   -1.4586
            7   C5a C     1.5931   -0.2207
            8   C5a C    -0.5483    1.0138
            9   R   R    -1.9793   -0.6345
            10  N1a N     2.3069   -0.6345
            11  O5a O     1.5931    0.6034
            12  O5a O    -0.5483    1.8414
            13  R   R    -1.2655    0.6034
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     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 2
            12    8  13 1


entry: C03022
name: --- - Protein L-citrulline
formula: C7H12N4O3R2
kcf:
ATOM        16
            1   C1c C    -0.6448   -0.0241
            2   C1b C     0.0448   -0.4241
            3   C5a C    -1.3345   -0.4207
            4   N1b N    -0.6448    0.7690
            5   C1b C     0.7345   -0.0276
            6   N1b N    -2.0172   -0.0172
            7   O5a O    -1.3345   -1.2103
            8   C5a C    -1.3310    1.1724
            9   C1b C     1.4207   -0.4276
            10  R   R    -2.7379   -0.4207
            11  O5a O    -2.0138    0.7690
            12  R   R    -1.3276    1.9621
            13  N1b N     2.1069   -0.0276
            14  C5a C     2.7931   -0.4310
            15  N1a N     3.4828   -0.0310
            16  O5a O     2.7931   -1.2207
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: C03023
name: --- - Peptide-L-methionine
formula: C6H10N2O2SR2
kcf:
ATOM        13
            1   C1c C    24.2908  -18.0291
            2   C5a C    23.0798  -17.3271
            3   N1b N    25.5017  -17.3271
            4   C1b C    24.2908  -19.4273
            5   N1b N    21.8631  -18.0291
            6   O5a O    23.0798  -15.9291
            7   C5a C    26.7126  -18.0291
            8   C1b C    23.0798  -20.1293
            9   R   R    20.6522  -17.3271
            10  O5a O    26.7126  -19.4273
            11  R   R    27.9235  -17.3271
            12  S2a S    23.0798  -21.5274
            13  C1a C    21.8631  -22.2294
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     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1


entry: C03027
name: --- - Testosterone acetate
formula: C21H30O3
kcf:
ATOM        24
            1   C1y C    17.5747  -15.7887
            2   C1y C    18.7286  -16.4898
            3   C1z C    16.3572  -16.5026
            4   C1x C    17.5619  -14.3672
            5   C1y C    20.0288  -15.7759
            6   C1x C    18.7793  -17.8221
            7   C2y C    16.3572  -17.9049
            8   C1x C    15.1460  -15.8079
            9   C1a C    16.3444  -15.1130
            10  C1x C    18.7921  -13.6533
            11  C1z C    20.0351  -14.3546
            12  C1x C    21.3738  -16.2094
            13  C1x C    17.5874  -18.6060
            14  C2x C    15.1460  -18.6125
            15  C1x C    13.9413  -16.5026
            16  C1y C    21.3865  -13.9211
            17  C1a C    19.9588  -12.9649
            18  C1x C    22.2088  -15.0813
            19  C5x C    13.9413  -17.9049
            20  O7a O    21.8263  -12.6079
            21  O5x O    12.7365  -18.5870
            22  C7a C    23.1840  -12.3340
            23  C1a C    24.1018  -13.3665
            24  O7a O    23.6238  -11.0145
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     3   9 1 #Up
            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 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1 #Up
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 2
            24    7  13 1
            25   10  11 1
            26   15  19 1
            27   16  18 1


entry: C03028
name: --- - Thiamin triphosphate - Thiamine triphosphate
formula: C12H20N4O10P3S
kcf:
ATOM        30
            1   N5y N    15.2024  -12.8972 #+
            2   C1b C    13.9908  -12.1948
            3   C8y C    16.4783  -12.3354
            4   C8x C    15.3487  -14.2962
            5   C8y C    12.7792  -12.8914
            6   C8y C    17.4207  -13.3772
            7   C1a C    16.9109  -11.1758
            8   S2x S    16.7183  -14.5888
            9   C8y C    12.7792  -14.2962
            10  C8x C    11.5676  -12.1948
            11  C1b C    18.8137  -13.1550
            12  N5x N    11.5676  -14.9926
            13  N1a N    13.9908  -14.9926
            14  N5x N    10.3560  -12.8914
            15  C1b C    19.6390  -14.3548
            16  C8y C    10.3560  -14.2962
            17  O2b O    20.9620  -14.1383
            18  C1a C     9.1385  -14.9226
            19  P1b P    21.8573  -15.3380
            20  O2c O    23.1744  -15.3317
            21  O1c O    22.0737  -13.9567
            22  O3b O    21.2895  -16.6197
            23  P1b P    24.2096  -16.3913
            24  O2c O    25.5327  -16.3850
            25  O1c O    24.4262  -15.0100
            26  O3b O    23.6418  -17.6730
            27  P1b P    26.3579  -17.5146
            28  O1c O    27.0501  -18.8665
            29  O1c O    27.7510  -17.5083
            30  O3b O    25.0526  -18.2279
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 2
            30    6   8 1
            31   14  16 2


entry: C03030
name: --- - Uracil 5-carboxylate - Uracil 5-carboxylic acid
formula: C5H4N2O4
kcf:
ATOM        11
            1   C8y C    19.0063  -14.7755
            2   C8y C    17.7889  -14.0836
            3   C8x C    19.0063  -16.1850
            4   C6a C    20.2108  -14.0771
            5   N4x N    16.5781  -14.7755
            6   O5x O    17.7826  -12.7567
            7   N4x N    17.7889  -16.8962
            8   O6a O    21.4217  -14.7755
            9   O6a O    20.2045  -12.7567
            10  C8y C    16.5781  -16.1850
            11  O5x O    15.3672  -16.8769
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10   10  11 2
            11    7  10 1


entry: C03031
name: --- - Uridine 2'-phosphate
formula: C9H13N2O9P
kcf:
ATOM        21
            1   C1y C    19.1536  -15.9432
            2   C1y C    18.7354  -17.2417
            3   N4y N    20.2525  -14.0390
            4   O2x O    18.0486  -15.1503
            5   C1y C    17.3681  -17.2417
            6   O2b O    19.5346  -18.3405
            7   C8y C    19.0789  -13.3398
            8   C8x C    21.4512  -13.3398
            9   C1y C    16.9560  -15.9432
            10  O1a O    16.5691  -18.3405
            11  P1b P    20.8831  -18.3344
            12  N4x N    19.0789  -11.9724
            13  O5x O    17.9751  -14.0140
            14  C8x C    21.4512  -11.9724
            15  C1b C    15.6699  -15.5186
            16  O1c O    22.1741  -18.3344
            17  O1c O    20.8831  -16.9795
            18  O3b O    20.8831  -19.6954
            19  C8y C    20.2588  -11.2918
            20  O1a O    14.6522  -16.4239
            21  O5x O    20.2525  -10.0008
BOND        22
            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     3   8 1
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13    8  14 2
            14    9  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   15  20 1
            20   19  21 2
            21    5   9 1
            22   14  19 1


entry: C03032
name: --- - alpha-Cyclopiazonate - alpha-Cyclopiazonic acid
formula: C20H20N2O3
kcf:
ATOM        25
            1   C8y C     2.5466  -12.3546
            2   C8y C     2.5466  -13.1799
            3   C8y C     1.8296  -11.9488
            4   N4x N     3.3435  -13.3724
            5   C8x C     1.8296  -13.5960
            6   C8x C     1.1230  -12.3546
            7   C1x C     1.8151  -11.1201
            8   C8x C     3.7699  -12.6237
            9   C8x C     1.1230  -13.1799
            10  C8y C     3.2417  -11.9333
            11  C1y C     2.5323  -10.7019
            12  C1y C     3.2458  -11.1125
            13  C1z C     2.7052   -9.8955
            14  N1y N     3.5196   -9.8073
            15  C1y C     3.8560  -10.5645
            16  C5x C     4.6784  -10.4786
            17  C2y C     4.8505   -9.6734
            18  C5x C     4.1353   -9.2587
            19  O5x O     4.0536   -8.4364
            20  O5x O     5.2312  -11.0943
            21  C2c C     5.6076   -9.3370
            22  C1a C     6.2753   -9.8266
            23  O1a O     5.6972   -8.5151
            24  C1a C     2.7000   -9.0667
            25  C1a C     1.8750   -9.8917
BOND        29
            1     1   3 1
            2     1  10 1
            3    11  12 1
            4    12  15 1
            5    14  13 1
            6    13  11 1
            7     2   4 1
            8     2   5 1
            9     3   6 2
            10    3   7 1
            11   10   8 2
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  14 1
            17    5   9 2
            18   18  19 2
            19    7  11 1
            20   16  20 2
            21    4   8 1
            22   17  21 2
            23    6   9 1
            24   21  22 1
            25   21  23 1
            26   12  10 1
            27   13  24 1
            28    1   2 2
            29   13  25 1


entry: C03033
name: --- - beta-D-Glucuronoside - Acceptor beta-D-glucuronoside - Glucuronide - beta-D-Glucuronide
formula: C6H9O7R
kcf:
ATOM        14
            1   C1y C    17.1830  -14.1662
            2   O2x O    18.3922  -13.4651
            3   C1y C    17.1830  -15.5554
            4   C6a C    16.1282  -13.2465
            5   C1y C    19.6142  -14.1597
            6   C1y C    18.3922  -16.2628
            7   O1a O    15.9803  -16.2628
            8   O6a O    16.3983  -11.8701
            9   O6a O    14.8034  -13.7031
            10  C1y C    19.6142  -15.5554
            11  O2a O    20.8298  -13.4651
            12  O1a O    18.3922  -17.6586
            13  O1a O    20.8298  -16.2628
            14  R   R    22.0390  -14.1662
BOND        14
            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     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1 #Up
            12   10  13 1 #Down
            13   11  14 1
            14    6  10 1


entry: C03034
name: --- - dTDP-D-galacturonate
formula: C16H24N2O17P2
kcf:
ATOM        37
            1   C1y C     3.3690   -0.0379
            2   N4y N     3.7655    1.0793
            3   O2x O     2.7586    0.4000
            4   C1x C     3.1379   -0.7552
            5   C8y C     3.1172    1.4621
            6   C8x C     4.4241    1.4621
            7   C1y C     2.1552   -0.0379
            8   C1y C     2.3828   -0.7552
            9   N4x N     3.1172    2.2207
            10  O5x O     2.4655    1.0897
            11  C8y C     4.4241    2.2207
            12  C1b C     1.4414    0.1966
            13  O1a O     1.9379   -1.3586
            14  C8y C     3.7655    2.5966
            15  C1a C     5.0724    2.5966
            16  O2b O     0.8828   -0.3000
            17  O5x O     3.7621    3.3448
            18  P1b P     0.1310   -0.3000
            19  O2c O    -0.6172   -0.3000
            20  O1c O     0.1345    0.4517
            21  O3b O     0.1310   -1.0483
            22  P1b P    -1.3690   -0.3000
            23  O2b O    -2.1138   -0.3034
            24  O1c O    -1.3690    0.4517
            25  O3b O    -1.3690   -1.0483
            26  C1y C    -2.7621   -0.6793
            27  O2x O    -3.4172   -0.3069
            28  C1y C    -2.7621   -1.4276
            29  C1y C    -4.0690   -0.6793
            30  C1y C    -3.4172   -1.8069
            31  O1a O    -2.1138   -1.8069
            32  C1y C    -4.0690   -1.4276
            33  C6a C    -4.7172   -0.3034
            34  O1a O    -3.4172   -2.5552
            35  O1a O    -4.7103   -1.8069
            36  O6a O    -4.7138    0.4448
            37  O6a O    -5.3655   -0.6793
BOND        39
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   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   11  14 1
            39   30  32 1


entry: C03035
name: --- - gamma-Linolenoyl-CoA
formula: C39H64N7O17P3S
kcf:
ATOM        67
            1   N4y N    -0.9862    1.6379
            2   C1y C    -1.5586    1.4862
            3   C8y C    -0.5207    1.2724
            4   C8x C    -0.7724    2.1897
            5   O2x O    -2.0345    1.8345
            6   C1y C    -1.7345    0.9379
            7   C8y C    -0.0207    1.5897
            8   N5x N    -0.4897    0.6828
            9   N5x N    -0.1793    2.1621
            10  C1y C    -2.5172    1.4966
            11  C1y C    -2.3345    0.9379
            12  O1a O    -1.3793    0.4621
            13  C8y C     0.5069    1.3310
            14  C8x C     0.0448    0.4103
            15  C1b C    -3.0690    1.6655
            16  O2b O    -2.6241    0.5172
            17  N5x N     0.5414    0.7414
            18  N1a N     1.0207    1.6276
            19  O2b O    -3.8655    1.2897
            20  P1b P    -3.2517    0.5207
            21  P1b P    -4.8517    0.8690
            22  O1c O    -3.8310    0.5069
            23  O1c O    -3.2586   -0.0724
            24  O3b O    -3.3000    1.1621
            25  O2c O    -4.8517   -0.3207
            26  O1c O    -4.8586    1.4414
            27  O3b O    -5.4414    0.8724
            28  P1b P    -4.8517   -1.5345
            29  O2b O    -4.2138   -1.5345
            30  O1c O    -4.8552   -2.1759
            31  O3b O    -5.4379   -1.5345
            32  C1b C    -3.6586   -1.2172
            33  C1d C    -3.1103   -1.5310
            34  C1c C    -2.5586   -1.2103
            35  C1a C    -3.1103   -2.1724
            36  C1a C    -3.1138   -0.8931
            37  C5a C    -2.0414   -1.5069
            38  O1a O    -2.5621   -0.5724
            39  N1b N    -1.4897   -1.1862
            40  O5a O    -2.0448   -2.1483
            41  C1b C    -0.9414   -1.5035
            42  C1b C    -0.3862   -1.1793
            43  C5a C     0.1621   -1.5000
            44  N1b N     0.7172   -1.1759
            45  O5a O     0.1586   -2.1379
            46  C1b C     1.2724   -1.4966
            47  C1b C     1.8207   -1.1724
            48  S2a S     2.3759   -1.4931
            49  C5a C     2.9310   -1.1724
            50  C1b C     3.4897   -1.4966
            51  O5a O     2.9345   -0.5241
            52  C1b C     4.0448   -1.1724
            53  C1b C     4.6034   -1.4897
            54  C1b C     5.1621   -1.1690
            55  C2b C     5.7172   -1.4862
            56  C2b C     6.2724   -1.1621
            57  C1b C     6.2724   -0.5172
            58  C2b C     6.8345   -0.1966
            59  C2b C     6.8345    0.4517
            60  C1b C     6.2724    0.7690
            61  C2b C     6.2655    1.4138
            62  C2b C     5.7035    1.7345
            63  C1b C     5.1483    1.4069
            64  C1b C     4.5862    1.7241
            65  C1b C     4.0310    1.3966
            66  C1b C     3.4690    1.7172
            67  C1a C     2.9103    1.3897
BOND        69
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 2
            56   56  57 1
            57   57  58 1
            58   58  59 2
            59   59  60 1
            60   60  61 1
            61   61  62 2
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   10  11 1
            69   14  17 1


entry: C03037
name: --- - (+)-Bornane-2,5-dione - 2,5-Diketocamphane
formula: C10H14O2
kcf:
ATOM        12
            1   C1z C    12.1588   -6.8439
            2   C1z C    12.5714   -6.2273
            3   C5x C    11.3838   -7.2565
            4   C1x C    13.0571   -7.0023
            5   C1a C    11.9238   -6.2776
            6   C1y C    12.5714   -7.5383
            7   C1a C    12.3130   -5.6837
            8   C1a C    13.0068   -5.9421
            9   C1x C    11.7964   -8.1052
            10  C5x C    13.4966   -7.7966
            11  O5x O    10.7117   -7.0387
            12  O5x O    14.0603   -8.2418
BOND        13
            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
            13   10  12 2


entry: C03039
name: --- - (+)-trans-Piperitenol
formula: C10H18O
kcf:
ATOM        11
            1   C1y C    17.7658  -15.8369
            2   C1y C    18.9890  -15.1259
            3   C1x C    16.5618  -15.1259
            4   C1c C    17.7658  -17.2330
            5   C2x C    18.9890  -13.7170
            6   O1a O    20.1295  -15.8241
            7   C1x C    16.5618  -13.7170
            8   C1a C    16.5555  -17.9246
            9   C1a C    18.9699  -17.9311
            10  C2y C    17.7658  -13.0254
            11  C1a C    17.7658  -11.7693
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10   10  11 1
            11    7  10 1


entry: C03042
name: --- - (R)-2-Hydroxystearate
formula: C18H36O3
kcf:
ATOM        21
            1   C1b C    23.3026  -14.4032
            2   C1b C    24.5123  -15.1045
            3   C1b C    22.0930  -15.1045
            4   C1b C    25.7282  -14.4032
            5   C1b C    20.8770  -14.4032
            6   C1c C    26.9379  -15.1045
            7   C1b C    19.6674  -15.1045
            8   C6a C    28.1473  -14.4032
            9   O1a O    26.9379  -16.5008
            10  C1b C    18.4514  -14.4032
            11  O6a O    29.3569  -15.1045
            12  O6a O    28.1473  -13.0006
            13  C1b C    17.2418  -15.1045
            14  C1b C    16.0322  -14.4032
            15  C1b C    14.8162  -15.1045
            16  C1b C    13.6066  -14.4032
            17  C1b C    12.3972  -15.1045
            18  C1b C    11.1810  -14.4032
            19  C1b C     9.9716  -15.1045
            20  C1b C     8.7619  -14.4032
            21  C1a C     7.5460  -15.1045
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 1 #Down
            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: C03043
name: --- - (R)-6-Hydroxynicotine
formula: C10H14N2O
kcf:
ATOM        13
            1   C1y C     5.1570  -11.7594
            2   C8y C     4.5189  -12.2513
            3   N1y N     5.9277  -11.9898
            4   C1x C     5.1426  -10.9224
            5   C8x C     3.8102  -11.8504
            6   C8x C     4.5189  -13.0641
            7   C1x C     6.3776  -11.3233
            8   C1a C     6.4301  -12.9730
            9   C1x C     5.8960  -10.6919
            10  C8x C     3.1161  -12.2513
            11  N5x N     3.8102  -13.4719
            12  C8y C     3.1161  -13.0641
            13  O1a O     2.4185  -13.4581
BOND        14
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11   10  12 1
            12   12  13 1
            13    7   9 1
            14   11  12 2


entry: C03044
name: --- - (R,R)-Butane-2,3-diol - (R,R)-2,3-Butanediol - (R,R)-2,3-Butylene glycol
formula: C4H10O2
kcf:
ATOM        6
            1   C1c C    17.8054  -14.4226
            2   C1c C    19.0146  -15.1174
            3   C1a C    16.5894  -15.1174
            4   O1a O    17.8054  -13.0203
            5   C1a C    20.2306  -14.4226
            6   O1a O    19.0146  -16.5197
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up


entry: C03045
name: --- - (S)-2-Hydroxystearate
formula: C18H36O3
kcf:
ATOM        21
            1   C1b C    23.3026  -14.4032
            2   C1b C    24.5123  -15.1045
            3   C1b C    22.0930  -15.1045
            4   C1b C    25.7282  -14.4032
            5   C1b C    20.8770  -14.4032
            6   C1c C    26.9379  -15.1045
            7   C1b C    19.6674  -15.1045
            8   C6a C    28.1473  -14.4032
            9   O1a O    26.9379  -16.5008
            10  C1b C    18.4514  -14.4032
            11  O6a O    29.3569  -15.1045
            12  O6a O    28.1473  -13.0006
            13  C1b C    17.2418  -15.1045
            14  C1b C    16.0322  -14.4032
            15  C1b C    14.8162  -15.1045
            16  C1b C    13.6066  -14.4032
            17  C1b C    12.3972  -15.1045
            18  C1b C    11.1810  -14.4032
            19  C1b C     9.9716  -15.1045
            20  C1b C     8.7619  -14.4032
            21  C1a C     7.5460  -15.1045
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 1 #Up
            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: C03046
name: --- - (S,S)-Butane-2,3-diol - (S,S)-2,3-Butanediol - (S,S)-2,3-Butylene glycol
formula: C4H10O2
kcf:
ATOM        6
            1   C1c C    17.8054  -14.4226
            2   C1c C    19.0146  -15.1174
            3   C1a C    16.5894  -15.1174
            4   O1a O    17.8054  -13.1603
            5   C1a C    20.2306  -14.4226
            6   O1a O    19.0146  -16.5197
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down


entry: C03047
name: --- - 1,4-Diguanidinobutane
formula: C6H16N6
kcf:
ATOM        12
            1   C2c C    21.4417  -16.5207
            2   N1b N    21.4417  -15.1176
            3   N1a N    20.2251  -17.2159
            4   N2a N    22.6583  -17.2159
            5   C1b C    20.2317  -14.4224
            6   C1b C    19.0150  -15.1176
            7   C1b C    17.8050  -14.4224
            8   C1b C    16.5883  -15.1176
            9   N1b N    15.3783  -14.4224
            10  C2c C    15.3783  -13.0193
            11  N1a N    16.5949  -12.3241
            12  N2a N    14.1617  -12.3241
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2


entry: C03049
name: --- - 13-Hydroxydocosanoic acid - 13-Hydroxydocosanoate
formula: C22H44O3
kcf:
ATOM        25
            1   C1b C    24.4773  -13.7471
            2   C1c C    23.2669  -13.0451
            3   C1b C    24.4773  -15.1508
            4   C1b C    22.0563  -13.7471
            5   O1a O    23.2669  -11.6478
            6   C1b C    23.2669  -15.8462
            7   C1b C    20.8393  -13.0451
            8   C1b C    22.0563  -15.1508
            9   C1b C    19.6287  -13.7471
            10  C1b C    20.8393  -15.8462
            11  C1b C    18.4181  -13.0451
            12  C1b C    19.6287  -15.1508
            13  C1b C    17.2011  -13.7471
            14  C1b C    18.4181  -15.8462
            15  C1b C    15.9905  -13.0451
            16  C1b C    17.2011  -15.1508
            17  C1b C    14.7735  -13.7471
            18  C1b C    15.9905  -15.8462
            19  C1b C    13.5629  -13.0451
            20  C1b C    14.7735  -15.1508
            21  C1a C    12.3523  -13.7471
            22  C1b C    13.5629  -15.8462
            23  C6a C    13.5629  -17.2499
            24  O6a O    12.3459  -17.9453
            25  O6a O    14.7799  -17.9453
BOND        24
            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    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2


entry: C03050
name: --- - 16beta-Hydroxysteroid
formula: C19H32O2
kcf:
ATOM        21
            1   C1y C     0.4379   -0.2345
            2   C1y C    -0.2241    0.1448
            3   C1y C     1.1035    0.1517
            4   C1x C     0.4517   -1.0172
            5   C1z C    -0.8828   -0.2414
            6   C1x C    -0.2172    0.9552
            7   C1z C     1.1035    0.9207
            8   C1x C     1.8310   -0.0828
            9   C1x C    -0.2207   -1.3793
            10  C1y C    -0.8828   -1.0000
            11  C1x C    -1.5414    0.1345
            12  C1a C    -0.8793    0.4724
            13  C1x C     0.4345    1.3000
            14  C1x C     1.8379    1.1552
            15  C1a C     1.1000    1.6724
            16  C1y C     2.2793    0.5276
            17  C1x C    -1.5414   -1.3828
            18  C1x C    -2.1897   -0.2414
            19  O1a O     3.0310    0.5207
            20  C1y C    -2.1897   -1.0000
            21  O1a O    -2.8414   -1.3724
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   16  19 1 #Up
            19   17  20 1
            20   20  21 1
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C03051
name: --- - 17beta-Hydroxysteroid
formula: C19H32O2
kcf:
ATOM        21
            1   C1y C     0.4828   -0.3000
            2   C1y C    -0.1793    0.0793
            3   C1y C     1.1483    0.0862
            4   C1x C     0.4966   -1.0828
            5   C1z C    -0.8379   -0.3034
            6   C1x C    -0.1690    0.8897
            7   C1z C     1.1517    0.8552
            8   C1x C     1.8759   -0.1483
            9   C1x C    -0.1759   -1.4448
            10  C1y C    -0.8379   -1.0621
            11  C1x C    -1.4966    0.0690
            12  C1a C    -0.8310    0.4069
            13  C1x C     0.4793    1.2379
            14  C1y C     1.8828    1.0897
            15  C1a C     1.1483    1.6069
            16  C1x C     2.3276    0.4655
            17  C1x C    -1.4966   -1.4448
            18  C1x C    -2.1448   -0.3034
            19  O1a O     2.1207    1.8000
            20  C1y C    -2.1448   -1.0621
            21  O1a O    -2.7966   -1.4345
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 1 #Up
            19   17  20 1
            20   20  21 1
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C03052
name: --- - 2,3-Dihydrogossypetin
formula: C15H12O8
kcf:
ATOM        23
            1   C8y C    15.2094  -15.9347
            2   C8y C    15.2094  -15.1390
            3   C5x C    15.9462  -16.3307
            4   C8y C    14.4637  -16.3307
            5   O2x O    15.9462  -14.7389
            6   C8y C    14.4637  -14.7389
            7   C1y C    16.6871  -15.9347
            8   O5x O    15.9462  -17.1263
            9   C8x C    13.7281  -15.9347
            10  O1a O    14.4637  -17.1263
            11  C1y C    16.6871  -15.1390
            12  C8y C    13.7281  -15.1390
            13  O1a O    17.4329  -16.3307
            14  C8y C    17.4329  -14.7389
            15  O1a O    12.9825  -14.7389
            16  C8x C    17.4281  -13.9433
            17  C8x C    18.1643  -15.1390
            18  C8y C    18.1643  -13.5568
            19  C8x C    18.9058  -14.7443
            20  C8y C    18.9058  -13.9433
            21  O1a O    18.1643  -12.7555
            22  O1a O    19.6425  -13.5568
            23  O1a O    14.4583  -13.8917
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 2
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22    7  11 1
            23    9  12 1
            24   19  20 2
            25    6  23 1


entry: C03056
name: --- - 2,6-Dihydroxypyridine
formula: C5H5NO2
kcf:
ATOM        8
            1   N5x N    18.4037  -16.1815
            2   C8y C    17.2015  -15.4718
            3   C8y C    19.6250  -15.4718
            4   C8x C    17.2015  -14.0648
            5   O1a O    15.9928  -16.1624
            6   C8x C    19.6250  -14.0648
            7   O1a O    20.8272  -16.1687
            8   C8x C    18.4037  -13.3679
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     6   8 1


entry: C03057
name: --- - 2-Carboxybenzaldehyde - Phthalaldehydic acid - o-Formylbenzoic acid
formula: C8H6O3
kcf:
ATOM        11
            1   C8y C    19.0513  -15.1235
            2   C8y C    17.8282  -14.4255
            3   C8x C    19.0513  -16.5326
            4   C4a C    20.1854  -14.4255
            5   C8x C    16.6241  -15.1235
            6   C6a C    17.8217  -12.9658
            7   C8x C    17.8282  -17.2433
            8   O4a O    20.1789  -13.1694
            9   C8x C    16.6241  -16.5326
            10  O6a O    19.0320  -12.2676
            11  O6a O    16.6113  -12.2741
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 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7   9 2


entry: C03058
name: --- - 2-Hydroxyglutaryl-CoA
formula: C26H42N7O20P3S
kcf:
ATOM        57
            1   N4y N     0.0000    2.0552
            2   C1y C    -0.6310    1.8862
            3   C8y C     0.5103    1.6483
            4   C8x C     0.2345    2.6655
            5   O2x O    -1.1586    2.2724
            6   C1y C    -0.8276    1.2793
            7   C8y C     1.0621    2.0035
            8   N5x N     0.5483    0.9966
            9   N5x N     0.8897    2.6345
            10  C1y C    -1.6897    1.8966
            11  C1y C    -1.4862    1.2793
            12  O1a O    -0.4379    0.7552
            13  C8y C     1.6448    1.7138
            14  C8x C     1.1345    0.7000
            15  C1b C    -2.2966    2.0862
            16  O2b O    -1.8103    0.8138
            17  N5x N     1.6828    1.0621
            18  N1a N     2.2103    2.0414
            19  O2b O    -3.1759    1.6690
            20  P1b P    -2.5000    0.8207
            21  P1b P    -4.2621    1.2034
            22  O1c O    -3.1345    0.8034
            23  O1c O    -2.5035    0.1690
            24  O3b O    -2.5552    1.5241
            25  O2c O    -4.2621   -0.1069
            26  O1c O    -4.2724    1.8414
            27  O3b O    -4.9138    1.2103
            28  P1b P    -4.2621   -1.4448
            29  O2b O    -3.5586   -1.4448
            30  O1c O    -4.2690   -2.1517
            31  O3b O    -4.9069   -1.4448
            32  C1b C    -2.9517   -1.0897
            33  C1d C    -2.3448   -1.4414
            34  C1c C    -1.7345   -1.0862
            35  C1a C    -2.3414   -2.1483
            36  C1a C    -2.3483   -0.7379
            37  C5a C    -1.1655   -1.4138
            38  O1a O    -1.7379   -0.3828
            39  N1b N    -0.5586   -1.0586
            40  O5a O    -1.1690   -2.1172
            41  C1b C     0.0483   -1.4103
            42  C1b C     0.6552   -1.0552
            43  C5a C     1.2655   -1.4069
            44  N1b N     1.8759   -1.0517
            45  O5a O     1.2621   -2.1103
            46  C1b C     2.4862   -1.4034
            47  C1b C     3.0931   -1.0483
            48  S2a S     3.7000   -1.4000
            49  C5a C     4.3069   -1.0448
            50  C1c C     4.9172   -1.3966
            51  O5a O     4.3035   -0.3379
            52  C1b C     5.5241   -1.0414
            53  O1a O     4.9172   -2.1069
            54  C1b C     6.1310   -1.3931
            55  C6a C     6.7483   -1.0379
            56  O6a O     7.3621   -1.3931
            57  O6a O     6.7483   -0.3276
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   54  55 1
            55   55  56 1
            56   55  57 2
            57    7   9 1
            58   10  11 1
            59   14  17 1


entry: C03059
name: --- - 2-Hydroxymethylserine
formula: C4H9NO4
kcf:
ATOM        9
            1   C1d C    18.4036  -15.1087
            2   C6a C    19.6282  -14.4126
            3   C1b C    17.1918  -14.4126
            4   C1b C    18.4036  -13.7036
            5   N1a N    18.4036  -16.5204
            6   O6a O    20.8401  -15.1153
            7   O6a O    19.6282  -13.0204
            8   O1a O    15.9928  -15.1087
            9   O1a O    17.1918  -13.0075
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1


entry: C03062
name: --- - 2-O-Caffeoylglucarate
formula: C15H16O11
kcf:
ATOM        26
            1   O7a O     2.4025   -6.8772
            2   C7a C     3.1169   -7.2909
            3   C2b C     3.8349   -6.8772
            4   O7a O     3.1169   -8.1193
            5   C2b C     4.5529   -7.2909
            6   C8y C     5.2674   -6.8772
            7   C8x C     5.2674   -6.0488
            8   C8x C     5.9888   -7.2909
            9   C8y C     5.9888   -5.6309
            10  C8x C     6.7026   -6.8772
            11  C8y C     6.7026   -6.0488
            12  O1a O     5.9888   -4.8026
            13  O1a O     7.4206   -5.6309
            14  C1c C     1.5723   -7.7116
            15  C1c C     1.5723   -8.5384
            16  C1c C     1.5689   -6.8801
            17  O1a O     0.7456   -7.7151
            18  C1c C     1.5758   -9.3699
            19  O1a O     2.4031   -8.5349
            20  C6a C     1.5689   -6.0533
            21  C6a C     1.5758  -10.1967
            22  O1a O     2.4073   -9.3699
            23  O6a O     0.8462   -5.6392
            24  O6a O     2.2837   -5.6358
            25  O6a O     2.2983  -10.6066
            26  O6a O     0.8608  -10.6100
BOND        26
            1    10  11 1
            2     1   2 1
            3     2   3 1
            4     2   4 2
            5     3   5 2
            6     5   6 1
            7     6   7 2
            8     6   8 1
            9     7   9 1
            10    8  10 2
            11    9  11 2
            12    9  12 1
            13   11  13 1
            14   14  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   16   1 1
            21   18  21 1
            22   18  22 1
            23   20  23 2
            24   20  24 1
            25   21  25 2
            26   21  26 1


entry: C03063
name: --- - 2-Oxohept-3-enedioate - 2-Oxohept-3-ene-1,7-dioate
formula: C7H8O5
kcf:
ATOM        12
            1   C2b C     0.9517    0.4828
            2   C2b C     0.2345    0.8966
            3   C5a C     0.9552   -0.3414
            4   C1b C    -0.4793    0.4793
            5   C6a C     1.6724   -0.7517
            6   O5a O     0.2414   -0.7552
            7   C1b C    -1.1966    0.8897
            8   O6a O     1.6759   -1.5759
            9   O6a O     2.3862   -0.3379
            10  C6a C    -1.9103    0.4759
            11  O6a O    -2.6241    0.8862
            12  O6a O    -1.9069   -0.3483
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            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: C03064
name: --- - 3-Dehydro-L-threonate
formula: C4H6O5
kcf:
ATOM        9
            1   C1c C    -0.2379   -0.3207
            2   C5a C     0.4759    0.0931
            3   C6a C    -0.9517    0.0931
            4   O1a O    -0.2379   -1.1448
            5   C1b C     1.1897   -0.3207
            6   O5a O     0.4759    0.9172
            7   O6a O    -1.6655   -0.3207
            8   O6a O    -0.9517    0.9172
            9   O1a O     1.9069    0.0931
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     3   8 2
            8     5   9 1


entry: C03065
name: --- - 3-Guanidinopropanoate
formula: C4H9N3O2
kcf:
ATOM        9
            1   C6a C    20.8344  -14.4200
            2   C1b C    19.6190  -13.7190
            3   O6a O    20.8344  -15.8918
            4   O6a O    22.0434  -13.7190
            5   C1b C    18.4100  -14.4200
            6   N1b N    17.2010  -13.7190
            7   C2c C    15.9856  -14.4200
            8   N1a N    14.7766  -13.7190
            9   N2a N    15.9920  -15.8918
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2


entry: C03066
name: --- - 3-Hydroxy-L-glutamate - 3-Hydroxy-L-glutamic acid
formula: C5H9NO5
kcf:
ATOM        11
            1   C1c C    18.4284  -14.6874
            2   C1c C    19.5718  -15.4605
            3   C1b C    17.1252  -15.1539
            4   O1a O    18.3838  -13.1607
            5   C6a C    20.8621  -15.0005
            6   N1a N    19.6165  -16.8849
            7   C6a C    16.2563  -14.0742
            8   O6a O    21.9992  -15.7990
            9   O6a O    20.8621  -13.7035
            10  O6a O    14.9021  -14.3106
            11  O6a O    16.7419  -12.7647
BOND        10
            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     5   8 1
            8     5   9 2
            9     7  10 1
            10    7  11 2


entry: C03067
name: --- - 3-Hydroxybenzaldehyde
formula: C7H6O2
kcf:
ATOM        9
            1   C8y C    17.7907  -14.4030
            2   C8x C    19.0121  -15.0937
            3   C8x C    16.5885  -15.0937
            4   C4a C    17.7907  -13.0090
            5   C8y C    19.0121  -16.5006
            6   C8x C    16.5885  -16.5006
            7   O4a O    18.9930  -12.3119
            8   C8x C    17.7907  -17.2104
            9   O1a O    20.2271  -17.2041
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     5   9 1
            9     6   8 2


entry: C03068
name: --- - 3-Hydroxyhexobarbital
formula: C12H16N2O4
kcf:
ATOM        18
            1   C1z C    18.4163  -14.4194
            2   C2y C    19.6247  -13.7124
            3   C5x C    18.4163  -15.8333
            4   C5x C    17.1888  -13.7188
            5   C1a C    19.6761  -14.9271
            6   C1x C    20.8395  -14.4128
            7   C2x C    19.6247  -12.3241
            8   N1y N    17.1888  -16.5467
            9   O5x O    19.6247  -16.5273
            10  N1y N    15.9805  -14.4194
            11  O5x O    17.2525  -12.4577
            12  C1x C    22.0541  -13.7188
            13  C1x C    20.8266  -11.6171
            14  C5x C    15.9805  -15.8333
            15  C1a C    17.2525  -17.9412
            16  O1b O    14.6959  -13.6488
            17  C1x C    22.0413  -12.3112
            18  O5x O    14.7659  -16.5273
BOND        19
            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
            10    4  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   10  14 1
            19   13  17 1


entry: C03069
formula: C26H42N7O17P3S
name:
--- 
- 3-Methylcrotonyl-CoA
- 3-Methylbut-2-enoyl-CoA
- 3-Methylcrotonoyl-CoA
- Dimethylacryloyl-CoA

kcf:
ATOM        54
            1   N4y N     0.4138    2.1897
            2   C1y C    -0.2828    2.0035
            3   C8y C     0.9828    1.7379
            4   C8x C     0.6793    2.8655
            5   O2x O    -0.8690    2.4310
            6   C1y C    -0.5000    1.3276
            7   C8y C     1.5966    2.1310
            8   N5x N     1.0241    1.0138
            9   N5x N     1.4034    2.8310
            10  C1y C    -1.4586    2.0138
            11  C1y C    -1.2345    1.3276
            12  O1a O    -0.0690    0.7448
            13  C8y C     2.2448    1.8103
            14  C8x C     1.6759    0.6828
            15  C1b C    -2.1345    2.2241
            16  O2b O    -1.5966    0.8103
            17  N5x N     2.2828    1.0862
            18  N1a N     2.8690    2.1724
            19  O2b O    -3.1103    1.7586
            20  P1b P    -2.3586    0.8172
            21  P1b P    -4.3172    1.2448
            22  O1c O    -3.0655    0.8000
            23  O1c O    -2.3655    0.0931
            24  O3b O    -2.4207    1.6000
            25  O2c O    -4.3172   -0.2138
            26  O1c O    -4.3276    1.9483
            27  O3b O    -5.0379    1.2517
            28  P1b P    -4.3172   -1.7000
            29  O2b O    -3.5345   -1.7000
            30  O1c O    -4.3207   -2.4828
            31  O3b O    -5.0345   -1.7000
            32  C1b C    -2.8621   -1.3035
            33  C1d C    -2.1862   -1.6965
            34  C1c C    -1.5069   -1.3000
            35  C1a C    -2.1862   -2.4759
            36  C1a C    -2.1897   -0.9138
            37  C5a C    -0.8793   -1.6621
            38  O1a O    -1.5138   -0.5172
            39  N1b N    -0.2034   -1.2690
            40  O5a O    -0.8828   -2.4448
            41  C1b C     0.4724   -1.6586
            42  C1b C     1.1448   -1.2655
            43  C5a C     1.8207   -1.6552
            44  N1b N     2.5000   -1.2586
            45  O5a O     1.8172   -2.4379
            46  C1b C     3.1759   -1.6517
            47  C1b C     3.8517   -1.2552
            48  S2a S     4.5276   -1.6483
            49  C5a C     5.2000   -1.2517
            50  C2b C     5.8759   -1.6448
            51  O5a O     5.1966   -0.4690
            52  C2c C     6.5517   -1.2483
            53  C1a C     7.2379   -1.6379
            54  C1a C     6.5448   -0.4586
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 2
            52   52  53 1
            53   52  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C03070
name: --- - 3-Oxo-5beta-cholanate
formula: C24H38O3
kcf:
ATOM        27
            1   C1y C     0.4414   -0.4724
            2   C1y C    -0.2241   -0.8621
            3   C1z C     0.4448    0.2966
            4   C1x C     1.7724   -0.4759
            5   C1y C    -0.8862   -0.4793
            6   C1x C    -0.2172   -1.6276
            7   C1y C     1.1103    0.6793
            8   C1x C    -0.2276    0.6759
            9   C1a C     0.4414    1.0483
            10  C1x C     1.7759    0.2897
            11  C1z C    -1.5448   -0.8655
            12  C1x C    -0.8931    0.2897
            13  C1x C    -0.8793   -2.0035
            14  C1c C     1.1138    1.4310
            15  C1y C    -1.5448   -1.6241
            16  C1x C    -2.2000   -0.4897
            17  C1a C    -1.5517   -0.1138
            18  C1b C     1.7655    1.8035
            19  C1a C     0.4655    1.8069
            20  C1x C    -2.2000   -2.0069
            21  C1x C    -2.8517   -0.8655
            22  C1b C     2.4138    1.4241
            23  C5x C    -2.8517   -1.6241
            24  C6a C     3.0621    1.7966
            25  O5x O    -3.5034   -1.9966
            26  O6a O     3.7103    1.4172
            27  O6a O     3.0621    2.5483
BOND        30
            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 #Up
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1
            19   15  20 1
            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   24  27 2
            27    7  10 1
            28    8  12 1
            29   13  15 1
            30   21  23 1


entry: C03071
name: --- - 3-aci-Nitropropanoate - 3-aci-Nitropropionic acid
formula: C3H5NO4
kcf:
ATOM        8
            1   C6a C    23.9394  -16.5210
            2   C1b C    22.7284  -15.8190
            3   O6a O    25.1503  -15.8190
            4   O6a O    23.9394  -17.9191
            5   C2b C    21.5116  -16.5210
            6   N2b N    20.3006  -15.8190 #+
            7   O0  O    20.3006  -14.4209 #-
            8   O1b O    19.0897  -16.5210
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 2
            6     6   7 1
            7     6   8 1


entry: C03072
name: --- - 3alpha-Hydroxysteroid
formula: C19H32O
kcf:
ATOM        20
            1   C1y C    -0.0724    0.1655
            2   C1y C     0.5897   -0.2172
            3   C1z C    -0.7310   -0.2207
            4   C1x C    -0.0793    0.9483
            5   C1y C     1.2552    0.1724
            6   C1x C     0.5793   -1.0310
            7   C1y C    -0.7310   -0.9793
            8   C1x C    -1.3862    0.1552
            9   C1a C    -0.7276    0.6552
            10  C1x C     0.5862    1.3207
            11  C1z C     1.2586    0.9414
            12  C1x C     1.9828   -0.0621
            13  C1x C    -0.0690   -1.3586
            14  C1x C    -1.3862   -1.3621
            15  C1x C    -2.0379   -0.2207
            16  C1x C     1.9897    1.1759
            17  C1a C     1.2724    1.7000
            18  C1x C     2.4345    0.5483
            19  C1y C    -2.0379   -0.9793
            20  O1a O    -2.6897   -1.3517
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 1 #Down
            20    7  13 1
            21   10  11 1
            22   15  19 1
            23   16  18 1


entry: C03074
name: --- - 4'-O-Methylisoflavone
formula: C16H12O3
comment: generic compound
kcf:
ATOM        19
            1   C8y C    25.4100  -19.6700
            2   C8y C    26.5300  -20.3700
            3   C8y C    24.1500  -20.3700
            4   C8x C    25.4100  -18.2700
            5   C8x C    27.7200  -19.7400
            6   C8x C    26.5300  -21.7700
            7   C8y C    22.9600  -19.6700
            8   O5x O    24.1500  -21.7700
            9   O2x O    24.1500  -17.5700
            10  C8x C    28.9100  -20.3700
            11  C8x C    27.6500  -22.4700
            12  C8y C    22.9600  -18.2700
            13  C8x C    21.7000  -20.3700
            14  C8y C    28.9100  -21.8400
            15  C8x C    21.7000  -17.5700
            16  C8x C    20.5100  -19.6700
            17  O2a O    30.1000  -22.5400
            18  C8x C    20.5100  -18.2700
            19  C1a C    31.2900  -21.8400
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    7  13 1
            13   10  14 2
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 2
            18   17  19 1
            19    9  12 1
            20   11  14 1
            21   16  18 1


entry: C03076
name: --- - 4-Bromophenyl acetate
formula: C8H7BrO2
kcf:
ATOM        11
            1   C8y C    19.0641  -15.1562
            2   C8x C    17.8541  -14.4482
            3   C8x C    20.2808  -14.4611
            4   C1b C    19.0512  -16.5530
            5   C8x C    17.8605  -13.0514
            6   C8x C    20.2871  -13.0643
            7   C6a C    17.8347  -17.2416
            8   C8y C    19.0770  -12.3562
            9   O6a O    16.6246  -16.5401
            10  O6a O    17.8284  -18.7150
            11  X   Br   19.1341  -11.0231
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: C03077
formula: C8H7ClO2
name:
--- 
- 4-Chlorophenylacetate
- 4-Chlorophenylacetic acid
- 4-Chlorophenyl acetate
- 4-Chlorophenyl acetic acid

kcf:
ATOM        11
            1   C8y C     0.0655    0.3379
            2   C8x C     0.0655   -0.4862
            3   C8x C    -0.6483    0.7517
            4   C1b C     0.7793    0.7483
            5   C8x C    -0.6483   -0.9000
            6   C8x C    -1.3655    0.3379
            7   C6a C     1.4931    0.3379
            8   C8y C    -1.3655   -0.4862
            9   O6a O     2.2103    0.7483
            10  O6a O     1.4931   -0.4897
            11  X   Cl   -2.0793   -0.9000
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: C03078
name: --- - 4-Guanidinobutanamide
formula: C5H12N4O
kcf:
ATOM        10
            1   C5a C    21.7053  -15.2048
            2   C1b C    20.5623  -14.5482
            3   N1a N    22.8542  -14.5482
            4   O5a O    21.7053  -16.5300
            5   C1b C    19.4193  -15.2048
            6   C1b C    18.2704  -14.5482
            7   N1b N    16.4952  -15.1561
            8   C2c C    15.2124  -14.4449
            9   N1a N    14.0635  -15.1015
            10  N2a N    15.2124  -13.1195
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2


entry: C03079
name: --- - 4-Hydroxy-L-glutamate - 4-Hydroxy-L-glutamic acid
formula: C5H9NO5
kcf:
ATOM        11
            1   C1c C    19.5289  -15.3674
            2   C6a C    20.8279  -14.9043
            3   C1b C    18.3779  -14.5892
            4   N1a N    19.5226  -16.8527
            5   O6a O    21.9724  -15.7081
            6   O6a O    20.8279  -13.5283
            7   C1c C    17.0660  -15.0586
            8   C6a C    16.1914  -13.9719
            9   O1a O    16.6931  -16.4025
            10  O6a O    14.8282  -14.2033
            11  O6a O    16.6802  -12.6537
BOND        10
            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     7   9 1
            9     8  10 1
            10    8  11 2


entry: C03080
name: --- - 4-Hydroxyhydratropate
formula: C9H10O3
kcf:
ATOM        12
            1   C1c C    17.8224  -12.9833
            2   C8y C    17.8287  -14.3805
            3   C6a C    19.0273  -12.2849
            4   C1a C    16.6175  -12.2912
            5   C8x C    16.6240  -15.0728
            6   C8x C    19.0530  -15.0728
            7   O6a O    20.2386  -12.9770
            8   O6a O    19.0273  -10.8876
            9   C8x C    16.6240  -16.4827
            10  C8x C    19.0530  -16.4827
            11  C8y C    17.8287  -17.2005
            12  O1a O    17.8224  -18.5913
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     6  10 2
            10    9  11 2
            11   11  12 1
            12   10  11 1


entry: C03081
name: --- - 4-Methylumbelliferone - Hymecromone
formula: C10H8O3
kcf:
ATOM        13
            1   C8y C    18.4511  -13.3598
            2   C8y C    18.4511  -14.7743
            3   O7x O    19.6561  -12.6612
            4   C8x C    17.2344  -12.6787
            5   C8y C    19.6735  -15.4729
            6   C8x C    17.2344  -15.4788
            7   C8y C    20.8845  -13.3540
            8   C8y C    16.0350  -13.3598
            9   C8x C    20.8378  -14.7802
            10  C1a C    19.6735  -16.8644
            11  C8x C    16.0350  -14.7743
            12  O7x O    22.0779  -12.6671
            13  O1a O    14.8359  -12.6787
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 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    8  13 1
            13    7   9 1
            14    8  11 1


entry: C03082
name: --- - 4-Phospho-L-aspartate - L-4-Aspartyl phosphate
formula: C4H8NO7P
kcf:
ATOM        13
            1   P1b P    16.6953  -16.5937
            2   O7a O    16.6953  -15.1959
            3   O1c O    15.3612  -16.5937
            4   O1c O    18.0931  -16.5937
            5   O3b O    16.6953  -17.9979
            6   C7a C    16.6953  -13.8184
            7   C1b C    17.8548  -13.0648
            8   O7a O    15.4135  -13.1935
            9   C1c C    19.0915  -13.6960
            10  C6a C    20.3476  -13.0648
            11  N1a N    19.0979  -15.2862
            12  O6a O    21.5391  -13.7991
            13  O6a O    20.3476  -11.6992
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     6   8 2
            8     7   9 1
            9     9  10 1
            10    9  11 1 #Up
            11   10  12 1
            12   10  13 2


entry: C03083
name: --- - 4-Substituted anilide
formula: C7H5NOR2
kcf:
ATOM        11
            1   C8y C    -0.2828    0.1793
            2   C8x C    -0.9690   -0.2172
            3   C8x C     0.4103   -0.2172
            4   N1b N    -0.2724    1.0552
            5   C8x C    -0.9690   -1.0207
            6   C8x C     0.4103   -1.0207
            7   C5a C     0.4897    1.4828
            8   C8y C    -0.2828   -1.4241
            9   O5a O     0.5000    2.3586
            10  R   R     1.2448    1.0379
            11  R   R    -0.2862   -2.2172
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     7  10 1
            10    8  11 1
            11    6   8 1


entry: C03084
name: --- - 4-Substituted aniline
formula: C6H6NR
kcf:
ATOM        8
            1   C8y C    -0.0034    0.8069
            2   C8x C    -0.7069    0.4034
            3   C8x C     0.7103    0.4034
            4   N1a N     0.0069    1.7035
            5   C8x C    -0.7069   -0.4172
            6   C8x C     0.7103   -0.4172
            7   C8y C    -0.0034   -0.8345
            8   R   R    -0.0069   -1.6448
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     7   8 1
            8     6   7 1


entry: C03085
name: --- - 5'-Acylphosphoinosine
formula: C11H12N4O9PR
kcf:
ATOM        26
            1   N4y N    23.1679  -14.5502
            2   C8y C    21.8522  -14.1282
            3   C1y C    22.2803  -16.4640
            4   C8x C    23.9738  -13.4422
            5   C8y C    21.8522  -12.7433
            6   N5x N    20.6498  -14.8271
            7   O2x O    21.1661  -15.6644
            8   C1y C    21.8586  -17.7734
            9   N5x N    23.1743  -12.3216
            10  C8y C    20.6498  -12.0634
            11  C8x C    19.4662  -14.1282
            12  C1y C    20.0643  -16.4640
            13  C1y C    20.4798  -17.7734
            14  O1a O    22.6580  -18.8114
            15  N4x N    19.4662  -12.7433
            16  O5x O    20.6498  -10.7611
            17  C1b C    18.7611  -16.0359
            18  O1a O    19.6678  -18.8114
            19  O2b O    17.7413  -16.9487
            20  P1b P    16.3690  -16.9423
            21  O7a O    15.0028  -16.9423
            22  O1c O    16.3752  -15.5764
            23  O3b O    16.3690  -18.3149
            24  C7a C    14.3167  -15.7589
            25  O7a O    15.0028  -14.5753
            26  R   R    12.9506  -15.7589
BOND        28
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 2
            25   24  26 1
            26    5   9 1
            27   11  15 1
            28   12  13 1


entry: C03086
name: --- - 5'-Acylphosphouridine
formula: C11H12N4O10PR
kcf:
ATOM        27
            1   N4y N    23.1445  -14.5684
            2   C8y C    21.8279  -14.1526
            3   C1y C    22.2563  -16.4835
            4   C8x C    23.9509  -13.4661
            5   C8y C    21.8279  -12.7668
            6   N4x N    20.6248  -14.8519
            7   O2x O    21.1350  -15.6897
            8   C1y C    21.8279  -17.8001
            9   N5x N    23.1445  -12.3384
            10  C8y C    20.6248  -12.0803
            11  C8y C    19.4404  -14.1526
            12  C1y C    20.0389  -16.4835
            13  C1y C    20.4547  -17.8001
            14  O1a O    22.6343  -18.9024
            15  N4x N    19.4404  -12.7668
            16  O5x O    20.6248  -10.7832
            17  O5x O    18.2499  -14.8331
            18  C1b C    18.7349  -16.0551
            19  O1a O    19.6419  -18.9024
            20  O2b O    17.7144  -16.9685
            21  P1b P    16.3410  -16.9685
            22  O7a O    14.9741  -16.9685
            23  O1c O    16.3410  -15.5953
            24  O3b O    16.3410  -18.3356
            25  C7a C    14.2874  -15.7780
            26  O7a O    14.9741  -14.5936
            27  R   R    12.9142  -15.7780
BOND        29
            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 2
            26   25  27 1
            27    5   9 1
            28   11  15 1
            29   12  13 1


entry: C03087
name: --- - 5-Acetamidopentanoate
formula: C7H13NO3
kcf:
ATOM        11
            1   C6a C    22.1770  -15.0968
            2   C1b C    21.0027  -15.7740
            3   O6a O    23.3452  -15.7740
            4   O6a O    22.1770  -13.7485
            5   C1b C    19.8345  -15.0968
            6   C1b C    18.6602  -15.7740
            7   C1b C    17.4920  -15.0968
            8   N1b N    15.8205  -15.8549
            9   C5a C    14.6462  -15.1839
            10  C1a C    13.4781  -15.8549
            11  O5a O    14.6462  -13.8292
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2


entry: C03088
name: --- - 5-Hydroxymethyluracil
formula: C5H6N2O3
kcf:
ATOM        10
            1   C8y C    19.0511  -14.7679
            2   C8y C    17.8351  -14.0705
            3   C8x C    19.0511  -16.1760
            4   C1b C    20.2606  -14.0640
            5   N4x N    16.6257  -14.7679
            6   O5x O    17.8288  -12.7454
            7   N4x N    17.8351  -16.8862
            8   O1a O    21.4638  -14.7616
            9   C8y C    16.6257  -16.1760
            10  O5x O    15.4162  -16.8606
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     9  10 2
            10    7   9 1


entry: C03089
name: --- - 5-Methylthio-D-ribose - S-Methyl-5-thio-D-ribose
formula: C6H12O4S
kcf:
ATOM        11
            1   C1y C    -0.2069    0.2966
            2   C1y C     0.0207   -0.4207
            3   O2x O     0.3966    0.7310
            4   C1b C    -0.9172    0.5310
            5   C1y C     0.7759   -0.4207
            6   O1a O    -0.4207   -1.0276
            7   C1y C     1.0069    0.2966
            8   S2a S    -1.4793    0.0310
            9   O1a O     1.2172   -1.0276
            10  O1a O     1.7931    0.7483
            11  C1a C    -2.1897    0.2655
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 #Down
            9     7  10 1 #Up
            10    8  11 1
            11    5   7 1


entry: C03090
formula: C5H12NO7P
name:
--- 
- 5-Phosphoribosylamine
- 5-Phospho-beta-D-ribosylamine
- 5-Phospho-D-ribosylamine
- 5-Phosphoribosyl-1-amine

kcf:
ATOM        14
            1   P1b P    15.7700  -13.3716
            2   O2b O    17.1564  -13.3779
            3   O1c O    14.3961  -13.3716
            4   O1c O    15.7763  -11.9977
            5   O3b O    15.7636  -14.7517
            6   C1b C    17.4351  -14.7264
            7   C1y C    18.7456  -15.1569
            8   C1y C    19.1633  -16.4737
            9   O2x O    19.8472  -14.3530
            10  C1y C    20.5436  -16.4737
            11  O1a O    18.3467  -17.4417
            12  C1y C    20.9742  -15.1569
            13  O1a O    21.3540  -17.4417
            14  N1a N    22.4681  -14.3781
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1


entry: C03091
name: --- - 5beta-Cholestan-3-one - Coprostan-3-one
formula: C27H46O
kcf:
ATOM        28
            1   C1y C    18.4039  -15.4737
            2   C1y C    17.2065  -16.1746
            3   C1z C    18.4100  -14.0903
            4   C1x C    20.7984  -15.4798
            5   C1y C    16.0156  -15.4861
            6   C1x C    17.2313  -17.5890
            7   C1y C    19.6073  -13.4016
            8   C1x C    17.2004  -13.4079
            9   C1a C    18.4367  -12.6202
            10  C1x C    20.8047  -14.1027
            11  C1z C    14.8369  -16.1809
            12  C1x C    16.0032  -14.1027
            13  C1x C    16.0280  -18.2280
            14  C1c C    19.6136  -12.0493
            15  C1y C    14.8369  -17.5456
            16  C1x C    13.6521  -15.5047
            17  C1a C    14.8263  -14.8284
            18  C1b C    20.7860  -11.3794
            19  C1a C    18.0157  -11.2748
            20  C1x C    13.6521  -18.2343
            21  C1x C    12.4858  -16.1809
            22  C1b C    21.9523  -12.0618
            23  C5x C    12.4858  -17.5456
            24  C1b C    23.1247  -11.3918
            25  O5x O    11.3134  -18.2156
            26  C1c C    24.2909  -12.0681
            27  C1a C    25.4572  -11.3979
            28  C1a C    24.2846  -13.4141
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 1
            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
            29    8  12 1
            30   13  15 1
            31   21  23 1


entry: C03092
name: --- - 6-endo-Hydroxycineole
formula: C10H18O2
kcf:
ATOM        12
            1   C1z C    36.8509  -23.3880
            2   O2x O    38.1808  -23.6726
            3   C1y C    35.0939  -23.7986
            4   C1x C    36.5115  -22.0964
            5   C1a C    37.8929  -22.4032
            6   C1z C    38.1808  -24.8165
            7   C1x C    34.8038  -24.9588
            8   C1x C    35.9423  -22.5287
            9   C1y C    36.6593  -24.4335
            10  C1a C    39.2258  -25.3230
            11  C1a C    38.1808  -26.1462
            12  O1a O    34.1008  -22.7897
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 1 #Down


entry: C03093
name: --- - 7,8-Dihydroxycoumarin - Daphnetin
formula: C9H6O4
kcf:
ATOM        13
            1   C8y C     0.0655    0.1621
            2   C8y C     0.0655   -0.6690
            3   C8y C    -0.6552    0.5828
            4   O7x O     0.7897    0.5828
            5   C8x C    -0.6552   -1.0759
            6   C8x C     0.7862   -1.0931
            7   C8y C    -1.3655    0.1621
            8   O1a O    -0.6586    1.4069
            9   C8y C     1.4310    0.1483
            10  C8x C    -1.3655   -0.6690
            11  C8x C     1.4276   -0.6897
            12  O1a O    -2.0759    0.5759
            13  O7x O     2.2241    0.5793
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 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    9  13 2
            13    7  10 1
            14    9  11 1


entry: C03095
name: --- - N-Aminoacyl-L-histidine
formula: C7H8N3O3R
kcf:
ATOM        14
            1   C8y C    10.9898   -7.0009
            2   C1b C    10.2863   -6.5974
            3   C8x C    10.9898   -7.7388
            4   N5x N    12.2725   -7.0009
            5   C1c C     9.5794   -7.0009
            6   N4x N    11.6277   -8.1078
            7   C8x C    12.2725   -7.7388
            8   C6a C     8.8794   -6.5974
            9   N1b N     9.5794   -7.8147
            10  O6a O     8.1725   -7.0009
            11  O6a O     8.8794   -5.7802
            12  C5a C     8.8650   -8.2272
            13  O5a O     8.1505   -7.8147
            14  R   R     8.8650   -9.0522
BOND        14
            1     1   4 1
            2     2   5 1
            3     3   6 1
            4     4   7 2
            5     5   8 1
            6     5   9 1 #Down
            7     8  10 1
            8     8  11 2
            9     6   7 1
            10    9  12 1
            11    1   2 1
            12   12  13 2
            13    1   3 2
            14   12  14 1


entry: C03096
name: --- - Aromatic hydroxy acid
formula: C7H6O2
kcf:
ATOM        9
            1   C8y C    18.4100  -14.4636
            2   C8x C    17.2099  -15.1530
            3   C8x C    19.6292  -15.1530
            4   C6a C    18.3972  -13.2628
            5   C8x C    17.2099  -16.5573
            6   C8x C    19.6292  -16.5573
            7   O6a O    19.6101  -12.5798
            8   O6a O    17.1971  -12.5544
            9   C8x C    18.4100  -17.2722
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     4   8 2
            8     5   9 2
            9     6   9 1


entry: C03097
name: --- - Aryl beta-D-glucoside
formula: C12H16O6
kcf:
ATOM        18
            1   C1y C    19.5690  -15.4832
            2   C1y C    19.5690  -16.8872
            3   O2x O    18.3452  -14.7811
            4   O2a O    20.7799  -14.7811
            5   C1y C    18.3452  -17.5828
            6   O1a O    20.7799  -17.5828
            7   C1y C    17.1280  -15.4832
            8   C8y C    20.7862  -13.3837
            9   C1y C    17.1280  -16.8872
            10  O1a O    18.3452  -18.9804
            11  C1b C    15.9300  -14.7811
            12  C8x C    21.9971  -12.6816
            13  C8x C    19.5819  -12.6816
            14  O1a O    15.9300  -17.5828
            15  O1a O    14.8609  -15.6829
            16  C8x C    22.0100  -11.2776
            17  C8x C    19.5753  -11.2839
            18  C8x C    20.7928  -10.5820
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   11  15 1
            15   12  16 2
            16   13  17 1
            17   16  18 1
            18    7   9 1
            19   17  18 2


entry: C03098
name: --- - Benzyl isothiocyanate
formula: C8H7NS
kcf:
ATOM        10
            1   C8y C    -0.3172   -0.1690
            2   C8x C    -1.0138   -0.5690
            3   C8x C    -0.3172    0.6310
            4   C1b C     0.3690   -0.5586
            5   C8x C    -1.6965   -0.1690
            6   C8x C    -1.0138    1.0276
            7   N2b N     1.0483   -0.1621
            8   C8x C    -1.6965    0.6310
            9   C0  C     1.9138   -0.6000
            10  S0  S     2.7241   -0.0724
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 1
            7     5   8 1
            8     7   9 2
            9     9  10 2
            10    6   8 2


entry: C03103
name: --- - Cyclobutadipyrimidine - Cyclobutadipyrimidine (in DNA)
formula: C18H34N4O12P2
kcf:
ATOM        36
            1   C1y C    -0.4138    1.3483
            2   C1y C     0.4172    1.3379
            3   C1y C    -0.4138    2.1586
            4   N1y N    -1.1035    0.9483
            5   C1y C     0.4207    2.1759
            6   N1y N     1.1172    0.9345
            7   C1x C    -1.1069    2.5655
            8   C1y C    -1.8241    0.1000
            9   C1x C    -1.8035    1.3483
            10  C1x C     1.1172    2.5724
            11  C1y C     1.8103   -0.0207
            12  C1x C     1.8310    1.3379
            13  N1x N    -1.8035    2.1586
            14  C1x C    -2.0724   -0.6621
            15  O2x O    -2.4759    0.5621
            16  N1x N     1.8276    2.1586
            17  C1x C     2.0586   -0.7828
            18  O2x O     2.4621    0.4448
            19  C1y C    -2.8759   -0.6621
            20  C1y C    -3.1172    0.1000
            21  C1y C     2.8621   -0.7828
            22  C1y C     3.1034   -0.0207
            23  O2b O    -3.3483   -1.3103
            24  C1b C    -3.8724    0.3483
            25  O2b O     3.3517   -1.4483
            26  C1b C     3.8586    0.2310
            27  P1b P    -3.3414   -2.1379
            28  O1a O    -4.0414    1.1345
            29  P1b P     3.3448   -2.2759
            30  O1a O     4.0241    1.0103
            31  O1c O    -2.5379   -2.1345
            32  O1c O    -3.3483   -2.9621
            33  O3b O    -4.1483   -2.1345
            34  O1c O     3.3517   -3.1000
            35  O1c O     2.5414   -2.2724
            36  O3b O     4.1517   -2.2724
BOND        40
            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     8   4 1 #Up
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   11  18 1
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 1 #Down
            23   20  24 1 #Up
            24   21  25 1 #Up
            25   22  26 1 #Down
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   27  31 1
            31   27  32 1
            32   27  33 2
            33   29  34 1
            34   29  35 1
            35   29  36 2
            36    3   5 1
            37    9  13 1
            38   12  16 1
            39   19  20 1
            40   21  22 1


entry: C03104
name: --- - Cytidine 2'-phosphate - 2'-Cytidylic acid - Cytidine 2'-monophosphate
formula: C9H14N3O8P
kcf:
ATOM        21
            1   C1y C     0.0552   -0.3034
            2   C1y C    -0.1655   -1.0069
            3   N4y N     0.5655    0.7379
            4   O2x O    -0.5621    0.1448
            5   C1y C    -0.9276   -1.0069
            6   O2b O     0.2724   -1.6103
            7   C8y C    -0.0828    1.1207
            8   C8x C     1.2241    1.1207
            9   C1y C    -1.1690   -0.2931
            10  O1a O    -1.3621   -1.6172
            11  P1b P     1.0207   -1.6103
            12  N5x N    -0.0828    1.8793
            13  O5x O    -0.7345    0.7483
            14  C8x C     1.2241    1.8793
            15  C1b C    -1.8724   -0.0724
            16  O1c O     1.7655   -1.6035
            17  O1c O     1.0138   -0.7345
            18  O3b O     1.0207   -2.3586
            19  C8y C     0.5655    2.2552
            20  O1a O    -2.3276   -0.6655
            21  N1a N     0.5621    3.0035
BOND        22
            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     3   8 1
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13    8  14 2
            14    9  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 2
            19   15  20 1
            20   19  21 1
            21    5   9 1
            22   14  19 1


entry: C03107
name: --- - D-Glucono-1,4-lactone
formula: C6H10O6
kcf:
ATOM        12
            1   C1y C    17.8006  -14.8956
            2   C1y C    18.2251  -16.2333
            3   O7x O    18.9259  -14.0789
            4   C1c C    16.4757  -14.4584
            5   C1y C    19.6333  -16.2333
            6   O1a O    17.4018  -17.3587
            7   C7x C    20.0643  -14.8956
            8   C1b C    16.1864  -13.0886
            9   O1a O    15.4339  -15.3909
            10  O1a O    20.4565  -17.3652
            11  O7x O    21.3955  -14.4584
            12  O1a O    17.2346  -12.1561
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    8  12 1
            12    5   7 1


entry: C03108
name: --- - D-Glucosylsphingosine
formula: C24H47NO7
kcf:
ATOM        32
            1   C1y C    -3.0345   -0.1414
            2   O2x O    -3.5759    0.1655
            3   C1y C    -3.0345   -0.7655
            4   O2a O    -2.5000    0.1655
            5   C1y C    -4.1138   -0.1414
            6   C1y C    -3.5759   -1.0724
            7   O1a O    -2.5000   -1.0724
            8   C1b C    -1.9621    0.4793
            9   C1y C    -4.1138   -0.7655
            10  C1b C    -4.6448    0.1655
            11  O1a O    -3.5759   -1.6897
            12  C1c C    -1.4276    0.1690
            13  O1a O    -4.6448   -1.0724
            14  O1a O    -5.1172   -0.2345
            15  C1c C    -0.8897    0.4793
            16  N1a N    -1.4276   -0.4517
            17  C2b C    -0.3517    0.1690
            18  O1a O    -0.8897    1.0966
            19  C2b C     0.1828    0.4793
            20  C1b C     0.7207    0.1690
            21  C1b C     1.2552    0.4793
            22  C1b C     1.7931    0.1690
            23  C1b C     2.3276    0.4793
            24  C1b C     2.8655    0.1690
            25  C1b C     3.4034    0.4793
            26  C1b C     3.9379    0.1690
            27  C1b C     4.4759    0.4793
            28  C1b C     5.0103    0.1690
            29  C1b C     5.5483    0.4793
            30  C1b C     6.0828    0.1690
            31  C1b C     6.6207    0.4793
            32  C1a C     7.1586    0.1690
BOND        32
            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    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   15  17 1
            17   15  18 1 #Down
            18   17  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    6   9 1


entry: C03109
name: --- - D-Threose 4-phosphate
formula: C4H9O7P
kcf:
ATOM        12
            1   P1b P    21.4537  -15.1258
            2   O2b O    20.2351  -14.4318
            3   O1c O    22.6723  -14.4318
            4   O1c O    21.1622  -13.7031
            5   O3b O    21.4537  -16.5251
            6   C1b C    19.0224  -15.1258
            7   C1c C    17.8096  -14.4318
            8   C1c C    16.5969  -15.1258
            9   O1a O    17.8096  -13.0967
            10  C4a C    15.3840  -14.4318
            11  O1a O    16.5969  -16.5251
            12  O4a O    14.1654  -15.1258
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Down
            9     8  10 1
            10    8  11 1 #Down
            11   10  12 2


entry: C03110
name: --- - DNA N4-methylcytosine
formula: C15H23N3O9PR(C5H8O5PR)n
kcf:
ATOM        41
            1   C1y C     1.9897   -2.8862
            2   N4y N     2.8069   -2.6138
            3   O2x O     1.3241   -2.4000
            4   C1x C     1.7552   -3.6552
            5   C8y C     3.4241   -3.1621
            6   C8x C     2.9759   -1.8069
            7   C1y C     0.6621   -2.8759
            8   C1y C     0.9172   -3.6552
            9   N5x N     4.2069   -2.9035
            10  O5x O     3.2552   -3.9724
            11  C8x C     3.7586   -1.5483
            12  C1b C    -0.1552   -2.6069
            13  O1a O     0.4103   -4.3483
            14  C8y C     4.3759   -2.0966
            15  O2b O    -0.3276   -1.4379
            16  N1b N     5.1586   -1.8379
            17  P1b P    -1.1897   -1.4379
            18  C1a C     5.7724   -2.3862
            19  O2b O    -1.1862   -0.5793
            20  O1c O    -1.1931   -2.2966
            21  O3b O    -2.0517   -1.4345
            22  C1y C    -0.6828    0.1207
            23  C1y C    -0.9379    0.9000
            24  C1x C     0.1517    0.1207
            25  O2x O    -0.2828    1.3759
            26  C1b C    -1.7586    1.1655
            27  C1y C     0.3862    0.8862
            28  O2b O    -1.9379    2.3345
            29  R   R     1.1724    1.1379
            30  P1b P    -2.7414    2.3310
            31  O2b O    -2.7345    3.1379
            32  O1c O    -2.7448    1.5241
            33  O3b O    -3.5483    2.3345
            34  C1y C    -2.2621    3.7931
            35  C1y C    -2.5138    4.5621
            36  C1x C    -1.4276    3.7931
            37  O2x O    -1.8586    5.0379
            38  C1b C    -3.2828    4.8069
            39  C1y C    -1.1897    4.5517
            40  O1a O    -3.8862    4.2621
            41  R   R    -0.4000    4.7931
BOND        44
            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   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   17  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   26  28 1
            28   27  29 1 #Up
            29   28  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 2
            33   34  31 1 #Down
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Up
            38   36  39 1
            39   38  40 1
            40   39  41 1 #Up
            41    7   8 1
            42   11  14 1
            43   25  27 1
            44   37  39 1


entry: C03112
name: --- - Deacetylcephalosporin C
formula: C14H19N3O7S
kcf:
ATOM        25
            1   N1y N    21.9163  -15.4068
            2   C1y C    21.9163  -14.0378
            3   C2y C    23.0970  -16.1165
            4   C5x C    20.5473  -15.4068
            5   C1y C    20.5473  -14.0378
            6   S2x S    23.0970  -13.3596
            7   C2y C    24.2965  -15.4194
            8   C6a C    23.0844  -17.2756
            9   O5x O    19.5802  -16.3741
            10  N1b N    18.8382  -13.8227
            11  C1x C    24.2965  -14.0378
            12  C1b C    25.4772  -16.1040
            13  O6a O    21.8975  -17.9476
            14  O6a O    24.2651  -17.9664
            15  C5a C    17.2375  -12.7881
            16  O1a O    26.6641  -15.4194
            17  C1b C    16.0570  -13.4727
            18  O5a O    17.2375  -11.5590
            19  C1b C    14.8699  -12.7881
            20  C1b C    13.6894  -13.4727
            21  C1c C    12.5087  -12.7881
            22  C6a C    11.3218  -13.4727
            23  N1a N    12.5087  -11.6290
            24  O6a O    10.1411  -12.7819
            25  O6a O    11.3280  -14.8355
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1 #Down
            23   22  24 1
            24   22  25 2
            25    4   5 1
            26    7  11 1


entry: C03113
name: --- - Diisopropyl phosphate
formula: C6H15O4P
kcf:
ATOM        11
            1   P1b P    19.4391  -13.7409
            2   O2b O    18.0411  -13.7409
            3   O2b O    19.4391  -15.1389
            4   O1c O    20.8435  -13.7409
            5   O3b O    19.4391  -12.3365
            6   C1c C    16.6367  -13.7409
            7   C1c C    19.4391  -16.5369
            8   C1a C    15.9408  -12.5299
            9   C1a C    15.9408  -14.9521
            10  C1a C    18.2279  -17.2327
            11  C1a C    20.6567  -17.2327
BOND        10
            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     6   9 1
            9     7  10 1
            10    7  11 1


entry: C03114
name: --- - Dimethylbenzimidazole - 5,6-Dimethylbenzimidazole
formula: C9H10N2
kcf:
ATOM        11
            1   C8y C    18.9917  -15.4512
            2   C8y C    18.9917  -14.1281
            3   C8x C    17.8490  -16.1068
            4   N4x N    20.1404  -16.1188
            5   C8x C    17.8490  -13.4606
            6   N5x N    21.2831  -14.1281
            7   C8y C    16.7123  -15.4512
            8   C8x C    21.2831  -15.4512
            9   C8y C    16.7123  -14.1281
            10  C1a C    15.5816  -16.1068
            11  C1a C    15.5757  -13.4786
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    9  11 1
            11    6   8 2
            12    7   9 1


entry: C03115
name: --- - Farnesyl triphosphate
formula: C15H29O10P3
kcf:
ATOM        28
            1   P1b P    22.9229  -15.3683
            2   O2c O    24.2949  -15.3683
            3   O2b O    21.5313  -15.3747
            4   O1c O    22.9229  -13.9704
            5   O3b O    22.9164  -16.7726
            6   P1b P    25.6929  -15.3683
            7   C1b C    20.3202  -14.6145
            8   O2c O    27.0972  -15.3683
            9   O1c O    25.6929  -13.9704
            10  O3b O    25.6865  -16.7726
            11  C2b C    19.0834  -15.2716
            12  P1b P    28.4951  -15.4318
            13  C2c C    17.8981  -14.5308
            14  O1c O    29.8231  -15.4318
            15  O1c O    28.4888  -14.0338
            16  O3b O    28.5017  -16.8297
            17  C1b C    16.7311  -15.1879
            18  C1a C    17.9109  -13.1771
            19  C1b C    15.5394  -14.4471
            20  C2b C    14.3025  -15.1805
            21  C2c C    13.1171  -14.4398
            22  C1b C    11.8804  -15.0968
            23  C1a C    13.1108  -13.0611
            24  C1b C    10.6950  -14.3559
            25  C2b C     9.4581  -15.0831
            26  C2c C     8.2664  -14.4122
            27  C1a C     7.0294  -15.0692
            28  C1a C     8.2479  -13.0842
BOND        27
            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     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   26  28 1


entry: C03117
name: --- - GDP-6-deoxy-D-mannose - GDP-D-rhamnose
formula: C16H25N5O15P2
kcf:
ATOM        38
            1   N4y N     3.5310    1.1035
            2   C8y C     2.8103    1.3310
            3   C1y C     3.1931   -0.1483
            4   C8x C     3.9724    1.7069
            5   C8y C     2.8103    2.0897
            6   N5x N     2.1517    0.9483
            7   O2x O     2.5724    0.3000
            8   C1y C     2.9655   -0.8517
            9   N5x N     3.5345    2.3207
            10  C8y C     2.1517    2.4655
            11  C8y C     1.5035    1.3310
            12  C1y C     1.9724   -0.1345
            13  C1y C     2.2138   -0.8517
            14  O1a O     3.4103   -1.4552
            15  N4x N     1.5035    2.0897
            16  O5x O     2.1517    3.2138
            17  N1a N     0.8517    0.9586
            18  C1b C     1.2552    0.0931
            19  O1a O     1.7828   -1.4621
            20  O2b O     0.6034   -0.2759
            21  P1b P    -0.1448   -0.2759
            22  O2c O    -0.8966   -0.2759
            23  O1c O    -0.1552   -1.0241
            24  O3b O    -0.1414    0.4724
            25  P1b P    -1.6448   -0.2759
            26  O2b O    -2.3966   -0.2793
            27  O1c O    -1.6552   -1.0552
            28  O3b O    -1.6414    0.4724
            29  C1y C    -3.0448   -0.6517
            30  C1y C    -3.0448   -1.4000
            31  O2x O    -3.7000   -0.2793
            32  C1y C    -3.7000   -1.7759
            33  O1a O    -2.3966   -1.7759
            34  C1y C    -4.3517   -0.6517
            35  C1y C    -4.3517   -1.4000
            36  O1a O    -3.6966   -2.5276
            37  C1a C    -4.9931   -0.2793
            38  O1a O    -4.9931   -1.7759
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Up
            36   34  37 1 #Up
            37   35  38 1 #Down
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   34  35 1


