# compounds

entry: C03120
name: --- - Glycerophosphodiester
formula: C3H8O6PR
kcf:
ATOM        11
            1   P1b P     5.2746   -5.0944
            2   O2b O     5.2746   -5.8509
            3   O2b O     5.2711   -4.3310
            4   O1c O     4.5223   -5.0772
            5   O3b O     6.0387   -5.0909
            6   C1b C     4.4353   -6.2294
            7   C1c C     3.5961   -5.8170
            8   C1b C     2.7948   -6.1915
            9   O1a O     3.5486   -5.0427
            10  O1a O     1.9522   -5.7515
            11  R   R     5.9317   -3.9462
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    3  11 1


entry: C03121
name: --- - Glycoprotein inositol
formula: C34H56N4O24
kcf:
ATOM        62
            1   C1y C    -1.5552    1.0172
            2   C1y C    -2.0310    0.5276
            3   O2a O    -0.9103    0.8517
            4   O2x O    -1.7379    1.6690
            5   C1y C    -2.6828    0.7034
            6   N1b N    -1.8517   -0.1172
            7   C1y C    -0.2621    0.6862
            8   C1y C    -2.3966    1.8345
            9   C1y C    -2.8655    1.3552
            10  O1a O    -3.1517    0.2241
            11  C5a C    -2.3207   -0.5966
            12  C1y C     0.2069    1.1655
            13  C1y C    -0.0793    0.0345
            14  C1b C    -2.5793    2.4793
            15  O2a O    -3.5138    1.5207
            16  C1a C    -2.1448   -1.2414
            17  O5a O    -2.9724   -0.4276
            18  O2x O     0.8621    1.0000
            19  C1b C     0.0241    1.8103
            20  C1y C     0.5724   -0.1414
            21  O1a O    -0.5517   -0.4414
            22  O1a O    -2.1103    2.9586
            23  C1y C    -4.1586    1.6862
            24  C1y C     1.0448    0.3483
            25  O1a O     0.4931    2.2897
            26  N1b N     0.7517   -0.7862
            27  O2x O    -4.3414    2.3379
            28  C1y C    -4.6345    1.1966
            29  N1b N     1.6965    0.1828
            30  C5a C     0.2793   -1.2621
            31  C1y C    -5.0000    2.5035
            32  C1y C    -5.2862    1.3690
            33  O1a O    -4.4552    0.5517
            34  C5a C     1.8759   -0.4621
            35  C1a C     0.4586   -1.9103
            36  O5a O    -0.3690   -1.0966
            37  C1y C    -5.4655    2.0241
            38  C1b C    -5.1793    3.1483
            39  O1a O    -5.7552    0.8931
            40  C1b C     2.5276   -0.6276
            41  O5a O     1.4103   -0.9414
            42  O1a O    -6.1172    2.1897
            43  O1a O    -4.7138    3.6276
            44  C1c C     2.7069   -1.2724
            45  C7a C     3.3586   -1.4379
            46  N1b N     2.2414   -1.7517
            47  O7a O     3.8276   -0.9586
            48  O7a O     3.5172   -1.9103
            49  C5a C     2.4207   -2.3966
            50  C1y C     4.4069   -1.2966
            51  C1a C     2.8759   -2.7414
            52  O5a O     1.9552   -2.8759
            53  C1y C     4.9966   -0.9586
            54  C1y C     4.4034   -1.9724
            55  C1y C     5.5759   -1.3035
            56  O1a O     5.0034   -0.2862
            57  C1y C     4.9897   -2.3138
            58  O1a O     3.8379   -2.3931
            59  C1y C     5.5724   -1.9828
            60  O1a O     6.1586   -0.9759
            61  O1a O     4.9862   -2.9828
            62  O1a O     6.1483   -2.3207
BOND        65
            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     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   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1
            24   19  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1
            37   31  38 1 #Up
            38   32  39 1 #Up
            39   34  40 1
            40   34  41 2
            41   37  42 1 #Down
            42   38  43 1
            43   40  44 1
            44   44  45 1
            45   44  46 1 #Up
            46   45  47 1
            47   45  48 2
            48   46  49 1
            49   47  50 1
            50   49  51 1
            51   49  52 2
            52   50  53 1
            53   50  54 1
            54   53  55 1
            55   53  56 1
            56   54  57 1
            57   54  58 1
            58   55  59 1
            59   55  60 1
            60   57  61 1
            61   59  62 1
            62    8   9 1
            63   20  24 1
            64   32  37 1
            65   57  59 1


entry: C03122
name: --- - Haloaromatic compound
formula: C6H5X
kcf:
ATOM        7
            1   C8y C    18.4037  -14.0466
            2   C8x C    17.2022  -14.7433
            3   C8x C    19.6243  -14.7433
            4   Z   X    18.4037  -12.6598
            5   C8x C    17.2022  -16.1492
            6   C8x C    19.6243  -16.1492
            7   C8x C    18.4037  -16.8586
BOND        7
            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     6   7 1


entry: C03124
name: --- - L-Aspartylhydroxamate
formula: C4H8N2O4
kcf:
ATOM        10
            1   C1c C    18.7279  -14.9481
            2   C5a C    19.8968  -14.3667
            3   C1b C    17.5770  -14.3606
            4   N1a N    18.7339  -16.4328
            5   N1b N    21.3871  -15.1682
            6   O5a O    19.8968  -13.0899
            7   C6a C    16.4980  -15.0620
            8   O1b O    21.7611  -16.4485
            9   O6a O    16.4921  -16.4167
            10  O6a O    15.3052  -14.4805
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     7  10 2


entry: C03125
name: --- - L-Cysteinyl-tRNA(Cys)
formula: C18H26N6O11PSR(C5H8O6PR)n
kcf:
ATOM        51
            1   C1c C     6.5372  -20.8824
            2   C7a C     5.8613  -20.4410
            3   C1b C     7.2613  -20.4789
            4   N1a N     6.5613  -21.7134
            5   O7a O     5.1372  -20.8444
            6   S1a S     7.9751  -20.9030
            7   O7a O     5.8583  -19.6125
            8   N4y N     6.3872  -17.9759
            9   C8y C     7.0217  -18.4139
            10  C8x C     6.6734  -17.1483
            11  C8y C     7.7527  -17.8759
            12  N5x N     7.1010  -19.2552
            13  N5x N     7.5321  -17.1518
            14  C8y C     8.4976  -18.2035
            15  C8x C     7.8872  -19.6035
            16  N5x N     8.5941  -19.0863
            17  N1a N     9.1527  -17.7139
            18  C1y C     1.8527  -15.5621
            19  C1y C     1.6010  -14.8034
            20  C1y C     2.6630  -15.5621
            21  O2b O     1.2837  -16.6000
            22  O2x O     2.2424  -14.3345
            23  C1b C     1.2148  -13.9931
            24  C1y C     2.8975  -14.8138
            25  O1a O     3.1389  -16.2034
            26  P1b P     1.2837  -17.4034
            27  O2b O     0.4182  -13.9931
            28  R   R     3.6630  -14.5724
            29  O2b O     2.8803  -17.4103
            30  O1c O     1.2837  -18.1966
            31  O3b O     0.4906  -17.4034
            32  P1b P    -0.9094  -13.9931
            33  C1b C     3.7768  -17.4103
            34  O2b O    -0.9094  -13.1966
            35  O1c O    -0.9094  -14.7931
            36  O3b O    -1.7059  -13.9931
            37  C1y C     4.3217  -18.2103
            38  C1y C    -0.9094  -12.4000
            39  C1y C     4.5699  -18.9690
            40  O2x O     4.9630  -17.7448
            41  C1y C    -1.1576  -11.6379
            42  C1y C    -0.0956  -12.4000
            43  C1y C     5.3872  -18.9690
            44  O1a O     4.1259  -19.6643
            45  C1y C     5.6148  -18.2207
            46  O2x O    -0.5163  -11.1776
            47  C1b C    -1.5370  -10.8776
            48  C1y C     0.1389  -11.6483
            49  O1a O     0.3803  -13.0414
            50  O1a O    -2.3301  -10.8776
            51  R   R     0.9044  -11.4103
BOND        55
            1    11  13 1
            2    15  16 1
            3     2   5 2
            4     2   7 1
            5     3   6 1
            6     1   2 1
            7     1   3 1
            8     1   4 1 #Down
            9     8   9 1
            10    8  10 1
            11    9  11 2
            12    9  12 1
            13   10  13 2
            14   11  14 1
            15   12  15 2
            16   14  16 2
            17   14  17 1
            18   18  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   24  28 1 #Up
            28   26  29 1
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   32  34 1
            34   32  35 1
            35   32  36 2
            36   37  33 1 #Up
            37   38  34 1 #Down
            38   37  39 1
            39   37  40 1
            40   38  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 1 #Down
            44   40  45 1
            45   41  46 1
            46   41  47 1 #Up
            47   42  48 1
            48   42  49 1 #Down
            49   43   7 1 #Down
            50   45   8 1 #Up
            51   47  50 1
            52   48  51 1 #Up
            53   22  24 1
            54   43  45 1
            55   46  48 1


entry: C03126
name: --- - L-Iduronate 2-sulfate
formula: C6H10O10S
kcf:
ATOM        17
            1   C1y C    18.8670  -15.4672
            2   C1y C    17.6410  -16.1798
            3   C1y C    18.8670  -14.0550
            4   O2a O    20.0738  -16.1606
            5   C1y C    16.4342  -15.4672
            6   O1a O    17.6345  -17.5790
            7   O2x O    17.6410  -13.3555
            8   O1a O    20.0738  -13.3555
            9   S4a S    21.4666  -16.1606
            10  C1y C    16.4342  -14.0550
            11  O1a O    15.2910  -16.1606
            12  O1d O    21.4603  -14.7611
            13  O3c O    22.8596  -16.1606
            14  O3c O    21.4603  -17.5534
            15  C6a C    15.2210  -13.3555
            16  O6a O    15.2210  -11.9625
            17  O6a O    14.0142  -14.0550
BOND        17
            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
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13    9  14 2
            14   10  15 1 #Down
            15   15  16 1
            16   15  17 2
            17    7  10 1


entry: C03127
name: --- - L-Isoleucyl-tRNA(Ile)
formula: C21H32N6O11PR(C5H8O6PR)n
kcf:
ATOM        53
            1   C1c C    14.4483  -13.3529
            2   C1c C    15.1483  -12.9226
            3   C7a C    13.7249  -12.9674
            4   N1a N    14.4759  -14.1729
            5   C1b C    15.8676  -13.3081
            6   C1a C    15.1242  -12.1026
            7   O7a O    13.0463  -13.4363
            8   O7a O    13.6970  -12.1474
            9   C1a C    16.5669  -12.8777
            10  N4y N    14.2164  -10.1634
            11  C8y C    14.8467  -10.5972
            12  C8x C    14.5026   -9.3400
            13  C8y C    15.5777  -10.0634
            14  N5x N    14.9260  -11.4344
            15  N5x N    15.3571   -9.3435
            16  C8y C    16.3185  -10.3868
            17  C8x C    15.7081  -11.7827
            18  N5x N    16.4150  -11.2655
            19  N1a N    16.9694   -9.8972
            20  C1y C     9.7236   -7.8746
            21  C1y C     9.4719   -7.1201
            22  C1y C    10.5297   -7.8746
            23  O2b O     9.1546   -8.9083
            24  O2x O    10.1133   -6.6512
            25  C1b C     9.0857   -6.3139
            26  C1y C    10.7600   -7.1305
            27  O1a O    11.0056   -8.5159
            28  P1b P     9.1546   -9.7076
            29  O2b O     8.2932   -6.3139
            30  R   R    11.5214   -6.8932
            31  O2b O    10.7428   -9.7145
            32  O1c O     9.1546  -10.4966
            33  O3b O     8.3656   -9.7076
            34  P1b P     6.9740   -6.3139
            35  C1b C    11.6352   -9.7145
            36  O2b O     6.9740   -5.5216
            37  O1c O     6.9740   -7.1098
            38  O3b O     6.1816   -6.3139
            39  C1y C    12.1801  -10.5103
            40  C1y C     6.9740   -4.7292
            41  C1y C    12.4241  -11.2648
            42  O2x O    12.8172  -10.0448
            43  C1y C     6.7258   -3.9712
            44  C1y C     7.7836   -4.7292
            45  C1y C    13.2372  -11.2648
            46  O1a O    11.9842  -11.9560
            47  C1y C    13.4690  -10.5207
            48  O2x O     7.3629   -3.5151
            49  C1b C     6.3505   -3.2151
            50  C1y C     8.0181   -3.9816
            51  O1a O     8.2553   -5.3664
            52  O1a O     5.5616   -3.2151
            53  R   R     8.7794   -3.7436
BOND        57
            1    13  16 1
            2    14  17 2
            3    16  18 2
            4    16  19 1
            5    13  15 1
            6    17  18 1
            7     1   2 1
            8     1   3 1
            9     1   4 1 #Down
            10    2   5 1
            11    2   6 1 #Up
            12    3   7 2
            13    3   8 1
            14    5   9 1
            15   10  11 1
            16   10  12 1
            17   11  13 2
            18   11  14 1
            19   12  15 2
            20   20  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   25  29 1
            29   26  30 1 #Up
            30   28  31 1
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   31  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 2
            38   39  35 1 #Up
            39   40  36 1 #Down
            40   39  41 1
            41   39  42 1
            42   40  43 1
            43   40  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   8 1 #Down
            52   47  10 1 #Up
            53   49  52 1
            54   50  53 1 #Up
            55   24  26 1
            56   45  47 1
            57   48  50 1


entry: C03129
name: --- - Long-chain acid anion
formula: C3H4O2R(C2H4)n
kcf:
ATOM        8
            1   C1b C     0.7828   -0.2448
            2   C1b C    -0.0379    0.1207
            3   C6a C     1.4138    0.1207
            4   C1b C    -0.6690   -0.2448
            5   O6a O     1.4138    0.8414
            6   O0  O     2.0448   -0.2448 #-
            7   C1b C    -1.4414    0.1138
            8   R   R    -2.0724   -0.2448
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     3   6 1
            6     4   7 1
            7     7   8 1


entry: C03130
name: --- - Lower primary alcohol
formula: HOR
kcf:
ATOM        2
            1   O1a O    19.0397  -14.4643
            2   R   R    17.5703  -15.2857
BOND        1
            1     1   2 1


entry: C03134
name: --- - N,N-Dimethylformamide - N,N-Dimethylmethanamide - DMF
formula: C3H7NO
kcf:
ATOM        5
            1   N1c N    18.3863  -14.6684
            2   C4a C    19.5188  -15.3156
            3   C1a C    17.2597  -15.3156
            4   C1a C    18.4163  -12.9786
            5   O4a O    19.5188  -16.6219
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2


entry: C03135
name: --- - N-Acetyl-D-amino acid
formula: C4H6NO3R
kcf:
ATOM        9
            1   C1c C    20.1295  -15.4388
            2   N1b N    18.8155  -16.1600
            3   C6a C    20.1295  -14.0686
            4   R   R    21.3954  -16.1941
            5   C5a C    17.2056  -15.4628
            6   O6a O    21.3736  -13.3474
            7   O6a O    18.8855  -13.3474
            8   C1a C    16.0156  -16.1540
            9   O5a O    17.2056  -14.1506
BOND        8
            1     1   2 1 #Up
            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: C03136
name: --- - N-Acetyl-D-hexosamine
formula: C8H15NO6
kcf:
ATOM        15
            1   C1y C     0.3621   -0.0483
            2   C1y C    -0.3310   -0.4586
            3   C1y C     0.3621    0.7552
            4   N1b N     1.0793   -0.4586
            5   C1y C    -1.0172   -0.0483
            6   O1a O    -0.3345   -1.2483
            7   O2x O    -0.3310    1.1517
            8   O1a O     1.0552    1.1517
            9   C5a C     1.7586   -0.8552
            10  C1y C    -1.0172    0.7552
            11  O1a O    -1.7069   -0.4414
            12  C1a C     1.7759   -1.6965
            13  O5a O     2.4483   -0.4586
            14  C1b C    -1.7069    1.1517
            15  O1a O    -2.3931    0.7552
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     4   9 1
            9     5  10 1
            10    5  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1


entry: C03137
name: --- - N-Acetyl-D-tryptophan
formula: C13H14N2O3
kcf:
ATOM        18
            1   C8y C    16.8429  -13.9269
            2   C8y C    18.2150  -14.2375
            3   C8y C    16.1438  -15.0931
            4   C8x C    16.1697  -12.6840
            5   C1b C    19.2702  -13.3378
            6   C8x C    18.2346  -15.6099
            7   N4x N    17.0176  -16.1858
            8   C8x C    14.7196  -15.1372
            9   C8x C    14.7455  -12.6710
            10  C1c C    20.4806  -14.0305
            11  C8x C    14.0142  -13.9010
            12  N1b N    20.4806  -15.4415
            13  C6a C    21.6910  -13.3378
            14  C5a C    21.7039  -16.1471
            15  O6a O    22.9079  -14.0498
            16  O6a O    21.6910  -11.9656
            17  C1a C    21.7039  -17.5516
            18  O5a O    22.9209  -15.4415
BOND        19
            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 #Down
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18    6   7 1
            19    9  11 1


entry: C03139
name: --- - N-Amidino-L-aspartate - N-Amidino-L-aspartic acid - Guanidinosuccinic acid
formula: C5H9N3O4
kcf:
ATOM        12
            1   C1c C    19.0271  -13.9173
            2   C1b C    17.7853  -13.2868
            3   N1b N    19.5871  -15.4536
            4   C6a C    20.2754  -13.2868
            5   C6a C    16.6272  -14.0396
            6   C2c C    20.8226  -16.3543
            7   O6a O    21.4723  -14.0203
            8   O6a O    20.2754  -11.9927
            9   O6a O    16.6272  -15.4857
            10  O6a O    15.3467  -13.4091
            11  N1a N    20.7589  -17.7571
            12  N2a N    22.0323  -15.6531
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2


entry: C03140
name: --- - N-Amidino-L-glutamate
formula: C6H11N3O4
kcf:
ATOM        13
            1   C1c C    19.5391  -14.2233
            2   C1b C    18.4107  -13.4604
            3   N1b N    19.5896  -15.7755
            4   C6a C    20.8254  -13.7693
            5   C1b C    17.1309  -13.9206
            6   C2c C    18.4233  -16.5004
            7   O6a O    21.9412  -14.5574
            8   O6a O    20.8254  -12.4202
            9   C6a C    16.2734  -12.8678
            10  N1a N    17.2128  -15.8512
            11  N2a N    18.4107  -18.2154
            12  O6a O    14.9243  -13.1647
            13  O6a O    16.7400  -11.5501
BOND        12
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2


entry: C03141
name: --- - N-Benzoylanthranilate
formula: C14H11NO3
kcf:
ATOM        18
            1   C8y C    16.3539  -15.1379
            2   C8y C    15.1526  -14.4522
            3   N1b N    17.5364  -14.4460
            4   C8x C    16.3539  -16.5216
            5   C8x C    13.9701  -15.1379
            6   C6a C    15.1462  -13.0811
            7   C5a C    19.2527  -15.1450
            8   C8x C    15.1526  -17.2198
            9   C8x C    13.9701  -16.5216
            10  O6a O    16.3349  -12.4019
            11  O6a O    13.9575  -12.4081
            12  C8y C    20.3524  -14.3705
            13  O5a O    19.2589  -16.5161
            14  C8x C    21.6239  -15.0310
            15  C8x C    20.3974  -13.0120
            16  C8x C    22.7300  -14.3328
            17  C8x C    21.5610  -12.2950
            18  C8x C    22.7623  -13.0253
BOND        19
            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     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   12  14 1
            14   12  15 2
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18    8   9 2
            19   17  18 2


entry: C03142
name: --- - N-D-Glucosylarylamine
formula: C12H17NO5
kcf:
ATOM        18
            1   C1y C    17.9646  -13.3881
            2   C1y C    17.9646  -14.7559
            3   O2x O    16.7724  -12.7105
            4   N1b N    19.1566  -12.7105
            5   C1y C    16.7724  -15.4398
            6   O1a O    19.1504  -15.4398
            7   C1y C    15.5928  -13.3881
            8   C8y C    20.9178  -13.4894
            9   C1y C    15.5928  -14.7559
            10  O1a O    16.7724  -16.8012
            11  C1b C    14.4257  -12.7105
            12  C8x C    20.9178  -14.8572
            13  C8x C    22.0972  -12.8182
            14  O1a O    14.4257  -15.4398
            15  O1a O    13.3780  -13.5888
            16  C8x C    22.0911  -15.5537
            17  C8x C    23.2832  -13.4958
            18  C8x C    23.2769  -14.8635
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: C03145
name: --- - N-Formyl-L-methionine
formula: C6H11NO3S
kcf:
ATOM        11
            1   C1c C    19.5333  -14.5411
            2   C1b C    18.3853  -13.7736
            3   N1b N    19.5522  -16.1963
            4   C6a C    20.8395  -14.0844
            5   C1b C    17.0791  -14.2430
            6   C4a C    18.3664  -16.8938
            7   O6a O    21.9619  -14.8835
            8   O6a O    20.8395  -12.7272
            9   S2a S    16.2103  -13.1712
            10  O4a O    17.1615  -16.2217
            11  C1a C    14.8976  -13.6342
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    9  11 1


entry: C03146
name: --- - N-Glycolyl-D-glucosamine
formula: C8H15NO7
kcf:
ATOM        16
            1   C1y C    18.0646  -14.8160
            2   C1y C    16.8700  -15.5014
            3   C1y C    18.0646  -13.4455
            4   N1b N    19.2466  -15.5014
            5   C1y C    15.6817  -14.8160
            6   O1a O    16.8700  -16.8658
            7   O2x O    16.8700  -12.7603
            8   O1a O    19.2466  -12.7603
            9   C5a C    21.0260  -14.8979
            10  C1y C    15.6817  -13.4455
            11  O1a O    14.5123  -15.5014
            12  C1b C    22.2078  -15.5769
            13  O5a O    21.0196  -13.5971
            14  C1b C    14.5123  -12.7603
            15  O1a O    23.3899  -14.8915
            16  O1a O    13.4624  -13.6467
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   12  15 1
            15   14  16 1
            16    7  10 1


entry: C03147
name: --- - N-Malonylanthranilate
formula: C10H9NO5
kcf:
ATOM        16
            1   C8y C    15.7523  -14.4587
            2   C8y C    16.9513  -15.1428
            3   C8x C    14.5720  -15.1428
            4   C6a C    15.7523  -13.0964
            5   N1b N    18.6965  -14.5151
            6   C8x C    16.9513  -16.5239
            7   C8x C    14.5720  -16.5239
            8   O6a O    16.9325  -12.4120
            9   O6a O    14.5658  -12.4184
            10  C5a C    19.8767  -15.1995
            11  C8x C    15.7523  -17.2208
            12  C1b C    21.0570  -14.5151
            13  O5a O    19.8767  -16.5680
            14  C6a C    21.0570  -13.1528
            15  O6a O    22.2373  -12.4686
            16  O6a O    19.8767  -12.4686
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   10  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 2
            16    7  11 2


entry: C03148
name: --- - N-Methyl-L-amino acid
formula: C3H6NO2R
kcf:
ATOM        7
            1   C1c C    19.4379  -15.3572
            2   C6a C    19.4379  -14.1699
            3   N1b N    18.1308  -16.0489
            4   R   R    20.5304  -15.9509
            5   O6a O    20.4672  -13.4431
            6   O6a O    18.4086  -13.4431
            7   C1a C    16.7480  -15.2162
BOND        6
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C03149
name: --- - N-Phosphotaurocyamine - Taurocyamine phosphate - N(omega)-Phosphotaurocyamine
formula: C3H10N3O6PS
kcf:
ATOM        14
            1   N1b N    15.7150  -14.3855
            2   P1b P    15.7789  -13.0287
            3   C2c C    15.7150  -15.7362
            4   O1c O    14.4282  -13.0287
            5   O1c O    17.1357  -13.0287
            6   O3b O    15.7789  -11.6780
            7   N1b N    16.8852  -16.4145
            8   N2a N    14.5450  -16.4145
            9   C1b C    18.5781  -15.6429
            10  C1b C    19.7732  -16.4707
            11  S4a S    21.1239  -16.4582
            12  O1d O    22.4807  -16.4582
            13  O3c O    21.1176  -15.1075
            14  O3c O    21.1239  -17.8150
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   11  14 2


entry: C03150
name: --- - N-Ribosylnicotinamide - 1-(beta-D-Ribofuranosyl)nicotinamide
formula: C11H15N2O5
kcf:
ATOM        18
            1   C1y C    -0.1448   -0.9069
            2   N5y N     0.5517    0.1172 #+
            3   O2x O    -0.7552   -0.4690
            4   C1y C    -0.3759   -1.6241
            5   C8x C     1.2103    0.5000
            6   C8x C    -0.0966    0.5000
            7   C1y C    -1.3586   -0.9069
            8   C1y C    -1.1310   -1.6241
            9   O1a O     0.0655   -2.2310
            10  C8y C     1.2103    1.2586
            11  C8x C    -0.0966    1.2586
            12  C1b C    -2.0690   -0.6724
            13  O1a O    -1.5724   -2.2276
            14  C8x C     0.5517    1.6345
            15  C5a C     1.8586    1.6379
            16  O1a O    -2.2241    0.0621
            17  N1a N     2.5103    1.2621
            18  O5a O     1.8724    2.4241
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18    7   8 1
            19   11  14 2


entry: C03151
name: --- - N2-Acylated Arg-CH2Cl
formula: C8H14ClN4O2R
kcf:
ATOM        16
            1   C1c C    20.8355  -14.8438
            2   C1b C    19.7297  -14.1046
            3   C5a C    22.0756  -14.4039
            4   N1b N    20.8293  -16.3255
            5   C1b C    18.4836  -14.5506
            6   C1b C    23.1630  -15.1737
            7   O5a O    22.0756  -13.0905
            8   C5a C    19.6748  -16.9791
            9   C1b C    17.6467  -13.5304
            10  X   Cl   23.1568  -16.7070
            11  O5a O    19.6748  -18.3107
            12  R   R    18.5263  -16.3071
            13  N1b N    16.0368  -13.5366
            14  C2c C    15.2493  -12.2997
            15  N1a N    13.6364  -12.2997
            16  N2a N    15.9456  -11.1269
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     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: C03152
name: --- - N2-Acylated Lys-CH2Cl
formula: C8H14ClN2O2R
kcf:
ATOM        14
            1   C1c C     0.6276    0.1172
            2   C5a C     1.3310    0.3655
            3   N1b N     0.6241   -0.6586
            4   C1b C     0.0138    0.5414
            5   C1b C     1.9448   -0.0655
            6   O5a O     1.3310    1.1069
            7   C5a C    -0.3621   -1.1069
            8   C1b C    -0.6966    0.2828
            9   X   Cl    1.9448   -0.6586
            10  O5a O    -1.0069   -0.7241
            11  R   R    -0.3621   -1.8552
            12  C1b C    -1.1759    0.8621
            13  C1b C    -1.8655    0.6138
            14  N1a N    -2.3414    1.1828
BOND        13
            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     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1


entry: C03153
name: --- - N5-Methyl-L-glutamine
formula: C6H12N2O3
kcf:
ATOM        11
            1   C1b C    19.1316  -14.7301
            2   C1b C    17.9009  -15.1766
            3   C1c C    20.2117  -15.5302
            4   C5a C    17.0683  -14.1510
            5   C6a C    21.4485  -15.0319
            6   N1a N    20.3335  -16.8671
            7   N1b N    15.4152  -14.8279
            8   O5a O    17.5269  -12.8961
            9   O6a O    22.5863  -15.7920
            10  O6a O    21.4485  -13.7165
            11  C1a C    14.2629  -13.5283
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1


entry: C03154
name: --- - N6'-Acetylkanamycin-B
formula: C20H39N5O11
kcf:
ATOM        36
            1   O2a O    20.3000  -14.9800
            2   C1y C    21.5600  -14.2800
            3   O2x O    22.7500  -14.9800
            4   C1y C    23.9400  -14.2800
            5   C1y C    23.9400  -12.8800
            6   C1y C    22.7500  -12.1800
            7   C1y C    21.5600  -12.8800
            8   C1b C    25.2000  -14.9800
            9   N1b N    25.2000  -16.3800
            10  N1a N    20.3000  -12.1800
            11  C1y C    20.3700  -16.3800
            12  C1y C    21.5600  -17.0800
            13  C1x C    21.5600  -18.4800
            14  C1y C    20.3700  -19.1800
            15  C1y C    19.1800  -18.4800
            16  C1y C    19.1800  -17.0800
            17  N1a N    22.7500  -16.3800
            18  N1a N    20.3700  -20.5800
            19  O1a O    17.9200  -16.4500
            20  O2a O    17.9900  -19.2500
            21  C1y C    16.7300  -19.9500
            22  C1y C    16.7300  -21.3500
            23  C1y C    15.5400  -22.0500
            24  C1y C    14.3500  -21.3500
            25  C1y C    14.3500  -19.9500
            26  O2x O    15.5400  -19.2500
            27  O1a O    17.9900  -22.0500
            28  O1a O    13.0900  -22.0500
            29  C1b C    13.0900  -19.2500
            30  N1a N    15.5400  -23.4500
            31  O1a O    11.9000  -19.9500
            32  O1a O    22.6800  -10.7800
            33  O1a O    25.1300  -12.1800
            34  C5a C    26.4124  -17.0800
            35  C1a C    27.6079  -16.3896
            36  O5a O    26.4125  -18.4798
BOND        38
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   23  30 1 #Up
            25   13  14 1
            26   29  31 1
            27   14  15 1
            28    6  32 1 #Up
            29   15  16 1
            30    5  33 1 #Down
            31   16  11 1
            32    2   1 1 #Down
            33   12  17 1 #Up
            34    4   8 1 #Up
            35   14  18 1 #Up
            36    9  34 1
            37   34  35 1
            38   34  36 2


entry: C03156
name: --- - O-Feruloylgalactarate
formula: C16H18O11
kcf:
ATOM        27
            1   C8y C    23.1970  -16.3923
            2   C8y C    24.4024  -15.6878
            3   C8x C    23.1911  -17.7898
            4   O7a O    21.9800  -15.6935
            5   C8x C    25.6194  -16.3865
            6   C8x C    24.4024  -18.4943
            7   C7a C    20.7689  -16.3923
            8   C8y C    25.6194  -17.7898
            9   C1c C    19.5576  -15.6935
            10  O7a O    20.7689  -17.7955
            11  C2b C    26.8247  -18.4943
            12  C1c C    18.3406  -16.3923
            13  O1a O    19.5576  -14.2960
            14  C2b C    28.0358  -17.7898
            15  C1c C    17.1353  -15.6935
            16  O1a O    18.3406  -17.7955
            17  C6a C    29.2528  -18.4943
            18  C1c C    15.9183  -16.3923
            19  O1a O    17.1353  -14.2960
            20  O6a O    30.4639  -17.7898
            21  O6a O    29.2528  -19.8918
            22  C6a C    14.7072  -15.6935
            23  O1a O    15.9183  -17.7955
            24  O6a O    13.4961  -16.3923
            25  O6a O    14.7072  -14.2960
            26  O2a O    24.4024  -14.2878
            27  C1a C    23.1899  -13.5878
BOND        27
            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    9  12 1
            12    9  13 1 #Down
            13   11  14 2
            14   12  15 1
            15   12  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   18  23 1 #Up
            23   22  24 1
            24   22  25 2
            25    6   8 2
            26    2  26 1
            27   26  27 1


entry: C03160
name: --- - 2-Succinylbenzoyl-CoA - o-Succinylbenzoyl-CoA - Succinylbenzoyl-CoA
formula: C32H44N7O20P3S
kcf:
ATOM        63
            1   N4y N    34.0745  -23.9777
            2   C1y C    33.5441  -26.2049
            3   C8y C    31.8356  -23.9777
            4   C8x C    34.0804  -22.6875
            5   O2x O    32.4839  -25.4388
            6   C1y C    33.1554  -27.4126
            7   C8y C    31.8356  -22.6875
            8   N5x N    30.7104  -24.6375
            9   N5x N    32.9611  -22.0335
            10  C1y C    31.4409  -26.1871
            11  C1y C    31.8474  -27.4126
            12  O1a O    33.8391  -28.3028
            13  C8y C    30.7104  -22.0453
            14  C8x C    29.6026  -23.9777
            15  C1b C    30.2449  -25.8099
            16  O2b O    31.1935  -28.3317
            17  N5x N    29.6026  -22.6875
            18  N1a N    30.7104  -20.8314
            19  O2b O    28.5595  -26.7112
            20  P1b P    29.8324  -28.3199
            21  P1b P    26.4449  -26.6643
            22  O1c O    29.8563  -27.0299
            23  O1c O    28.6480  -28.2791
            24  O3b O    29.8910  -29.6102
            25  O2c O    26.4449  -29.4449
            26  O1c O    26.4567  -25.2977
            27  O3b O    25.2308  -26.7112
            28  P1b P    26.4506  -32.1312
            29  O2b O    27.7882  -32.1018
            30  O1c O    26.4334  -33.6453
            31  O3b O    25.1663  -32.1076
            32  C1b C    28.8898  -31.4653
            33  C1d C    30.0033  -32.1018
            34  C1c C    31.1110  -31.4653
            35  C1a C    29.9857  -33.2446
            36  C1a C    29.9739  -30.8524
            37  C5a C    32.2245  -32.1018
            38  O1a O    31.1110  -30.3922
            39  N1b N    33.3321  -31.4653
            40  O5a O    32.2245  -33.3158
            41  C1b C    34.4398  -32.1018
            42  C1b C    35.5533  -31.4653
            43  C5a C    36.6609  -32.1018
            44  N1b N    37.7687  -31.4653
            45  O5a O    36.6609  -33.3861
            46  C1b C    38.8821  -32.1018
            47  C1b C    39.9898  -31.4596
            48  S2a S    41.0972  -32.1018
            49  C5a C    42.2934  -31.4146
            50  C1b C    43.5008  -32.1152
            51  O5a O    42.2962  -30.0301
            52  C1b C    44.6852  -31.4348
            53  C5a C    45.8751  -32.1254
            54  C8y C    47.0681  -31.4400
            55  O5a O    45.8721  -33.5298
            56  C8x C    48.2536  -32.1279
            57  C8x C    49.4676  -31.4306
            58  C8x C    49.4707  -30.0306
            59  C8x C    48.2852  -29.3426
            60  C8y C    47.0712  -30.0400
            61  C6a C    45.8328  -29.3211
            62  O6a O    44.6279  -30.0131
            63  O6a O    45.8361  -27.9301
BOND        66
            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    7   9 1
            49   10  11 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   49  51 2
            54   50  52 1
            55   52  53 1
            56   53  54 1
            57   53  55 2
            58   54  56 2
            59   56  57 1
            60   57  58 2
            61   58  59 1
            62   59  60 2
            63   54  60 1
            64   60  61 1
            65   61  62 1
            66   61  63 2


entry: C03164
name: --- - Phenanthrene-3,4-diol - 3,4-Dihydroxyphenanthrene
formula: C14H10O2
kcf:
ATOM        16
            1   C8y C     5.4379  -12.0625
            2   C8y C     4.6759  -12.0556
            3   C8y C     5.8276  -11.4108
            4   C8y C     5.8103  -12.7280
            5   C8y C     4.3069  -11.4004
            6   C8x C     4.2966  -12.7142
            7   C8x C     5.4483  -10.7487
            8   C8x C     6.5414  -11.4004
            9   C8y C     6.5724  -12.7246
            10  O1a O     5.4345  -13.3763
            11  C8x C     4.6862  -10.7453
            12  C8x C     3.5448  -11.4039
            13  C8x C     3.5483  -12.7142
            14  C8x C     6.9621  -12.0832
            15  O1a O     6.9414  -13.3763
            16  C8x C     3.1655  -12.0591
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    8  14 2
            14    9  15 1
            15   12  16 2
            16    7  11 2
            17    9  14 1
            18   13  16 1


entry: C03166
name: --- - Phosphoguanidinoacetate - Guanidinoacetate phosphate
formula: C3H8N3O5P
kcf:
ATOM        12
            1   P1b P    15.0216  -14.5858
            2   N1b N    16.6448  -14.5858
            3   O1c O    13.7872  -14.5858
            4   O1c O    15.0216  -13.2813
            5   O3b O    15.0216  -15.8963
            6   C2c C    18.3542  -15.2449
            7   N1b N    19.5544  -14.5257
            8   N2a N    18.3542  -16.5553
            9   C1b C    20.9309  -15.1806
            10  C6a C    22.0671  -14.3213
            11  O6a O    23.2673  -14.9706
            12  O6a O    22.0671  -13.0107
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     6   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2


entry: C03167
name: --- - Phosphonoacetaldehyde - 2-Phosphonoacetaldehyde
formula: C2H5O4P
kcf:
ATOM        7
            1   C1b C    18.6128  -14.8031
            2   P1b P    17.2093  -14.8031
            3   C4a C    19.8233  -14.1012
            4   O1c O    15.8121  -14.8031
            5   O1c O    17.2093  -13.3993
            6   O3b O    17.2093  -16.2001
            7   O4a O    21.0338  -14.8031
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2


entry: C03168
name: --- - Poly(D-galactosamine)
formula: (C6H11NO5)n
kcf:
ATOM        14
            1   C1y C    -0.6069   -0.3414
            2   C1y C    -0.6069    0.4862
            3   C1y C     0.1103   -0.7586
            4   O1a O    -1.3138   -0.7586
            5   O2x O     0.1103    0.9000
            6   C1b C    -1.3138    0.9000
            7   C1y C     0.8379   -0.3414
            8   O1a O     0.1103   -1.5862
            9   Z   *    -2.4655   -0.7586
            10  C1y C     0.8379    0.4862
            11  O1a O    -1.9517    0.3655
            12  N1a N     1.5552   -0.7586
            13  O1a O     1.5552    0.9000
            14  Z   *     2.7483    0.9034
BOND        14
            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     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12   10  13 1 #Down
            13   13  14 1
            14    7  10 1


entry: C03169
name: --- - Pyrimidine nucleoside - N-D-Ribosylpyrimidine
formula: C9H14N2O4
comment: generic compound
kcf:
ATOM        15
            1   C1y C     0.3966   -0.5759
            2   N1y N     0.8759    0.4862
            3   O2x O    -0.2586   -0.1069
            4   C1y C     0.1448   -1.3414
            5   C2x C     1.5793    0.8931
            6   C1x C     0.1828    0.8931
            7   C1y C    -0.9000   -0.5759
            8   C1y C    -0.6586   -1.3414
            9   O1a O     0.6207   -1.9862
            10  C2x C     1.5793    1.7069
            11  N2x N     0.1828    1.7069
            12  C1b C    -1.6621   -0.3241
            13  O1a O    -1.1345   -1.9862
            14  C2x C     0.8759    2.1034
            15  O1a O    -1.8276    0.4586
BOND        16
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   12  15 1
            15    7   8 1
            16   11  14 2


entry: C03170
name: --- - Oxidized trypanothione - Trypanothione disulfide - TSST
formula: C27H47N9O10S2
kcf:
ATOM        48
            1   C1y C     4.4293  -10.6988
            2   N1b N     3.7280  -11.1043
            3   C5x C     4.4293   -9.8914
            4   C1x C     5.1375  -11.1043
            5   C5a C     3.0309  -10.6988
            6   N1x N     5.1375   -9.4859
            7   O5x O     3.7280   -9.4859
            8   S3x S     5.8311  -10.6988
            9   C1b C     2.3296  -11.1043
            10  O5a O     3.0309   -9.8914
            11  C1x C     5.8311   -9.8914
            12  C1b C     1.6324  -10.6988
            13  C5x C     6.5324   -9.4859
            14  C1c C     0.9277  -11.1043
            15  N1x N     7.2296   -9.8914
            16  O5x O     6.5324   -8.6784
            17  C6a C     0.2230  -10.6988
            18  N1a N     0.9277  -11.9117
            19  C1x C     7.9309   -9.4859
            20  O6a O    -0.4707  -11.1043
            21  O6a O     0.2230   -9.8914
            22  C1x C     8.6391   -9.8914
            23  C1x C     8.6391  -10.6988
            24  C1x C     9.3328  -11.1043
            25  N1x N     9.3328  -11.9117
            26  C1x C     8.6391  -12.3138
            27  C1x C     8.6391  -13.1247
            28  C1x C     7.9309  -13.5267
            29  N1x N     7.2296  -13.1247
            30  C5x C     6.5324  -13.5267
            31  C1x C     5.8311  -13.1247
            32  O5x O     6.5324  -14.3453
            33  N1x N     5.1375  -13.5267
            34  C5x C     4.4293  -13.1247
            35  C1y C     4.4293  -12.3138
            36  O5x O     3.7280  -13.5267
            37  N1b N     3.7280  -11.9117
            38  C1x C     5.1375  -11.9117
            39  C5a C     3.0309  -12.3138
            40  S3x S     5.8311  -12.3138
            41  C1b C     3.0309  -13.1247
            42  O5a O     2.3296  -11.9117
            43  C1b C     2.3296  -13.5267
            44  C1c C     2.3296  -14.3453
            45  C6a C     1.6324  -14.7473
            46  N1a N     3.0309  -14.7473
            47  O6a O     0.9277  -14.3453
            48  O6a O     1.6324  -15.5582
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 1 #Down
            18   15  19 1
            19   17  20 1
            20   17  21 2
            21   19  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   30  32 2
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36   35  37 1 #Up
            37   35  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 2
            42   41  43 1
            43   43  44 1
            44   44  45 1
            45   44  46 1 #Down
            46   45  47 1
            47   45  48 2
            48    8  40 1


entry: C03172
name: --- - S-Methyl-L-methionine
formula: C6H14NO2S
kcf:
ATOM        10
            1   C1c C     0.6448   -0.2897
            2   C1b C    -0.0690    0.1241
            3   C6a C     1.3621    0.1241
            4   N1a N     0.6448   -1.1138
            5   C1b C    -0.7897   -0.2897
            6   O6a O     2.0828   -0.2897
            7   O6a O     1.3621    0.9483
            8   S0  S    -1.5069    0.1241 #+
            9   C1a C    -2.2241   -0.2897
            10  C1a C    -1.5069    0.9483
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 1


entry: C03173
name: --- - S-Methylthioglycolate - (Methylthio)acetic acid
formula: C3H6O2S
kcf:
ATOM        6
            1   C1b C    18.4206  -13.6946
            2   C6a C    19.6300  -14.3959
            3   S2a S    17.2048  -14.3959
            4   O6a O    19.6235  -15.9382
            5   O6a O    20.8395  -13.6946
            6   C1a C    15.9954  -13.6946
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1


entry: C03174
name: --- - S-Succinylglutathione
formula: C14H21N3O9S
kcf:
ATOM        27
            1   C1c C     0.5345    0.8000
            2   N1b N    -0.1172    1.1724
            3   C1b C     0.5448   -0.0897
            4   C5a C     1.1828    1.1724
            5   C5a C    -0.7655    0.8000
            6   S2a S     0.0172   -0.8207
            7   N1b N     1.9586    0.6241
            8   O5a O     1.1828    1.9241
            9   C1b C    -1.4172    1.1724
            10  O5a O    -0.7655    0.0483
            11  C5a C     0.6586   -1.2069
            12  C1b C     2.6897    1.2690
            13  C1b C    -2.0655    0.8000
            14  C1b C     0.6621   -1.9897
            15  O5a O     1.3138   -0.8414
            16  C6a C     3.3379    0.8931
            17  C1c C    -2.7138    1.1724
            18  C1b C    -0.0138   -2.3172
            19  O6a O     3.3379    0.1448
            20  O6a O     3.9862    1.2724
            21  C6a C    -3.3655    0.8000
            22  N1a N    -2.7138    1.9241
            23  C6a C    -0.0276   -3.0690
            24  O6a O    -4.0138    1.1759
            25  O6a O    -3.3621    0.0483
            26  O6a O    -0.6828   -3.4276
            27  O6a O     0.6172   -3.4517
BOND        26
            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     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 1 #Up
            21   17  22 1
            22   18  23 1
            23   21  24 1
            24   21  25 2
            25   23  26 1
            26   23  27 2


entry: C03175
name: --- - Shikimate 3-phosphate - Shikimate 5-phosphate
formula: C7H11O8P
kcf:
ATOM        16
            1   P1b P    15.9831  -16.4982
            2   O2b O    17.3811  -16.4982
            3   O1c O    14.5851  -16.4982
            4   O1c O    15.9831  -15.1002
            5   O3b O    15.9766  -17.8899
            6   C1y C    18.5932  -15.8056
            7   C1y C    19.7989  -16.5175
            8   C2x C    18.5932  -14.3947
            9   C1y C    21.0238  -15.8056
            10  O1a O    19.7989  -17.9156
            11  C2y C    19.7989  -13.6958
            12  C1x C    21.0238  -14.3947
            13  O1a O    22.2360  -16.4982
            14  C6a C    19.7989  -12.3041
            15  O6a O    21.0046  -11.6050
            16  O6a O    18.5869  -11.6115
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 2
            11    9  12 1
            12    9  13 1 #Up
            13   11  14 1
            14   14  15 1
            15   14  16 2
            16   11  12 1


entry: C03176
name: --- - Steroid hydroperoxide
formula: C19H32O2
kcf:
ATOM        21
            1   C1y C    20.4872  -15.5030
            2   C1y C    19.2154  -14.8144
            3   C1y C    21.6955  -14.8018
            4   C1x C    20.5385  -16.8802
            5   C1z C    18.0895  -15.5093
            6   C1x C    19.2729  -13.4183
            7   C1z C    21.7018  -13.4057
            8   C1x C    23.0164  -15.2276
            9   C1x C    19.2916  -17.5814
            10  C1y C    18.0895  -16.8866
            11  C1x C    16.8938  -14.8331
            12  C1a C    18.0833  -14.1508
            13  C1x C    20.4811  -12.7109
            14  C1x C    23.0289  -12.9802
            15  C1a C    21.7205  -12.0034
            16  C1x C    23.8365  -14.1132
            17  C1x C    16.8938  -17.5814
            18  C1x C    15.7168  -15.5093
            19  C1y C    15.7168  -16.8866
            20  O2a O    14.5337  -17.5627
            21  O1a O    13.0061  -16.6362
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   17  19 1
            19   19  20 1
            20   20  21 1
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  19 1


entry: C03177
name: --- - Streptamine phosphate
formula: C6H15N2O7P
kcf:
ATOM        16
            1   P1b P    15.9786  -13.3705
            2   O2b O    17.3886  -13.3705
            3   O1c O    14.5817  -13.3705
            4   O1c O    15.9786  -11.9670
            5   O3b O    15.9723  -14.7676
            6   C1y C    18.5862  -14.0724
            7   C1y C    18.5862  -15.4695
            8   C1y C    19.7966  -13.3705
            9   C1y C    19.7966  -16.1711
            10  O1a O    17.3886  -16.1711
            11  C1y C    21.0197  -14.0724
            12  O1a O    19.7966  -11.9736
            13  C1y C    21.0197  -15.4695
            14  N1a N    19.7966  -17.5683
            15  N1a N    22.2367  -13.3705
            16  O1a O    22.2367  -16.1711
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1 #Down
            15   13  16 1 #Up
            16   11  13 1


entry: C03178
name: --- - Tetrahydroxypteridine
formula: C6H4N4O4
kcf:
ATOM        14
            1   C8y C    18.4359  -13.4130
            2   C8y C    18.4359  -14.8093
            3   N5x N    17.2178  -12.7179
            4   N5x N    19.6537  -12.6989
            5   C8y C    19.6600  -15.5172
            6   N5x N    17.2178  -15.5234
            7   C8y C    16.0192  -13.4130
            8   C8y C    20.8779  -13.4003
            9   N5x N    20.8843  -14.8158
            10  O1a O    19.6600  -16.9009
            11  C8y C    16.0192  -14.8093
            12  O1a O    14.8139  -12.7179
            13  O1a O    22.0767  -12.7052
            14  O1a O    14.8139  -15.4981
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   11  14 1
            14    7  11 1
            15    8   9 1


entry: C03183
name: --- - Z-Gly-Pro-Leu-Gly-Pro
formula: C28H39N5O8
kcf:
ATOM        41
            1   C1y C     0.5345    0.5724
            2   N1y N     0.2862    1.2793
            3   C5a C     0.1034   -0.0345
            4   C1x C     1.2414    0.5586
            5   C1x C     0.8897    1.7241
            6   C5a C    -0.3276    1.7103
            7   N1b N     0.4172   -0.7379
            8   O5a O    -0.6931   -0.0517
            9   C1x C     1.4966    1.2724
            10  C1b C    -1.0207    1.4690
            11  O5a O    -0.3276    2.4414
            12  C1c C     0.4172   -1.4862
            13  N1b N    -1.0345    0.7414
            14  C5a C     1.0724   -1.8586
            15  C1b C    -0.2345   -1.8586
            16  C7a C    -2.2034    0.4103
            17  N1b N     1.7207   -1.4862
            18  O5a O     1.0724   -2.6069
            19  C1c C    -0.8793   -1.4862
            20  O7a O    -2.8552    0.7828
            21  O7a O    -2.2000   -0.3379
            22  C1b C     1.7069   -0.7414
            23  C1a C    -1.5621   -1.7966
            24  C1a C    -0.8759   -0.7448
            25  C1b C    -2.8483    1.5414
            26  C5a C     2.4172   -0.4621
            27  C8y C    -3.5034    1.9103
            28  N1y N     3.0310   -0.8931
            29  O5a O     2.4172    0.2724
            30  C8x C    -3.5069    2.6724
            31  C8x C    -4.1552    1.5241
            32  C1y C     3.2793   -1.6000
            33  C1x C     3.6345   -0.4483
            34  C8x C    -4.1655    3.0345
            35  C8x C    -4.8138    1.9000
            36  C1x C     4.0138   -1.6103
            37  C6a C     2.8448   -2.2034
            38  C1x C     4.2414   -0.9000
            39  C8x C    -4.8207    2.6517
            40  O6a O     2.0345   -2.2103
            41  O6a O     3.1552   -2.9103
BOND        43
            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     6  10 1
            10    6  11 2
            11   12   7 1 #Down
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   22  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   27  31 2
            31   28  32 1
            32   28  33 1
            33   30  34 2
            34   31  35 1
            35   32  36 1
            36   32  37 1 #Up
            37   33  38 1
            38   34  39 1
            39   37  40 1
            40   37  41 2
            41    5   9 1
            42   35  39 2
            43   36  38 1


entry: C03184
name: --- - Zinc protoporphyrin-9 - Zinc protoporphyrin
formula: C34H32N4O4Zn
kcf:
ATOM        43
            1   N4y N     0.4034    0.7621
            2   C8y C    -0.3310    1.2966
            3   C8y C     1.1379    1.2966
            4   Z   Zn    0.3931   -0.6069
            5   C8y C    -0.0517    2.1552
            6   C8x C    -1.1931    1.0138
            7   C8y C     0.8552    2.1552
            8   C8x C     1.9931    1.0138
            9   N4y N     0.4034   -1.9207
            10  C1b C    -0.5724    2.8828
            11  C8y C    -1.4724    0.1552
            12  C1a C     1.3793    2.8828
            13  C8y C     2.2724    0.1552
            14  C8y C    -0.3310   -2.4483
            15  C8y C     1.1379   -2.4483
            16  C1b C    -0.2103    3.7069
            17  C8y C    -2.3345   -0.1241
            18  N5x N    -0.9379   -0.5793
            19  N5x N     1.7414   -0.5793
            20  C8y C     3.1345   -0.1241
            21  C8y C    -0.0517   -3.3103
            22  C8x C    -1.1931   -2.1690
            23  C8x C     1.9931   -2.1690
            24  C8y C     0.8552   -3.3103
            25  C6a C    -0.7414    4.4414
            26  C8y C    -2.3345   -1.0276
            27  C1b C    -3.0586    0.4000
            28  C8y C    -1.4724   -1.3069
            29  C8y C     2.2724   -1.3069
            30  C8y C     3.1345   -1.0276
            31  C1a C     3.8552    0.4000
            32  C2b C    -0.5724   -4.0310
            33  C1a C     1.3793   -4.0310
            34  O6a O    -0.3690    5.2690
            35  O6a O    -1.6310    4.3517
            36  C1a C    -3.0517   -1.5552
            37  C1b C    -2.9586    1.2966
            38  C2b C     3.8552   -1.5552
            39  C2a C    -0.2103   -4.8586
            40  C6a C    -3.6931    1.8379
            41  C2a C     4.6828   -1.1862
            42  O6a O    -3.5966    2.7310
            43  O6a O    -4.5069    1.4724
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20   14  21 2
            21   14  22 1
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   17  26 2
            26   17  27 1
            27   18  28 1
            28   19  29 1
            29   20  30 2
            30   20  31 1
            31   21  32 1
            32   24  33 1
            33   25  34 1
            34   25  35 2
            35   26  36 1
            36   27  37 1
            37   30  38 1
            38   32  39 2
            39   37  40 1
            40   38  41 2
            41   40  42 1
            42   40  43 2
            43    5   7 2
            44   21  24 1
            45   22  28 2
            46   23  29 2
            47   26  28 1
            48   29  30 1


entry: C03187
name: --- - dTDP-6-deoxy-L-talose
formula: C16H26N2O15P2
kcf:
ATOM        35
            1   C1y C     3.0828   -0.0414
            2   N4y N     3.4759    1.0724
            3   O2x O     2.4724    0.3966
            4   C1x C     2.8483   -0.7586
            5   C8y C     2.8276    1.4586
            6   C8x C     4.1379    1.4586
            7   C1y C     1.8690   -0.0414
            8   C1y C     2.0966   -0.7586
            9   N4x N     2.8276    2.2172
            10  O5x O     2.1793    1.0862
            11  C8y C     4.1379    2.2172
            12  C1b C     1.1552    0.1931
            13  O1a O     1.6517   -1.3655
            14  C8y C     3.4793    2.5897
            15  C1a C     4.7862    2.5931
            16  O2b O     0.5966   -0.3069
            17  O5x O     3.4759    3.3414
            18  P1b P    -0.1552   -0.3034
            19  O2c O    -0.9034   -0.3034
            20  O1c O    -0.1517    0.4448
            21  O3b O    -0.1552   -1.0552
            22  P1b P    -1.6552   -0.3034
            23  O2b O    -2.4035   -0.3069
            24  O1c O    -1.6552    0.4448
            25  O3b O    -1.6552   -1.0552
            26  C1y C    -3.0517   -0.6828
            27  C1y C    -3.0517   -1.4414
            28  O2x O    -3.7103   -0.3103
            29  C1y C    -3.7103   -1.8241
            30  O1a O    -2.4000   -1.8172
            31  C1y C    -4.3586   -0.6828
            32  C1y C    -4.3586   -1.4414
            33  O1a O    -3.7103   -2.5759
            34  C1a C    -5.0069   -0.3103
            35  O1a O    -5.0103   -1.8138
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Down
            33   31  34 1 #Down
            34   32  35 1 #Down
            35    7   8 1
            36   11  14 1
            37   31  32 1


entry: C03188
name: --- - omega-Carboxyacyl-CoA
formula: C23H36N7O19P3S(CH2)n
kcf:
ATOM        54
            1   N4y N    -0.0034    2.2586
            2   C1y C    -0.6931    2.0724
            3   C8y C     0.5552    1.8138
            4   C8x C     0.2552    2.9241
            5   O2x O    -1.2724    2.4966
            6   C1y C    -0.9103    1.4069
            7   C8y C     1.1621    2.2034
            8   N5x N     0.5966    1.1000
            9   N5x N     0.9690    2.8931
            10  C1y C    -1.8517    2.0828
            11  C1y C    -1.6310    1.4069
            12  O1a O    -0.4828    0.8345
            13  C8y C     1.8000    1.8828
            14  C8x C     1.2379    0.7724
            15  C1b C    -2.5207    2.2931
            16  O2b O    -1.9862    0.9000
            17  N5x N     1.8414    1.1690
            18  N1a N     2.4172    2.2414
            19  O2b O    -3.4828    1.8345
            20  P1b P    -2.7414    0.9034
            21  P1b P    -4.6724    1.3241
            22  O1c O    -3.4379    0.8862
            23  O1c O    -2.7483    0.1931
            24  O3b O    -2.8000    1.6793
            25  O2c O    -4.6724   -0.1138
            26  O1c O    -4.6828    2.0207
            27  O3b O    -5.3862    1.3345
            28  P1b P    -4.6759   -1.5793
            29  O2b O    -3.9034   -1.5793
            30  O1c O    -4.6793   -2.3483
            31  O3b O    -5.3793   -1.5793
            32  C1b C    -3.2379   -1.1897
            33  C1d C    -2.5724   -1.5759
            34  C1c C    -1.9035   -1.1828
            35  C1a C    -2.5690   -2.3448
            36  C1a C    -2.5759   -0.8034
            37  C5a C    -1.2793   -1.5414
            38  O1a O    -1.9069   -0.4138
            39  N1b N    -0.6138   -1.1517
            40  O5a O    -1.2828   -2.3138
            41  C1b C     0.0517   -1.5379
            42  C1b C     0.7172   -1.1483
            43  C5a C     1.3828   -1.5345
            44  N1b N     2.0517   -1.1448
            45  O5a O     1.3793   -2.3069
            46  C1b C     2.7207   -1.5310
            47  C1b C     3.3862   -1.1414
            48  S2a S     4.0517   -1.5276
            49  C5a C     4.7172   -1.1379
            50  C1b C     5.4483   -1.5241
            51  O5a O     4.7138   -0.3655
            52  C6a C     6.2241   -1.1345
            53  O6a O     6.8897   -1.5207
            54  O6a O     6.2207   -0.3621
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C03189
name: --- - sn-Glyceryl phosphate
formula: C3H9O6P
kcf:
ATOM        10
            1   P1b P    17.8923  -16.8675
            2   O2b O    17.8923  -15.4702
            3   O1c O    19.2896  -16.8739
            4   O1c O    16.4887  -16.8804
            5   O3b O    17.8923  -18.2648
            6   C1b C    19.1029  -14.7683
            7   C1c C    19.1029  -13.3711
            8   C1b C    20.3198  -12.6692
            9   O1a O    17.8923  -12.6692
            10  O1a O    20.3198  -11.2656
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1


entry: C03190
name: --- - (+)-Bornyl-diphosphate
formula: C10H20O7P2
kcf:
ATOM        19
            1   O1c O     7.3392   -8.4621
            2   P1b P     8.0451   -8.4621
            3   O2c O     8.7475   -8.4621
            4   O1c O     8.0720   -7.7010
            5   O3b O     8.0451   -9.1603
            6   P1b P     9.4492   -8.4621
            7   O2b O    10.1517   -8.4621
            8   O1c O     9.4492   -7.7561
            9   O3b O     9.4492   -9.1603
            10  C1z C    11.5296   -7.4439
            11  C1z C    11.9797   -6.7690
            12  C1y C    10.6837   -7.8940
            13  C1x C    12.5112   -7.6148
            14  C1a C    11.2738   -6.8234
            15  C1y C    11.9797   -8.2049
            16  C1a C    11.6964   -6.1754
            17  C1a C    12.4568   -6.4587
            18  C1x C    11.1339   -8.8219
            19  C1x C    12.9924   -8.4841
BOND        20
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     3   6 1
            5     6   7 1
            6     6   8 1
            7     6   9 2
            8     1   2 1
            9    10  11 1
            10   10  12 1
            11   10  13 1
            12   10  14 1
            13   11  15 1
            14   11  16 1
            15   11  17 1
            16   12  18 1
            17   12   7 1 #Down
            18   13  19 1
            19   15  18 1
            20   15  19 1


entry: C03193
name: --- - (5-L-Glutamyl)-peptide
formula: C8H14N3O5R(C2H2NOR)n
kcf:
ATOM        22
            1   C1c C     1.5035   -0.3862
            2   N1b N     0.7862   -0.7897
            3   C1b C     1.5138    0.4379
            4   C6a C     2.2138   -0.8069
            5   C5a C     0.0759   -0.3690
            6   C1b C     2.2345    0.8414
            7   O6a O     2.9345   -0.4034
            8   O6a O     2.2034   -1.6345
            9   C1c C    -0.7483   -0.7586
            10  O5a O     0.0862    0.4552
            11  C1c C     2.2448    1.6655
            12  N1b N    -1.4517   -0.3448
            13  R   R    -0.7483   -1.5793
            14  C6a C     1.5345    2.0862
            15  N1a N     2.9655    2.0690
            16  C5a C    -2.1690   -0.7586
            17  O6a O     0.8172    1.6828
            18  O6a O     1.5448    2.9138
            19  C1c C    -2.9414   -0.3448
            20  O5a O    -2.1690   -1.5793
            21  N1a N    -3.6483   -0.7586
            22  R   R    -2.9414    0.4759
BOND        21
            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   11  15 1 #Up
            15   12  16 1
            16   14  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 2
            20   19  21 1
            21   19  22 1 #Up


entry: C03194
name: --- - (R)-1-Aminopropan-2-ol - (R)-1-Amino-2-propanol
formula: C3H9NO
kcf:
ATOM        5
            1   C1c C    -0.2586    0.0000
            2   C1b C     0.3897    0.3759
            3   C1a C    -0.9103    0.3759
            4   O1a O    -0.2586   -0.7517
            5   N1a N     1.0379    0.0000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1


entry: C03195
name: --- - (R)-10-Hydroxystearate
formula: C18H36O3
kcf:
ATOM        21
            1   C1b C    22.6915  -14.7547
            2   C1c C    23.9018  -15.4565
            3   C1b C    21.4814  -15.4565
            4   C1b C    25.1185  -14.7547
            5   O1a O    23.9018  -16.8535
            6   C1b C    20.2646  -14.7547
            7   C1b C    25.1185  -13.3514
            8   C1b C    19.0545  -15.4565
            9   C1b C    23.9084  -12.6562
            10  C1b C    17.8442  -14.7547
            11  C1b C    22.6981  -13.3514
            12  C1b C    16.6339  -15.4565
            13  C1b C    21.4878  -12.6562
            14  C1b C    15.4173  -14.7547
            15  C1b C    20.2712  -13.3514
            16  C1b C    14.2007  -15.4565
            17  C1b C    19.0609  -12.6562
            18  C6a C    12.9904  -14.7547
            19  C1a C    17.8442  -13.3514
            20  O6a O    12.9967  -13.3514
            21  O6a O    11.7801  -15.4565
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     4   7 1
            7     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   18  21 2


entry: C03196
name: --- - (S)-2-Hydroxyglutarate
formula: C5H8O5
kcf:
ATOM        10
            1   C1c C    19.6441  -14.4208
            2   C1b C    18.4277  -15.1224
            3   C6a C    20.8542  -15.1224
            4   O1a O    19.6441  -13.0177
            5   C1b C    17.2177  -14.4208
            6   O6a O    20.8542  -16.5891
            7   O6a O    22.0643  -14.4208
            8   C6a C    16.0013  -15.1224
            9   O6a O    16.0013  -16.5891
            10  O6a O    14.7912  -14.4208
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C03197
name: --- - (S)-3-Hydroxybutanoate
formula: C4H8O3
kcf:
ATOM        7
            1   C1c C    17.1995  -15.1465
            2   C1b C    18.4100  -15.8484
            3   C1a C    15.9827  -15.8484
            4   O1a O    17.1995  -13.8193
            5   C6a C    19.6268  -15.1465
            6   O6a O    20.8309  -15.9247
            7   O6a O    19.6205  -13.8193
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     5   6 1
            6     5   7 2


entry: C03198
name: --- - (S)-4-Hydroxymandelate - (S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate
formula: C8H8O4
kcf:
ATOM        12
            1   C1c C    19.6205  -14.0696
            2   C8y C    18.4163  -14.7676
            3   C6a C    20.8312  -14.7613
            4   O1a O    19.6205  -12.8134
            5   C8x C    18.4163  -16.1769
            6   C8x C    17.1930  -14.0696
            7   O6a O    20.8312  -16.2276
            8   O6a O    22.0352  -14.0568
            9   C8x C    17.1930  -16.8877
            10  C8x C    15.9888  -14.7676
            11  C8y C    15.9888  -16.1769
            12  O1a O    14.7783  -16.8686
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            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: C03199
name: --- - 1,2-Didecanoylglycerol - 1,2-Didecanoyl-sn-glycerol
formula: C23H44O5
kcf:
ATOM        28
            1   C1c C    24.4488  -15.8012
            2   C1b C    25.6658  -15.0992
            3   O7a O    23.2382  -15.1056
            4   C1b C    24.4488  -17.3383
            5   O7a O    25.6592  -13.6955
            6   C7a C    22.0276  -15.8075
            7   O1a O    23.2382  -18.1103
            8   C7a C    24.4488  -12.9936
            9   C1b C    20.8170  -15.1056
            10  O7a O    22.0276  -17.1412
            11  C1b C    23.2382  -13.6890
            12  O7a O    24.4423  -11.6599
            13  C1b C    19.6063  -15.8075
            14  C1b C    22.0212  -12.9936
            15  C1b C    18.3894  -15.1056
            16  C1b C    20.8106  -13.6890
            17  C1b C    17.1788  -15.8075
            18  C1b C    19.6000  -12.9936
            19  C1b C    15.9683  -15.1056
            20  C1b C    18.3830  -13.6890
            21  C1b C    14.7512  -15.8075
            22  C1b C    17.1724  -12.9936
            23  C1b C    13.5408  -15.1056
            24  C1b C    15.9618  -13.6890
            25  C1b C    12.3236  -15.8075
            26  C1b C    14.7448  -12.9936
            27  C1a C    11.1132  -15.1056
            28  C1a C    13.5342  -13.6890
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13   11  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   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1


entry: C03200
name: --- - 1,3-beta-D-Oligoglucan
formula: C12H22O10(C6H10O6)n
kcf:
ATOM        34
            1   C1y C     0.2517   -0.8172
            2   C1y C     0.9655   -0.4034
            3   O2a O     0.2517   -1.6414
            4   C1y C    -0.4655   -0.4034
            5   C1y C     0.9655    0.4207
            6   O1a O     1.6793   -0.8172
            7   C1y C    -0.7586   -2.0552
            8   C1y C    -0.4655    0.4207
            9   O1a O    -1.1793   -0.8172
            10  O2a O     1.6793    0.8310
            11  O2x O     0.2517    0.8310
            12  O2x O    -1.4690   -1.6414
            13  C1y C    -0.7586   -2.8793
            14  C1b C    -1.1793    0.8345
            15  C1y C     1.6793    1.9517
            16  C1y C    -2.1862   -2.0552
            17  C1y C    -1.4690   -3.2931
            18  O1a O    -0.0414   -3.2931
            19  O1a O    -1.8931    0.4207
            20  C1y C     0.9621    2.3655
            21  C1y C     2.3897    2.3655
            22  C1y C    -2.1862   -2.8793
            23  C1b C    -2.9000   -1.6414
            24  O1a O    -1.4690   -4.1172
            25  C1y C     0.9621    3.1897
            26  O1a O     0.2483    1.9517
            27  C1y C     2.3897    3.1897
            28  O1a O     3.1034    1.9517
            29  O1a O    -2.9000   -3.2931
            30  O1a O    -3.6138   -2.0552
            31  O2x O     1.6793    3.6034
            32  C1b C     0.2483    3.6034
            33  O1a O     3.1034    3.6034
            34  O1a O    -0.4690    3.1897
BOND        36
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1 #Up
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Up
            23   17  24 1 #Up
            24   20  25 1
            25   20  26 1 #Down
            26   21  27 1
            27   21  28 1 #Down
            28   22  29 1 #Down
            29   23  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   27  33 1 #Up
            33   32  34 1
            34    8  11 1
            35   17  22 1
            36   27  31 1


entry: C03201
name: --- - 1-Alkyl-2-acylglycerol - 2-Acyl-1-alkyl-sn-glycerol
formula: C4H6O4R2
kcf:
ATOM        10
            1   C1c C    -0.2138   -0.3724
            2   O7a O    -0.9276    0.0414
            3   C1b C     0.5000    0.0414
            4   C1b C    -0.2138   -1.1966
            5   C7a C    -0.9276    0.8655
            6   O2a O     1.2138   -0.3724
            7   O1a O     0.5000   -1.6069
            8   O7a O    -0.2138    1.2793
            9   R   R    -1.6448    1.2793
            10  R   R     1.9310    0.0414
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1


entry: C03203
name: --- - 1-Hydroxy-2-naphthoate - 1-Hydroxy-2-naphthoic acid - 1-Naphthol-2-carboxylic acid
formula: C11H8O3
kcf:
ATOM        14
            1   C8y C    17.2568  -14.7570
            2   C8y C    17.2568  -16.1593
            3   C8y C    18.4741  -14.0623
            4   C8x C    16.0392  -14.0431
            5   C8x C    18.4741  -16.8667
            6   C8x C    16.0329  -16.8604
            7   C8y C    19.6724  -14.7570
            8   O1a O    18.4741  -12.7492
            9   C8x C    14.8156  -14.7442
            10  C8x C    19.6724  -16.1593
            11  C8x C    14.8091  -16.1656
            12  C6a C    20.8770  -14.0623
            13  O6a O    22.0754  -14.7570
            14  O6a O    20.8706  -12.7429
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12   12  13 1
            13   12  14 2
            14    7  10 1
            15    9  11 2


entry: C03204
name: --- - 10-Formyldihydrofolate
formula: C20H21N7O7
kcf:
ATOM        34
            1   C8y C    -3.6276   -0.6172
            2   C8y C    -3.6276   -1.3966
            3   N2x N    -2.9690   -0.2448
            4   C8y C    -4.3207   -0.2138
            5   N1x N    -2.9759   -1.7759
            6   N5x N    -4.3414   -1.8069
            7   C2y C    -2.3207   -0.6172
            8   N4x N    -5.0207   -0.6034
            9   O5x O    -4.3138    0.6172
            10  C1x C    -2.3207   -1.3966
            11  C8y C    -5.0172   -1.3862
            12  C1b C    -1.6586   -0.2655
            13  N1a N    -5.7586   -1.8035
            14  N1c N    -1.1103   -0.5897
            15  C8y C    -0.2586   -0.2517
            16  C4a C    -1.1207   -1.3690
            17  C8x C    -0.2552    0.6103
            18  C8x C     0.4276   -0.6448
            19  O4a O    -0.5621   -1.7276
            20  C8x C     0.4448    0.9483
            21  C8x C     1.1310   -0.2310
            22  C8y C     1.1276    0.5655
            23  C5a C     1.9103    1.0035
            24  N1b N     2.6690    0.5552
            25  O5a O     1.9069    1.7724
            26  C1c C     3.6310    1.0552
            27  C1b C     4.3759    0.6241
            28  C6a C     3.6276    1.9035
            29  C1b C     5.0483    1.1310
            30  O6a O     2.8966    2.3138
            31  O6a O     4.3517    2.3207
            32  C6a C     5.7552    0.6414
            33  O6a O     6.5172    1.0000
            34  O6a O     5.7552   -0.1276
BOND        36
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   20  22 2
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1 #Down
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 2
            34    7  10 1
            35    8  11 1
            36   21  22 1


entry: C03205
formula: C21H30O3
name:
--- 
- 11-Deoxycorticosterone
- Deoxycorticosterone
- Cortexone
- 21-Hydroxy-4-pregnene-3,20-dione
- DOC

kcf:
ATOM        24
            1   C1y C     0.8793   -0.1724
            2   C1y C     0.1621   -0.5759
            3   C1z C     0.8897    0.6552
            4   C1x C     1.6621   -0.4379
            5   C1y C    -0.5517   -0.1586
            6   C1x C     0.1621   -1.4034
            7   C1y C     1.6793    0.9034
            8   C1x C     0.1759    1.0759
            9   C1a C     1.1000    1.4552
            10  C1x C     2.1552    0.2276
            11  C1z C    -1.2690   -0.5690
            12  C1x C    -0.5448    0.6655
            13  C1x C    -0.5586   -1.8172
            14  C5a C     1.9448    1.6828
            15  C2y C    -1.2724   -1.4000
            16  C1x C    -1.9862   -0.1586
            17  C1a C    -1.2793    0.2552
            18  C1b C     2.7552    1.8448
            19  O5a O     1.4034    2.3034
            20  C2x C    -1.9862   -1.8172
            21  C1x C    -2.7034   -0.5690
            22  O1a O     3.3000    1.2241
            23  C5x C    -2.7034   -1.4000
            24  O5x O    -3.4207   -1.8172
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     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 2
            19   15  20 2
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   23  24 2
            24    7  10 1
            25    8  12 1
            26   13  15 1
            27   21  23 1


entry: C03206
name: --- - 12-Dehydrotetracycline
formula: C22H22N2O8
kcf:
ATOM        32
            1   C1y C    19.6038  -14.4481
            2   C1z C    19.6226  -15.8564
            3   C1x C    18.3777  -13.7501
            4   C1y C    20.8173  -13.7125
            5   C5x C    18.4091  -16.5606
            6   C5x C    20.8676  -16.5481
            7   O1a O    19.6226  -17.1509
            8   C2y C    17.1769  -14.4732
            9   C2y C    22.0623  -14.4041
            10  N1c N    20.8173  -12.4055
            11  C2y C    17.1831  -15.8690
            12  O5x O    18.4155  -17.9315
            13  C2y C    22.0236  -15.8313
            14  O5x O    21.5165  -17.8489
            15  C1z C    15.9632  -13.7752
            16  O1a O    23.2318  -13.6999
            17  C1a C    21.9994  -11.6501
            18  C1a C    19.6290  -11.6565
            19  C5x C    15.9758  -16.5544
            20  C5a C    23.2883  -16.4977
            21  C8y C    14.7687  -14.4794
            22  C1a C    15.1011  -13.1218
            23  O1a O    16.7790  -12.3614
            24  C8y C    14.7687  -15.8628
            25  O5x O    15.9758  -17.9251
            26  N1a N    23.3009  -17.8622
            27  O5a O    24.4578  -15.7935
            28  C8x C    13.5678  -13.7942
            29  C8y C    13.5678  -16.5606
            30  C8x C    12.3857  -14.4794
            31  C8x C    12.3857  -15.8628
            32  O1a O    13.5615  -17.9315
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 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 1
            21   15  22 1 #Down
            22   15  23 1 #Up
            23   19  24 1
            24   19  25 2
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   24  29 1
            29   28  30 2
            30   29  31 2
            31   29  32 1
            32    8  11 2
            33    9  13 2
            34   21  24 2
            35   30  31 1


entry: C03207
name: --- - 16-Dehydroprogesterone - 16,17-Didehydroprogesterone
formula: C21H28O2
kcf:
ATOM        23
            1   C1y C    18.4167  -15.4404
            2   C1y C    19.5875  -16.1161
            3   C1z C    17.2519  -16.1218
            4   C1x C    18.4400  -14.0541
            5   C1y C    20.7641  -15.4288
            6   C1x C    19.6050  -17.4558
            7   C2y C    17.2519  -17.4674
            8   C1x C    16.0928  -15.4578
            9   C1a C    17.2460  -14.4617
            10  C1x C    19.5817  -13.3901
            11  C1z C    20.7699  -14.0658
            12  C1x C    23.1173  -15.3704
            13  C1x C    18.4284  -18.1372
            14  C2x C    16.0928  -18.1431
            15  C1x C    14.9337  -16.1218
            16  C2y C    21.9523  -13.3842
            17  C1a C    20.8051  -12.5340
            18  C2x C    23.1230  -14.0775
            19  C5x C    14.9337  -17.4674
            20  C5a C    21.9582  -12.0621
            21  O5x O    13.7862  -18.1255
            22  C1a C    20.8048  -11.3981
            23  O5a O    23.1056  -11.4039
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            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
            20   19  21 2
            21   20  22 1
            22   20  23 2
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 2


entry: C03209
name: --- - 2,2'-Dihydroxybiphenyl
formula: C12H10O2
kcf:
ATOM        14
            1   C8y C    17.8135  -14.4237
            2   C8y C    19.0193  -15.1163
            3   C8y C    16.5886  -15.1356
            4   C8x C    17.8135  -13.0128
            5   C8y C    20.2250  -14.4237
            6   C8x C    19.0256  -16.5144
            7   C8x C    15.3829  -14.4237
            8   O1a O    16.5821  -16.5337
            9   C8x C    16.5886  -12.3137
            10  C8x C    21.4371  -15.1100
            11  O1a O    20.2185  -13.1020
            12  C8x C    20.2314  -17.2198
            13  C8x C    15.3829  -13.0128
            14  C8x C    21.4371  -16.5080
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 2
            14    9  13 2
            15   12  14 1


entry: C03210
name: --- - 2,2'-Iminodipropanoate - Alanopine
formula: C6H11NO4
kcf:
ATOM        11
            1   C1c C     5.7775  -11.8768
            2   C6a C     6.5000  -12.2867
            3   N1b N     5.0625  -12.2867
            4   C1a C     5.7775  -11.0418
            5   O6a O     6.5000  -13.1177
            6   O6a O     7.2191  -11.8768
            7   C1c C     4.3434  -11.8768
            8   C6a C     3.6250  -12.2867
            9   C1a C     4.3434  -11.0418
            10  O6a O     2.9059  -11.8768
            11  O6a O     3.6250  -13.1177
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2


entry: C03212
name: --- - 2,4-Dihydroxypteridine - Lumazine
formula: C6H4N4O2
kcf:
ATOM        12
            1   C8y C    17.7918  -14.7967
            2   C8y C    17.7918  -13.3936
            3   C8y C    19.0164  -15.4984
            4   N5x N    16.5737  -15.5047
            5   N5x N    19.0036  -12.6793
            6   N5x N    16.5737  -12.6985
            7   N5x N    20.2090  -14.7839
            8   O1a O    19.0292  -16.8888
            9   C8x C    15.3746  -14.7967
            10  C8y C    20.2283  -13.3873
            11  C8x C    15.3746  -13.3936
            12  O1a O    21.4399  -12.6985
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     5  10 2
            10    6  11 2
            11   10  12 1
            12    7  10 1
            13    9  11 1


entry: C03214
name: --- - 2-Amino-3-oxobutanoate - 2-Amino-acetoacetate
formula: C4H7NO3
kcf:
ATOM        8
            1   C1c C    18.4100  -15.1513
            2   C5a C    17.1999  -14.4562
            3   C6a C    19.6201  -14.4562
            4   N1a N    18.4100  -16.5544
            5   C1a C    15.9835  -15.1513
            6   O5a O    17.1999  -13.1932
            7   O6a O    20.8301  -15.1579
            8   O6a O    19.6201  -13.1932
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2


entry: C03215
name: --- - 2-Carboxy-D-arabinitol
formula: C6H12O7
kcf:
ATOM        13
            1   C1d C    -0.5966    0.2069
            2   C1c C     0.1207    0.6207
            3   C6a C    -0.1897   -0.5000
            4   C1b C    -1.3103    0.6207
            5   O1a O    -1.2276   -0.5034
            6   C1c C     0.8345    0.2069
            7   O1a O     0.1207    1.4448
            8   O6a O     0.2345   -1.2966
            9   O6a O    -0.6069   -1.2138
            10  O1a O    -2.0241    0.2069
            11  C1b C     1.5483    0.6207
            12  O1a O     0.8345   -0.6172
            13  O1a O     2.2621    0.2069
BOND        12
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    6  11 1
            11    6  12 1 #Up
            12   11  13 1


entry: C03216
name: --- - 2-Deoxy-D-ribosyl-base - 2-Deoxy-D-ribosyl-base1 - 2-Deoxy-D-ribosyl-base2
formula: C5H9O3R
kcf:
ATOM        9
            1   C1y C    -0.3414    0.2586
            2   C1y C    -0.0828   -0.5241
            3   O2x O     0.3276    0.7448
            4   C1b C    -1.1241    0.5138
            5   C1x C     0.7414   -0.5241
            6   O1a O    -0.5690   -1.1931
            7   C1y C     1.0000    0.2586
            8   O1a O    -1.7379   -0.0414
            9   R   R     1.7828    0.5138
BOND        9
            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     7   9 1 #Up
            9     5   7 1


entry: C03217
name: --- - 2-Hydroxy-3-oxoadipate
formula: C6H8O6
kcf:
ATOM        12
            1   C5a C    17.8644  -15.1177
            2   C1c C    16.6538  -14.4223
            3   C1b C    19.0814  -14.4223
            4   O5a O    17.8644  -16.5215
            5   C6a C    15.4431  -15.1177
            6   O1a O    16.6538  -13.0185
            7   C1b C    20.2920  -15.1177
            8   O6a O    14.2325  -14.4158
            9   O6a O    15.4431  -16.5215
            10  C6a C    21.5025  -14.4223
            11  O6a O    22.7131  -15.1242
            12  O6a O    21.5025  -13.0185
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2


entry: C03218
name: --- - 2-Methylaminoadenosine
formula: C11H16N6O4
kcf:
ATOM        21
            1   N4y N    21.0253  -14.2830
            2   C8y C    19.7363  -13.8761
            3   C1y C    20.1557  -16.7008
            4   C8x C    21.8148  -13.2037
            5   C8y C    19.7363  -12.5191
            6   N5x N    18.5646  -14.5606
            7   O2x O    19.0641  -15.9174
            8   C1y C    19.7425  -17.9836
            9   N5x N    21.0316  -12.1059
            10  C8y C    18.5646  -11.8469
            11  C8y C    17.3987  -13.8761
            12  C1y C    17.9847  -16.7008
            13  C1y C    18.3918  -17.9836
            14  O1a O    20.5320  -18.9991
            15  N5x N    17.3987  -12.5191
            16  N1a N    18.5583  -10.5085
            17  N1b N    16.2331  -14.5421
            18  C1b C    16.7080  -16.2814
            19  O1a O    17.5962  -18.9930
            20  C1a C    15.0736  -13.8637
            21  O1a O    15.7089  -17.1757
BOND        23
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   17  20 1
            20   18  21 1
            21    5   9 1
            22   11  15 1
            23   12  13 1


entry: C03219
name: --- - 2-Methylpropanal oxime - Isobutyraldehyde oxime
formula: C4H9NO
kcf:
ATOM        6
            1   C2b C    18.3001  -15.8332
            2   C1c C    17.1096  -15.1466
            3   N2b N    19.4843  -15.1466
            4   C1a C    15.9254  -15.8332
            5   C1a C    17.1096  -13.7799
            6   O1b O    20.8512  -15.8142
BOND        5
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 1
            5     3   6 1


entry: C03220
name: --- - 2-cis,6-trans-Farnesol
formula: C15H26O
kcf:
ATOM        16
            1   C2c C    17.8062  -14.0804
            2   C2b C    19.0217  -14.7813
            3   C1b C    16.5970  -14.7813
            4   C1a C    17.8062  -12.6781
            5   C1b C    20.2309  -14.0804
            6   C1b C    15.3878  -14.0804
            7   C1b C    21.4401  -14.7813
            8   C2b C    14.1723  -14.7813
            9   C2c C    21.4465  -16.1770
            10  C2c C    12.9631  -14.0804
            11  C2b C    22.6620  -16.8781
            12  C1a C    20.2373  -16.8781
            13  C1a C    11.7475  -14.7813
            14  C1a C    12.9631  -12.6781
            15  C1b C    23.8712  -16.1770
            16  O1a O    25.0867  -16.8781
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   15  16 1


entry: C03221
name: --- - 2-trans-Dodecenoyl-CoA - (2E)-Dodec-2-enoyl-CoA - (2E)-Dodecenoyl-CoA
formula: C33H56N7O17P3S
kcf:
ATOM        61
            1   N4y N    -0.5759    1.6379
            2   C1y C    -1.0586    1.5103
            3   C8y C    -0.1828    1.3276
            4   C8x C    -0.3931    2.1069
            5   C1y C    -1.2103    1.0448
            6   O2x O    -1.4621    1.8069
            7   C8y C     0.2414    1.6000
            8   N5x N    -0.1552    0.8276
            9   N5x N     0.1069    2.0828
            10  C1y C    -1.7172    1.0448
            11  O1a O    -0.9103    0.6414
            12  C1y C    -1.8690    1.5172
            13  C8y C     0.6897    1.3793
            14  C8x C     0.2966    0.6000
            15  O2b O    -1.9655    0.6897
            16  C1b C    -2.3379    1.6655
            17  N5x N     0.7172    0.8759
            18  N1a N     1.1207    1.6276
            19  P1b P    -2.4931    0.6931
            20  O2b O    -3.0103    1.3414
            21  O1c O    -2.9828    0.6793
            22  O1c O    -2.4966    0.1931
            23  O3b O    -2.5345    1.2345
            24  P1b P    -3.8448    0.9862
            25  O2c O    -3.8448   -0.0207
            26  O1c O    -3.8517    1.4759
            27  O3b O    -4.3448    0.9931
            28  P1b P    -3.8483   -1.0483
            29  O2b O    -3.3069   -1.0483
            30  O1c O    -3.8483   -1.5897
            31  O3b O    -4.3414   -1.0483
            32  C1b C    -2.8414   -0.7759
            33  C1d C    -2.3724   -1.0448
            34  C1c C    -1.9035   -0.7724
            35  C1a C    -2.3724   -1.5862
            36  C1a C    -2.3759   -0.5034
            37  C5a C    -1.4690   -1.0241
            38  O1a O    -1.9069   -0.2310
            39  N1b N    -1.0035   -0.7517
            40  O5a O    -1.4724   -1.5655
            41  C1b C    -0.5379   -1.0207
            42  C1b C    -0.0690   -0.7483
            43  C5a C     0.3966   -1.0172
            44  N1b N     0.8655   -0.7448
            45  O5a O     0.3931   -1.5586
            46  C1b C     1.3345   -1.0138
            47  C1b C     1.8000   -0.7414
            48  S2a S     2.2655   -1.0138
            49  C5a C     2.7345   -0.7379
            50  C2b C     3.2000   -1.0103
            51  O5a O     2.7310   -0.1931
            52  C2b C     3.6724   -0.7379
            53  C1b C     4.1448   -1.0103
            54  C1b C     4.6207   -0.7379
            55  C1b C     5.0931   -1.0138
            56  C1b C     5.5655   -0.7414
            57  C1b C     6.0379   -1.0138
            58  C1b C     6.5103   -0.7414
            59  C1b C     6.9828   -1.0172
            60  C1b C     7.4586   -0.7448
            61  C1a C     7.9310   -1.0172
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 2
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61    7   9 1
            62   10  12 1
            63   14  17 1


entry: C03223
name: --- - 3,4-Dihydroxyphthalate
formula: C8H6O6
kcf:
ATOM        14
            1   C8y C    18.4326  -14.3948
            2   C8y C    17.2074  -13.6957
            3   C8y C    18.4326  -15.8063
            4   C6a C    19.6386  -13.6892
            5   C8x C    16.0013  -14.3948
            6   C6a C    17.2074  -12.2271
            7   C8y C    17.2074  -16.5182
            8   O1a O    19.6452  -16.4991
            9   O6a O    20.8447  -14.3885
            10  O6a O    19.7023  -12.4371
            11  C8x C    16.0013  -15.8063
            12  O6a O    18.4134  -11.5343
            13  O6a O    15.9950  -11.5408
            14  O1a O    17.2074  -17.9103
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 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  11 2


entry: C03224
name: --- - 3,5-Dibromo-L-tyrosine
formula: C9H9Br2NO3
kcf:
ATOM        15
            1   C8y C    17.8546  -13.8204
            2   C8x C    17.8546  -15.2258
            3   C8x C    16.6425  -13.1176
            4   C1b C    19.0668  -13.1176
            5   C8y C    16.6425  -15.9350
            6   C8y C    15.4304  -13.8204
            7   C1c C    20.1370  -14.0397
            8   C8y C    15.4304  -15.2195
            9   X   Br   16.6683  -17.2891
            10  X   Br   14.2184  -13.1176
            11  C6a C    21.4587  -13.5689
            12  N1a N    20.1433  -15.4902
            13  O1a O    14.2184  -15.9350
            14  O6a O    22.5934  -14.3942
            15  O6a O    21.4974  -12.2214
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1 #Up
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 2


entry: C03225
name: --- - 3,5-Dinitro-L-tyrosine
formula: C9H9N3O7
kcf:
ATOM        19
            1   C8y C    17.5175  -15.6677
            2   C8y C    16.3882  -14.9974
            3   C8x C    18.6590  -15.0033
            4   N2b N    17.4716  -16.9360 #+
            5   C8y C    16.3882  -13.6868
            6   O1a O    15.2468  -15.6677
            7   C8y C    18.6590  -13.6868
            8   O3a O    18.7339  -18.1981
            9   O0  O    16.2155  -18.1981 #-
            10  C8x C    17.5175  -13.0284
            11  N2b N    15.2468  -13.0284 #+
            12  C1b C    19.7884  -13.0284
            13  O3a O    13.7610  -13.8378
            14  O0  O    15.2287  -11.3616 #-
            15  C1c C    20.7970  -13.8921
            16  C6a C    22.0289  -13.4512
            17  N1a N    20.7970  -15.2510
            18  O6a O    23.0919  -14.2243
            19  O6a O    22.0652  -12.1890
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 1 #Up
            17   16  18 1
            18   16  19 2
            19    7  10 2


entry: C03226
name: --- - 3-Demethylubiquinone-9
formula: C53H80O4
kcf:
ATOM        57
            1   C1b C    15.3547  -21.6356
            2   C2b C    16.5726  -20.9295
            3   C2c C    17.7905  -21.6356
            4   C1a C    19.0081  -20.9295
            5   C1a C    17.7905  -23.0407
            6   C1b C    10.4897  -21.6428
            7   C2b C    11.7077  -20.9366
            8   C2c C    12.9254  -21.6428
            9   C1b C    14.1432  -20.9366
            10  C1a C    12.9254  -23.0478
            11  C2y C     9.2698  -20.9300
            12  C5x C     8.0676  -21.6224
            13  C2y C     9.2667  -19.5389
            14  C2y C     6.8922  -20.9236
            15  O5x O     8.0619  -22.9837
            16  C5x C     8.0676  -18.8519
            17  C2y C     6.8922  -19.5389
            18  O2a O     5.6992  -21.5933
            19  O5x O     8.0619  -17.4847
            20  O1a O     5.6992  -18.8519
            21  C1a C     4.5248  -20.9061
            22  C1a C    10.4608  -18.8448
            23  C1b C    10.4897  -21.6428
            24  C2b C    11.7077  -20.9366
            25  C2c C    12.9254  -21.6428
            26  C1b C    14.1432  -20.9366
            27  C1a C    12.9254  -23.0478
            28  C1b C    10.4897  -21.6428
            29  C2b C    11.7077  -20.9366
            30  C2c C    12.9254  -21.6428
            31  C1b C    14.1432  -20.9366
            32  C1a C    12.9254  -23.0478
            33  C1b C    10.4897  -21.6428
            34  C2b C    11.7077  -20.9366
            35  C2c C    12.9254  -21.6428
            36  C1b C    14.1432  -20.9366
            37  C1a C    12.9254  -23.0478
            38  C1b C    10.4897  -21.6428
            39  C2b C    11.7077  -20.9366
            40  C2c C    12.9254  -21.6428
            41  C1b C    14.1432  -20.9366
            42  C1a C    12.9254  -23.0478
            43  C1b C    10.4897  -21.6428
            44  C2b C    11.7077  -20.9366
            45  C2c C    12.9254  -21.6428
            46  C1b C    14.1432  -20.9366
            47  C1a C    12.9254  -23.0478
            48  C1b C    10.4897  -21.6428
            49  C2b C    11.7077  -20.9366
            50  C2c C    12.9254  -21.6428
            51  C1b C    14.1432  -20.9366
            52  C1a C    12.9254  -23.0478
            53  C1b C    10.4897  -21.6428
            54  C2b C    11.7077  -20.9366
            55  C2c C    12.9254  -21.6428
            56  C1b C    14.1432  -20.9366
            57  C1a C    12.9254  -23.0478
BOND        57
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     3   5 1
            5    11  12 1
            6    11  13 2
            7    12  14 1
            8    12  15 2
            9    13  16 1
            10   14  17 2
            11   14  18 1
            12   16  19 2
            13   17  20 1
            14   18  21 1
            15   16  17 1
            16   13  22 1
            17    6   7 1
            18    7   8 2
            19    8   9 1
            20    8  10 1
            21    9   1 1
            22   23  24 1
            23   24  25 2
            24   25  26 1
            25   25  27 1
            26    6  26 1
            27   28  29 1
            28   29  30 2
            29   30  31 1
            30   30  32 1
            31   23  31 1
            32   33  34 1
            33   34  35 2
            34   35  36 1
            35   35  37 1
            36   28  36 1
            37   38  39 1
            38   39  40 2
            39   40  41 1
            40   40  42 1
            41   33  41 1
            42   43  44 1
            43   44  45 2
            44   45  46 1
            45   45  47 1
            46   38  46 1
            47   48  49 1
            48   49  50 2
            49   50  51 1
            50   50  52 1
            51   43  51 1
            52   53  54 1
            53   54  55 2
            54   55  56 1
            55   55  57 1
            56   48  56 1
            57   11  53 1


entry: C03227
name: --- - 3-Hydroxy-L-kynurenine
formula: C10H12N2O4
kcf:
ATOM        16
            1   C8y C    20.0361  -14.6174
            2   C8y C    20.0361  -15.9993
            3   C5a C    18.8551  -13.9265
            4   C8x C    21.2358  -13.9327
            5   C8y C    21.2358  -16.6966
            6   N1a N    18.8551  -16.6777
            7   C1b C    17.6742  -14.6112
            8   O5a O    18.8613  -12.5634
            9   C8x C    22.4230  -14.6174
            10  C8x C    22.4230  -15.9993
            11  O1a O    21.2420  -18.0598
            12  C1c C    16.4932  -14.1023
            13  C6a C    15.8086  -12.7393
            14  N1a N    15.1554  -15.2393
            15  O6a O    14.4455  -12.7455
            16  O6a O    16.4996  -11.5584
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 #Down
            14   13  15 1
            15   13  16 2
            16    9  10 1


entry: C03228
name: --- - 3-Hydroxycyclohexanone
formula: C6H10O2
kcf:
ATOM        8
            1   C1x C    19.0451  -14.7289
            2   C1y C    19.0451  -16.1366
            3   C5x C    17.8229  -14.0313
            4   C1x C    17.8229  -16.8470
            5   O1a O    20.2481  -16.8277
            6   C1x C    16.6198  -14.7289
            7   O5x O    17.8164  -12.6429
            8   C1x C    16.6198  -16.1366
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   8 1


entry: C03230
name: --- - 3-Indoleglycolaldehyde
formula: C10H9NO2
kcf:
ATOM        13
            1   C8y C    17.3592  -15.2571
            2   C8y C    19.6728  -15.2571
            3   C8y C    17.3592  -16.5930
            4   C8x C    16.1993  -14.5953
            5   C8x C    19.6728  -16.5930
            6   C1c C    20.6079  -14.3159
            7   N4x N    18.5190  -17.2611
            8   C8x C    16.1993  -17.2671
            9   C8x C    15.0578  -15.2571
            10  C4a C    20.5957  -12.9983
            11  O1a O    21.7555  -14.9718
            12  C8x C    15.0578  -16.5930
            13  O4a O    19.4481  -12.3485
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    6  11 1
            11    8  12 2
            12   10  13 2
            13    5   7 1
            14    9  12 1


entry: C03231
name: --- - 3-Methylglutaconyl-CoA - trans-3-Methylglutaconyl-CoA
formula: C27H42N7O19P3S
kcf:
ATOM        57
            1   N4y N    10.4310   -3.9639
            2   C1y C     9.7023   -4.1607
            3   C8y C    11.0273   -4.4339
            4   C8x C    10.7085   -3.2559
            5   O2x O     9.0846   -3.7079
            6   C1y C     9.4704   -4.8686
            7   C8y C    11.6725   -4.0198
            8   N5x N    11.0694   -5.1909
            9   N5x N    11.4655   -3.2911
            10  C1y C     8.4711   -4.1461
            11  C1y C     8.7065   -4.8686
            12  O1a O     9.9266   -5.4753
            13  C8y C    12.3454   -4.3600
            14  C8x C    11.7533   -5.5422
            15  C1b C     7.7630   -3.9253
            16  O2b O     8.3276   -5.4049
            17  N5x N    12.3917   -5.1212
            18  N1a N    13.0052   -3.9819
            19  O2b O     6.7389   -4.4167
            20  P1b P     7.5242   -5.4014
            21  P1b P     5.4767   -4.9564
            22  O1c O     6.7845   -5.4194
            23  O1c O     7.5208   -6.1592
            24  O3b O     7.4650   -4.5775
            25  O2c O     5.4767   -6.4815
            26  O1c O     5.4664   -4.2165
            27  O3b O     4.7232   -4.9460
            28  P1b P     5.4733   -8.0384
            29  O2b O     6.2939   -8.0384
            30  O1c O     5.4698   -8.8555
            31  O3b O     4.7266   -8.0384
            32  C1b C     6.9984   -7.6208
            33  C1d C     7.7107   -8.0315
            34  C1c C     8.4186   -7.6174
            35  C1a C     7.7107   -8.8520
            36  C1a C     7.7072   -7.2143
            37  C5a C     9.0777   -7.9997
            38  O1a O     8.4152   -6.7969
            39  N1b N     9.7823   -7.5863
            40  O5a O     9.0742   -8.8168
            41  C1b C    10.4945   -7.9962
            42  C1b C    11.1991   -7.5788
            43  C5a C    11.9038   -7.9893
            44  N1b N    12.6160   -7.5753
            45  O5a O    11.9003   -8.8099
            46  C1b C    13.3275   -7.9859
            47  C1b C    14.0320   -7.5719
            48  S2a S    14.7408   -7.9824
            49  C5a C    15.4454   -7.5684
            50  C1b C    16.1500   -7.9790
            51  O5a O    15.4419   -6.7478
            52  C2c C    16.8725   -7.5650
            53  C2b C    17.5840   -7.9824
            54  C1a C    16.8725   -6.7375
            55  C6a C    18.3020   -7.5565
            56  O6a O    19.0179   -7.9646
            57  O6a O    18.2981   -6.7280
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 2
            53   52  54 1
            54   53  55 1
            55   55  56 1
            56   55  57 2
            57    7   9 1
            58   10  11 1
            59   14  17 1


entry: C03232
formula: C3H5O7P
name:
--- 
- 3-Phosphonooxypyruvate
- 3-Phosphonooxypyruvic acid
- 3-Phosphohydroxypyruvate
- 3-Phosphohydroxypyruvic acid

kcf:
ATOM        11
            1   P1b P    15.9969  -15.0966
            2   O2b O    17.3933  -15.1030
            3   O1c O    14.6641  -15.0966
            4   O1c O    15.9969  -13.6938
            5   O3b O    16.0604  -16.4930
            6   C1b C    18.6030  -14.4017
            7   C5a C    19.8193  -15.1030
            8   C6a C    21.0289  -14.4017
            9   O5a O    19.8193  -16.5059
            10  O6a O    22.2388  -15.1095
            11  O6a O    21.0226  -13.0052
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 2


entry: C03233
name: --- - 4,5-Dihydroxyphthalate
formula: C8H6O6
kcf:
ATOM        14
            1   C8y C     0.4241   -0.0241
            2   C8y C    -0.2345    0.3517
            3   C8x C     0.4241   -0.7828
            4   C6a C     1.0724    0.3552
            5   C8x C    -0.8828   -0.0241
            6   C6a C    -0.2345    1.1035
            7   C8y C    -0.2345   -1.1655
            8   O6a O     1.7207   -0.0207
            9   O6a O     1.0690    1.1035
            10  C8y C    -0.8828   -0.7828
            11  O6a O     0.4138    1.4759
            12  O6a O    -0.8862    1.4724
            13  O1a O    -0.2345   -1.9138
            14  O1a O    -1.5345   -1.1517
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14    7  10 2


entry: C03235
name: --- - 4-Hydroxypheoxyacetate
formula: C8H8O4
kcf:
ATOM        12
            1   C8y C    -0.2138    0.1241
            2   C8x C    -0.2138   -0.6310
            3   C8x C    -0.8724    0.5000
            4   O2a O     0.4345    0.5034
            5   C8x C    -0.8724   -1.0172
            6   C8x C    -1.5207    0.1241
            7   C1b C     1.0862    0.1276
            8   C8y C    -1.5207   -0.6310
            9   C6a C     1.7345    0.5069
            10  O1a O    -2.1724   -1.0035
            11  O6a O     2.3828    0.1310
            12  O6a O     1.7448    1.2655
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12    6   8 1


entry: C03236
name: --- - 5'-Phosphodinucleotide
formula: C10H18O13P2R2
kcf:
ATOM        27
            1   C1y C    -0.5828    1.5759
            2   C1y C    -0.3379    0.8241
            3   O2x O     0.0483    2.0345
            4   C1b C    -1.3793    1.8310
            5   C1y C     0.4690    0.8241
            6   O2b O    -0.8207    0.1448
            7   C1y C     0.6966    1.5621
            8   O2b O    -1.5483    2.9586
            9   O1a O     0.9414    0.1828
            10  P1b P    -0.8241   -0.6828
            11  R   R     1.4552    1.8035
            12  P1b P    -2.3276    2.9552
            13  O2b O     0.0069   -0.6828
            14  O1c O    -0.8276   -1.5138
            15  O3b O    -1.6552   -0.6793
            16  O1c O    -2.3207    3.7379
            17  O1c O    -2.3310    2.1759
            18  O3b O    -3.1034    2.9586
            19  C1b C     0.1724   -1.8138
            20  C1y C     0.9621   -2.0724
            21  C1y C     1.2069   -2.8276
            22  O2x O     1.6035   -1.6138
            23  C1y C     2.0172   -2.8276
            24  O1a O     0.7207   -3.4931
            25  C1y C     2.2448   -2.0828
            26  O1a O     2.4862   -3.4655
            27  R   R     3.0345   -1.8207
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   20  19 1 #Up
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   23  26 1 #Down
            26   25  27 1 #Up
            27    5   7 1
            28   23  25 1


entry: C03237
name: --- - 5-Hydroxypentanoyl-CoA
formula: C26H44N7O18P3S
kcf:
ATOM        55
            1   N4y N     0.2103    2.0103
            2   C1y C    -0.4172    1.8414
            3   C8y C     0.7241    1.6069
            4   C8x C     0.4483    2.6207
            5   C1y C    -0.6138    1.2345
            6   O2x O    -0.9448    2.2276
            7   C8y C     1.2759    1.9586
            8   N5x N     0.7586    0.9517
            9   N5x N     1.1000    2.5897
            10  C1y C    -1.2759    1.2345
            11  O1a O    -0.2276    0.7103
            12  C1y C    -1.4759    1.8517
            13  C8y C     1.8586    1.6690
            14  C8x C     1.3448    0.6552
            15  O2b O    -1.6000    0.7724
            16  C1b C    -2.0862    2.0414
            17  N5x N     1.8931    1.0172
            18  N1a N     2.4207    1.9966
            19  P1b P    -2.2862    0.7759
            20  O2b O    -2.9621    1.6241
            21  O1c O    -2.9241    0.7586
            22  O1c O    -2.2931    0.1241
            23  O3b O    -2.3414    1.4828
            24  P1b P    -4.0483    1.1586
            25  O2c O    -4.0517   -0.1517
            26  O1c O    -4.0586    1.7966
            27  O3b O    -4.7000    1.1655
            28  P1b P    -4.0517   -1.4897
            29  O2b O    -3.3483   -1.4897
            30  O1c O    -4.0552   -2.1966
            31  O3b O    -4.6966   -1.4897
            32  C1b C    -2.7414   -1.1345
            33  C1d C    -2.1310   -1.4862
            34  C1c C    -1.5207   -1.1310
            35  C1a C    -2.1310   -2.1931
            36  C1a C    -2.1345   -0.7828
            37  C5a C    -0.9517   -1.4586
            38  O1a O    -1.5241   -0.4276
            39  N1b N    -0.3448   -1.1035
            40  O5a O    -0.9586   -2.1621
            41  C1b C     0.2621   -1.4552
            42  C1b C     0.8690   -1.1000
            43  C5a C     1.4759   -1.4517
            44  N1b N     2.0862   -1.0966
            45  O5a O     1.4724   -2.1552
            46  C1b C     2.7000   -1.4483
            47  C1b C     3.3069   -1.0931
            48  S2a S     3.9138   -1.4448
            49  C5a C     4.5207   -1.0897
            50  C1b C     5.1276   -1.4414
            51  O5a O     4.5207   -0.3759
            52  C1b C     5.7345   -1.0828
            53  C1b C     6.3414   -1.4379
            54  C1b C     6.9586   -1.0828
            55  O1a O     7.5759   -1.4379
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55    7   9 1
            56   10  12 1
            57   14  17 1


entry: C03238
name: --- - 5alpha-Cholestan-3-one
formula: C27H46O
kcf:
ATOM        28
            1   C1y C    18.4730  -15.4782
            2   C1y C    17.2779  -16.1779
            3   C1z C    18.4791  -14.0974
            4   C1x C    20.8628  -15.4906
            5   C1y C    16.0893  -15.4906
            6   C1x C    17.3027  -17.5896
            7   C1y C    19.6740  -13.4103
            8   C1x C    17.2718  -13.4164
            9   C1a C    18.5058  -12.6301
            10  C1x C    20.8691  -14.1098
            11  C1z C    14.9067  -16.1840
            12  C1x C    16.1140  -13.9118
            13  C1x C    16.1016  -18.2273
            14  C1c C    19.6803  -12.0606
            15  C1y C    14.9067  -17.5461
            16  C1x C    13.7303  -15.5093
            17  C1a C    14.8961  -14.5604
            18  C1b C    20.8505  -11.3918
            19  C1a C    18.1552  -11.3572
            20  C1x C    13.7303  -18.2334
            21  C1x C    12.5602  -16.1840
            22  C1b C    22.0145  -12.0730
            23  C5x C    12.5602  -17.5461
            24  C1b C    23.1785  -11.4042
            25  O5x O    11.3898  -18.2149
            26  C1c C    24.3424  -12.0791
            27  C1a C    25.5127  -11.4104
            28  C1a C    24.3424  -13.4288
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: C03239
name: --- - 6-Amino-2-oxohexanoate - 2-Oxo-6-aminocaproate
formula: C6H11NO3
kcf:
ATOM        10
            1   C5a C    19.6201  -15.1217
            2   C1b C    18.4100  -14.4200
            3   C6a C    20.8365  -14.4200
            4   O5a O    19.6201  -16.6582
            5   C1b C    17.1999  -15.1217
            6   O6a O    22.0466  -15.1217
            7   O6a O    20.8365  -13.0169
            8   C1b C    15.9835  -14.4200
            9   C1b C    14.7734  -15.1217
            10  N1a N    14.7734  -16.6582
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     9  10 1


entry: C03240
name: --- - 6-Deoxyerythronolide B
formula: C21H38O6
kcf:
ATOM        27
            1   C1y C    -1.3552   -0.3552
            2   C1y C    -1.3552    0.4759
            3   O7x O    -0.6379   -0.7690
            4   C1b C    -2.0759   -0.7586
            5   C1y C    -0.6379    0.8931
            6   C1a C    -2.0759    0.8931
            7   C7x C    -0.6379   -1.6000
            8   C1a C    -2.0828   -1.5931
            9   C1y C    -0.6379    1.7207
            10  O1a O     0.0793    0.4793
            11  C1y C     0.0828   -2.0138
            12  O7x O    -1.3552   -2.0138
            13  C5x C     0.0828    2.1345
            14  C1a C    -1.3552    2.1345
            15  C1y C     0.8000   -1.6000
            16  C1a C     0.0828   -2.8414
            17  C1y C     0.8000    1.7207
            18  O5x O     0.0828    2.9621
            19  C1y C     0.8000   -0.7690
            20  O1a O     1.5103   -2.0138
            21  C1x C     0.8000    0.8931
            22  C1a C     1.5172    2.1345
            23  C1y C     1.5172   -0.3552
            24  C1a C     0.0793   -0.3552
            25  C1y C     1.5172    0.4759
            26  O1a O     2.2276   -0.7690
            27  C1a C     2.2276    0.8931
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1
            17   13  18 2
            18   15  19 1
            19   15  20 1 #Down
            20   17  21 1
            21   17  22 1 #Down
            22   19  23 1
            23   19  24 1 #Down
            24   21  25 1
            25   23  26 1 #Down
            26   25  27 1 #Down
            27   23  25 1


entry: C03241
name: --- - 6-Hydroxyhexan-6-olide
formula: C6H10O3
kcf:
ATOM        9
            1   O7x O     0.7069    0.0069
            2   C1y C     0.3483   -0.7483
            3   C7x C     0.3483    0.7483
            4   C1x C    -0.4621   -0.9310
            5   O1a O     0.8690   -1.4000
            6   C1x C    -0.4621    0.9310
            7   O7x O     0.8655    1.3966
            8   C1x C    -1.1035   -0.4172
            9   C1x C    -1.1103    0.4172
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 2
            7     4   8 1
            8     6   9 1
            9     8   9 1


entry: C03242
formula: C20H34O2
name:
--- 
- (8Z,11Z,14Z)-Icosatrienoic acid
- Dihomo-gamma-linolenic acid
- (Z,Z,Z)-8,11,14-Eicosatrienoic acid
- (Z,Z,Z)-8,11,14-Icosatrienoic acid
- (Z,Z,Z)-8,11,14-Eicosatrienoate
- (Z,Z,Z)-8,11,14-Icosatrienoate
- 8,11,14-Eicosatrienoate
- 8,11,14-Icosatrienoate

kcf:
ATOM        22
            1   C2b C     1.0690   -0.1931
            2   C2b C     0.3759   -0.1862
            3   C1b C     1.6724    0.1552
            4   C1b C    -0.2241    0.1586
            5   C1b C     2.2690   -0.1931
            6   C2b C    -0.8241   -0.1897
            7   C1b C     2.8690    0.1552
            8   C2b C    -1.5172   -0.1862
            9   C1b C     3.4690   -0.1931
            10  C1b C    -2.1172    0.1586
            11  C1b C     4.0690    0.1552
            12  C2b C    -2.7172   -0.1897
            13  C1b C     4.6690   -0.1931
            14  C2b C    -3.4103   -0.1828
            15  C6a C     5.2690    0.1552
            16  C1b C    -4.0138    0.1621
            17  O6a O     5.8655   -0.1862
            18  O6a O     5.2655    0.8517
            19  C1b C    -4.6103   -0.1862
            20  C1b C    -5.2103    0.1586
            21  C1b C    -5.8103   -0.1862
            22  C1a C    -6.4103    0.1586
BOND        21
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1


entry: C03243
name: --- - 9,10-Phenanthroquinone - 9,10-Phenanthrenedione - Phenanthraquinone - Phenanthrenequinone
formula: C14H8O2
kcf:
ATOM        16
            1   C8y C    17.7055  -16.0216
            2   C8y C    19.1145  -16.0089
            3   C8y C    17.0074  -14.8157
            4   C8x C    17.0138  -17.2275
            5   C8y C    19.8126  -14.7967
            6   C8x C    19.8189  -17.2275
            7   C5x C    17.6865  -13.5973
            8   C8x C    15.6239  -14.8157
            9   C8x C    15.6112  -17.2337
            10  C5x C    19.0954  -13.5846
            11  C8x C    21.2215  -14.7840
            12  C8x C    21.2342  -17.2337
            13  O5x O    16.9884  -12.4041
            14  C8x C    14.9258  -16.0279
            15  O5x O    19.7745  -12.3787
            16  C8x C    21.9323  -16.0025
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 2
            14   10  15 2
            15   11  16 2
            16    7  10 1
            17    9  14 1
            18   12  16 1


entry: C03246
name: --- - ADPribose 2'-phosphate
formula: C15H24N5O17P3
kcf:
ATOM        40
            1   C1y C    24.6172  -15.9818
            2   N4y N    25.4956  -13.6816
            3   C1y C    24.2002  -17.2772
            4   O2x O    23.4798  -15.1603
            5   C8y C    24.1877  -13.2583
            6   C8x C    26.2918  -12.5695
            7   C1y C    22.8100  -17.2772
            8   O2b O    25.0155  -18.3832
            9   C1y C    22.3741  -15.9629
            10  C8y C    24.1939  -11.8808
            11  N5x N    22.9806  -13.9472
            12  N5x N    25.4956  -11.4700
            13  O1a O    22.0202  -18.3958
            14  P1b P    26.3865  -18.3767
            15  C1b C    21.0660  -15.5585
            16  C8y C    22.9933  -11.1793
            17  C8x C    21.8179  -13.1951
            18  O1c O    27.7578  -18.3767
            19  O1c O    26.3803  -17.0055
            20  O3b O    26.3803  -19.7542
            21  O2b O    19.6885  -15.5585
            22  N5x N    21.8628  -11.8682
            23  N1a N    22.9359   -9.9418
            24  P1b P    18.3172  -15.5585
            25  O2c O    16.9397  -15.5585
            26  O1c O    18.3172  -16.9360
            27  O3b O    18.3172  -14.1872
            28  P1b P    15.5685  -15.5585
            29  O2b O    14.1845  -15.5647
            30  O1c O    15.5685  -16.9360
            31  O3b O    15.5685  -14.1872
            32  C1y C    12.8829  -15.9945
            33  O2x O    11.7643  -15.1920
            34  C1y C    12.4594  -17.3089
            35  C1y C    10.6586  -15.9945
            36  C1y C    11.0757  -17.3089
            37  O1a O    13.2683  -18.4209
            38  C1b C     9.3506  -15.5647
            39  O1a O    10.2668  -18.4147
            40  O1a O     9.0726  -14.2188
BOND        43
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 2
            17   14  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23   21  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   32  29 1 #Up
            32   32  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1 #Down
            37   35  38 1 #Up
            38   36  39 1 #Down
            39   38  40 1
            40    7   9 1
            41   10  12 1
            42   17  22 1
            43   35  36 1


entry: C03248
name: --- - Acetylenedicarboxylate - Acetylenedicarboxylic acid - 2-Butynedioic acid
formula: C4H2O4
kcf:
ATOM        8
            1   C6a C    -1.0724   -0.2069
            2   C3b C    -0.3586   -0.6172
            3   O6a O    -1.7862   -0.6172
            4   O6a O    -1.0724    0.6172
            5   C3b C     0.3586   -0.2069
            6   C6a C     1.0724    0.2069
            7   O6a O     1.7862   -0.2069
            8   O6a O     1.0724    1.0310
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 3
            5     5   6 1
            6     6   7 1
            7     6   8 2


entry: C03251
name: --- - Aldohexose 6-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1c C    -0.4793   -0.1793
            2   C1c C    -1.1931    0.2345
            3   C1c C     0.2379    0.2345
            4   O1a O    -0.4793   -1.0035
            5   C1c C    -1.9069   -0.1793
            6   O1a O    -1.1931    1.0586
            7   C1b C     0.9517   -0.1793
            8   O1a O     0.2379    1.0586
            9   C4a C    -2.6207    0.2345
            10  O1a O    -1.9069   -1.0035
            11  O2b O     1.6655    0.2345
            12  O4a O    -3.3345   -0.1793
            13  P1b P     2.3793   -0.1793
            14  O1c O     3.0931    0.2345
            15  O1c O     2.1655    0.6172
            16  O3b O     2.3793   -1.0035
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2


entry: C03252
name: --- - Aliphatic hydroxy acid
formula: C2H3O3R
kcf:
ATOM        6
            1   C6a C    19.1820  -15.1289
            2   C1c C    18.0505  -14.4729
            3   O6a O    19.1759  -16.5109
            4   O6a O    20.3133  -14.4729
            5   O1a O    18.0505  -13.1669
            6   R   R    16.8017  -15.2877
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1


entry: C03254
name: --- - Aryl dialkyl phosphate
formula: C6O4PR7
kcf:
ATOM        18
            1   P1b P     4.3514  -11.8801
            2   O2b O     5.0652  -11.4663
            3   O2b O     3.6376  -11.4663
            4   O2b O     4.3514  -12.7042
            5   O3b O     4.1376  -11.0835
            6   C8y C     5.7790  -11.8801
            7   R   R     2.9204  -11.8801
            8   R   R     3.6342  -13.1180
            9   C8y C     5.7790  -12.7042
            10  C8y C     6.4962  -11.4663
            11  C8y C     6.4962  -13.1180
            12  C8y C     7.2066  -11.8801
            13  C8y C     7.2066  -12.7042
            14  R   R     6.4979  -10.6413
            15  R   R     5.0646  -13.1168
            16  R   R     6.4979  -13.9430
            17  R   R     7.9219  -13.1153
            18  R   R     7.9219  -11.4689
BOND        18
            1     2   6 1
            2     3   7 1
            3     4   8 1
            4     6   9 2
            5     6  10 1
            6     9  11 1
            7    10  12 2
            8    11  13 2
            9    12  13 1
            10   10  14 1
            11    1   2 1
            12    9  15 1
            13    1   3 1
            14   11  16 1
            15    1   4 1
            16   13  17 1
            17    1   5 2
            18   12  18 1


entry: C03256
name: --- - Cetraxate benzyl ester
formula: C24H29NO4
kcf:
ATOM        29
            1   C1y C     1.0417   -2.8334
            2   C1x C     1.0417   -3.6584
            3   C1x C     0.3255   -4.0709
            4   C1y C    -0.3865   -3.6584
            5   C1x C    -0.3865   -2.8334
            6   C1x C     0.3255   -2.4209
            7   C1b C    -1.1013   -4.0703
            8   N1a N    -1.8154   -3.6573
            9   C7a C     1.7560   -2.4205
            10  O7a O     2.4706   -2.8326
            11  O7a O     1.7555   -1.5955
            12  C8y C     3.1849   -2.4198
            13  C8x C     3.8958   -2.8317
            14  C8x C     4.6101   -2.4188
            15  C8y C     4.6097   -1.5938
            16  C8x C     3.8950   -1.1817
            17  C8x C     3.1807   -1.5945
            18  C1b C     5.3209   -1.1792
            19  C1b C     6.0334   -1.5875
            20  C7a C     6.7459   -1.1750
            21  O7a O     7.4584   -1.5834
            22  O7a O     6.7441   -0.3500
            23  C1b C     8.1715   -1.1686
            24  C8y C     8.8873   -1.5789
            25  C8x C     8.8855   -2.3996
            26  C8x C     9.6013   -2.8099
            27  C8x C    10.3144   -2.3952
            28  C8x C    10.3119   -1.5702
            29  C8x C     9.5961   -1.1599
BOND        31
            1     7   8 1
            2    12  13 2
            3    13  14 1
            4    14  15 2
            5    15  16 1
            6    16  17 2
            7    17  12 1
            8     2   3 1
            9    15  18 1
            10    1   9 1 #Up
            11   18  19 1
            12    3   4 1
            13   19  20 1
            14    9  10 1
            15   20  21 1
            16    4   5 1
            17   20  22 2
            18   21  23 1
            19    9  11 2
            20   23  24 1
            21    5   6 1
            22   10  12 1
            23    6   1 1
            24    4   7 1 #Down
            25    1   2 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  24 1


entry: C03263
name: --- - Coproporphyrinogen III
formula: C36H44N4O8
kcf:
ATOM        48
            1   C8y C    -0.5690   -1.2448
            2   C8y C    -0.3862   -1.7138
            3   C1x C    -1.2759   -1.0828
            4   N4x N    -0.0793   -0.7034
            5   C8y C     0.2241   -1.7103
            6   C1b C    -0.8069   -2.3345
            7   C8y C    -1.4966   -0.3897
            8   C8y C     0.4759   -1.2034
            9   C1a C     0.6207   -2.3448
            10  C1b C    -0.4793   -3.0103
            11  C8y C    -2.0759   -0.1586
            12  N4x N    -1.0069    0.1414
            13  C1x C     1.3035   -1.0103
            14  C6a C    -0.9000   -3.6310
            15  C8y C    -2.1103    0.4103
            16  C1b C    -2.6862   -0.5966
            17  C8y C    -1.5690    0.6517
            18  C8y C     1.3966   -0.2690
            19  O6a O    -1.6448   -3.5759
            20  O6a O    -0.5690   -4.3035
            21  C1a C    -2.7483    0.8000
            22  C1b C    -3.3690   -0.2862
            23  C1x C    -1.4103    1.3828
            24  C8y C     1.8552   -0.0345
            25  N4x N     0.8276    0.2483
            26  C6a C    -3.9793   -0.7241
            27  C8y C    -0.6897    1.6172
            28  C8y C     1.8517    0.5931
            29  C1b C     2.4931   -0.4276
            30  C8y C     1.3207    0.8034
            31  O6a O    -4.6586   -0.4138
            32  O6a O    -3.9000   -1.4690
            33  N4x N    -0.1310    1.1103
            34  C8y C    -0.5379    2.1897
            35  C1a C     2.4724    1.0138
            36  C1b C     3.1517   -0.0724
            37  C1x C     1.0862    1.5103
            38  C8y C     0.3621    1.6586
            39  C8y C     0.2310    2.1379
            40  C1a C    -0.9759    2.8000
            41  C6a C     3.7931   -0.4655
            42  C1b C     0.7034    2.7172
            43  O6a O     3.7690   -1.2138
            44  O6a O     4.4517   -0.1034
            45  C1b C     1.4448    2.5966
            46  C6a C     1.9172    3.1793
            47  O6a O     2.6586    3.0552
            48  O6a O     1.6517    3.8793
BOND        52
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 2
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   28  35 1
            35   29  36 1
            36   30  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 1
            40   36  41 1
            41   39  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1
            46   46  47 1
            47   46  48 2
            48    5   8 2
            49   15  17 2
            50   28  30 2
            51   37  38 1
            52   38  39 2


entry: C03264
name: --- - D-2-Hydroxyisocaproate
formula: C6H12O3
kcf:
ATOM        9
            1   C1c C    19.0106  -14.4002
            2   C1b C    17.8087  -15.0971
            3   C6a C    20.2189  -15.0971
            4   O1a O    19.0106  -13.0065
            5   C1c C    16.6069  -14.4002
            6   O6a O    20.2445  -16.5483
            7   O6a O    21.4209  -14.3937
            8   C1a C    15.3984  -15.0971
            9   C1a C    16.6069  -13.0065
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 1


entry: C03267
name: --- - beta-D-Fructose 2-phosphate - beta-D-Fructofuranose 2-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1z C    18.3887  -14.1171
            2   O2x O    17.2726  -13.3746
            3   C1y C    17.9796  -15.4397
            4   O2b O    20.1393  -15.2802
            5   C1b C    19.0665  -12.9264
            6   C1y C    16.1812  -14.1623
            7   C1y C    16.6090  -15.4397
            8   O1a O    18.7732  -16.5436
            9   P1b P    21.5470  -15.2802
            10  O1a O    20.5300  -12.9264
            11  C1b C    14.8975  -13.7530
            12  O1a O    15.8462  -16.5498
            13  O1c O    22.8989  -15.2802
            14  O1c O    21.5470  -16.4860
            15  O3b O    21.5470  -13.9984
            16  O1a O    14.0789  -14.8382
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1 #Up
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1
            16    6   7 1


entry: C03268
name: --- - D-Mannosylglycoprotein - Glycoprotein D-mannose
formula: C34H57N5O23
kcf:
ATOM        62
            1   C1y C     0.4103    0.4793
            2   C1y C     0.4138   -0.1517
            3   O2a O     0.9414    0.7897
            4   O2x O    -0.1345    0.7897
            5   C1y C    -0.1241   -0.4586
            6   N1b N     0.9517   -0.4586
            7   C1y C     1.4759    1.1000
            8   C1y C    -0.6724    0.4690
            9   C1y C    -0.6690   -0.1483
            10  O1a O    -0.1241   -1.0759
            11  C5a C     0.9517   -1.0759
            12  C1y C     1.4724    1.7207
            13  C1y C     2.0172    0.7897
            14  C1b C    -1.2103    0.7759
            15  O2a O    -1.2034   -0.4586
            16  C1a C     1.4897   -1.3862
            17  O5a O     0.4172   -1.3862
            18  O2x O     2.0103    2.0379
            19  C1b C     0.9345    2.0241
            20  C1y C     2.5448    1.0931
            21  O1a O     2.0172    0.1724
            22  O1a O    -1.2138    1.3931
            23  C1y C    -1.7345   -0.7724
            24  C1y C     2.5517    1.7276
            25  O1a O     0.9310    2.6448
            26  N1b N     3.0931    0.7897
            27  O2x O    -2.2759   -0.4621
            28  C1y C    -1.7276   -1.4000
            29  N1b N     3.0862    2.0379
            30  C5a C     3.0931    0.1724
            31  C1y C    -2.8138   -0.7793
            32  C1y C    -2.2690   -1.7069
            33  O1a O    -1.1931   -1.7069
            34  C5a C     3.6241    1.7345
            35  C1a C     3.6310   -0.1379
            36  O5a O     2.5586   -0.1379
            37  C1b C    -3.3517   -0.4724
            38  C1y C    -2.8103   -1.3966
            39  O1a O    -2.2690   -2.3276
            40  C1b C     4.1586    2.0448
            41  O5a O     3.6276    1.1138
            42  O2a O    -3.8897   -0.7621
            43  O1a O    -3.3448   -1.7069
            44  C1c C     4.6966    1.7414
            45  C1y C    -4.4276   -1.0724
            46  N1b N     4.7000    1.1207
            47  C5a C     5.2276    2.0517
            48  O2x O    -4.9655   -0.7621
            49  C1y C    -4.4276   -1.6897
            50  C5a C     5.2379    0.8172
            51  N1a N     5.2379    2.6483
            52  O5a O     5.7655    1.7483
            53  C1y C    -5.5035   -1.0724
            54  C1y C    -4.9655   -2.0000
            55  O1a O    -3.9172   -2.1517
            56  C1a C     5.7690    1.1276
            57  O5a O     5.2414    0.1966
            58  C1y C    -5.5035   -1.6897
            59  C1b C    -6.0310   -0.7621
            60  O1a O    -4.9655   -2.6172
            61  O1a O    -6.0310   -2.0000
            62  O1a O    -6.5069   -1.1621
BOND        65
            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     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   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1
            24   19  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1 #Up
            37   31  38 1
            38   32  39 1 #Up
            39   34  40 1
            40   34  41 2
            41   37  42 1
            42   38  43 1 #Down
            43   40  44 1
            44   45  42 1 #Up
            45   44  46 1 #Up
            46   44  47 1
            47   45  48 1
            48   45  49 1
            49   46  50 1
            50   47  51 1
            51   47  52 2
            52   48  53 1
            53   49  54 1
            54   49  55 1 #Up
            55   50  56 1
            56   50  57 2
            57   53  58 1
            58   53  59 1 #Up
            59   54  60 1 #Up
            60   58  61 1 #Down
            61   59  62 1
            62    8   9 1
            63   20  24 1
            64   32  38 1
            65   54  58 1


entry: C03269
name: --- - D-galacto-Hexodialdose
formula: C6H10O6
kcf:
ATOM        12
            1   C1y C    -0.4345    0.3034
            2   C1y C    -0.4345   -0.3000
            3   O2x O     0.0897    0.6034
            4   C4a C    -0.9586    0.6034
            5   C1y C     0.0897   -0.6069
            6   O1a O    -0.9586   -0.6000
            7   C1y C     0.6138    0.3034
            8   O4a O    -0.9655    1.2069
            9   C1y C     0.6138   -0.3000
            10  O1a O     0.0828   -1.2103
            11  O1a O     1.1310    0.6069
            12  O1a O     1.1310   -0.6069
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 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1


entry: C03272
formula: C45H79N2O23R
name:
--- 
- Globoside
- Globoside I
- N-Acetyl-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D- glucosylceramide
- N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D- glucosylceramide

kcf:
ATOM        71
            1   C1c C    13.9092  -10.3914
            2   C1c C    14.6405  -10.7949
            3   N1b N    13.9023   -9.5594
            4   C1b C    13.1917  -10.8122
            5   C2b C    15.3531  -10.3776
            6   O1a O    14.6474  -11.6305
            7   C5a C    14.6081   -9.1344
            8   O2a O    12.4672  -10.4052
            9   C2b C    16.0776  -10.7811
            10  O5a O    14.6012   -8.3057
            11  R   R    15.3324   -9.5456
            12  C1b C    16.7986  -10.3638
            13  C1b C    17.5223  -10.7674
            14  C1b C    18.2432  -10.3500
            15  C1b C    18.9677  -10.7536
            16  C1b C    19.6879  -10.3362
            17  C1b C    20.4124  -10.7357
            18  C1b C    21.1292  -10.3148
            19  C1b C    21.8570  -10.7219
            20  C1b C    22.5738  -10.3010
            21  C1b C    23.3017  -10.7081
            22  C1b C    24.0193  -10.2872
            23  C1b C    24.7464  -10.6943
            24  C1a C    25.4639  -10.2734
            25  C1y C     4.5754  -16.5844
            26  C1y C     4.5754  -17.4158
            27  O2a O     5.2990  -16.1818
            28  O2x O     3.8518  -16.1741
            29  C1y C     3.8518  -17.8378
            30  N1b N     5.2914  -17.8378
            31  C1y C     5.2914  -15.3538
            32  C1y C     3.1401  -16.5919
            33  C1y C     3.1401  -17.4158
            34  O1a O     3.8518  -18.6693
            35  C5a C     6.0039  -18.2439
            36  C1y C     6.0150  -14.9283
            37  C1y C     4.5789  -14.9283
            38  C1b C     2.4124  -16.1741
            39  O1a O     2.4199  -17.8378
            40  C1a C     6.7198  -17.8302
            41  O5a O     6.0115  -19.0794
            42  C1y C     6.0150  -14.1044
            43  O1a O     6.7350  -15.3538
            44  C1y C     4.5789  -14.1044
            45  O1a O     3.8595  -15.3538
            46  O1a O     1.6930  -16.5844
            47  O2a O     6.7350  -13.7018
            48  O2x O     5.2914  -13.7018
            49  C1b C     3.8595  -13.7018
            50  C1y C     7.4475  -13.2917
            51  O1a O     3.2370  -14.2352
            52  C1y C     7.4475  -12.4560
            53  C1y C     8.1635  -13.7018
            54  O2x O     8.1635  -12.0534
            55  C1b C     6.7350  -12.0534
            56  C1y C     8.8871  -13.2917
            57  O1a O     8.1635  -14.5375
            58  C1y C     8.8871  -12.4560
            59  O1a O     6.1083  -12.5833
            60  O1a O     9.5913  -13.7018
            61  O2a O     9.5913  -12.0534
            62  C1y C    10.3113  -11.6391
            63  C1y C    10.3113  -10.8076
            64  C1y C    11.0273  -12.0534
            65  O2x O    11.0273  -10.4051
            66  C1b C     9.5988  -10.4051
            67  C1y C    11.7585  -11.6391
            68  O1a O    11.0273  -12.8815
            69  C1y C    11.7585  -10.8076
            70  O1a O     8.9652  -10.9349
            71  O1a O    12.4634  -12.0534
BOND        74
            1    22  23 1
            2    23  24 1
            3     1   2 1
            4     1   3 1 #Down
            5     1   4 1
            6     2   5 1
            7     2   6 1 #Up
            8     3   7 1
            9     4   8 1
            10    5   9 2
            11    7  10 2
            12    7  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   25  26 1
            25   25  27 1 #Up
            26   25  28 1
            27   26  29 1
            28   26  30 1 #Down
            29   31  27 1 #Up
            30   28  32 1
            31   29  33 1
            32   29  34 1 #Up
            33   30  35 1
            34   31  36 1
            35   31  37 1
            36   32  38 1 #Up
            37   33  39 1 #Up
            38   35  40 1
            39   35  41 2
            40   36  42 1
            41   36  43 1 #Down
            42   37  44 1
            43   37  45 1 #Up
            44   38  46 1
            45   42  47 1 #Down
            46   42  48 1
            47   44  49 1 #Up
            48   50  47 1 #Up
            49   49  51 1
            50   50  52 1
            51   50  53 1
            52   52  54 1
            53   52  55 1 #Up
            54   53  56 1
            55   53  57 1 #Up
            56   54  58 1
            57   55  59 1
            58   56  60 1 #Down
            59   58  61 1 #Up
            60   62  61 1 #Down
            61   62  63 1
            62   62  64 1
            63   63  65 1
            64   63  66 1 #Up
            65   64  67 1
            66   64  68 1 #Up
            67   65  69 1
            68   66  70 1
            69   67  71 1 #Down
            70   69   8 1 #Up
            71   32  33 1
            72   44  48 1
            73   56  58 1
            74   67  69 1


entry: C03273
name: --- - 5-Oxopentanoate - Glutarate semialdehyde
formula: C5H8O3
kcf:
ATOM        8
            1   C1b C    17.2231  -13.7525
            2   C1b C    18.4324  -14.4537
            3   C6a C    16.0075  -14.4537
            4   C1b C    19.6414  -13.7525
            5   O6a O    16.0075  -15.8558
            6   O6a O    14.7982  -13.7525
            7   C4a C    20.8572  -14.4537
            8   O4a O    22.0663  -13.7525
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 2


entry: C03274
name: --- - Glycerophosphoglycerol
formula: C6H15O8P
kcf:
ATOM        15
            1   P1b P    17.7298  -15.4438
            2   O2b O    19.1277  -15.4438
            3   O2b O    17.7362  -14.0523
            4   O1c O    16.3319  -15.4438
            5   O3b O    17.7298  -16.8481
            6   C1b C    20.3385  -16.1459
            7   C1b C    17.7362  -12.6481
            8   C1c C    20.3385  -17.6137
            9   C1c C    16.5251  -11.9524
            10  C1b C    19.1277  -18.3159
            11  O1a O    21.5561  -18.3159
            12  C1b C    16.5251  -10.5482
            13  O1a O    15.3142  -12.6481
            14  O1a O    19.1277  -19.7201
            15  O1a O    17.7362   -9.8460
BOND        14
            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
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1


entry: C03277
formula: C6H6N2O3
name:
--- 
- Imidazol-5-yl-pyruvate
- 3-(Imidazol-5-yl)pyruvate
- Imidazole pyruvate
- Imidazole pyruvic acid

kcf:
ATOM        11
            1   C8y C    19.5885  -14.4960
            2   C1b C    18.4474  -15.1420
            3   C8x C    19.5885  -13.1798
            4   N4x N    20.7175  -15.1482
            5   C5a C    17.3063  -14.4900
            6   N5x N    21.8587  -13.1798
            7   C8x C    21.8587  -14.4960
            8   C6a C    16.1712  -15.1420
            9   O5a O    17.3063  -13.1738
            10  O6a O    16.1712  -16.5282
            11  O6a O    15.0360  -14.4840
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     8  10 1
            10    8  11 2
            11    6   7 2


entry: C03279
name: --- - Inorganic triphosphate
formula: P3H5O10
kcf:
ATOM        13
            1   O2c O    17.0137  -14.7700
            2   P1b P    18.4100  -14.7700
            3   P1b P    15.6111  -14.7700
            4   O2c O    19.8126  -14.7700
            5   O1c O    18.4100  -13.3674
            6   O3b O    18.4100  -16.1663
            7   O1c O    14.2084  -14.7700
            8   O1c O    15.6111  -13.3674
            9   O3b O    15.6111  -16.1663
            10  P1b P    21.2089  -14.7700
            11  O1c O    22.6116  -14.7700
            12  O1c O    21.2089  -13.3674
            13  O3b O    21.2089  -16.1663
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2


entry: C03280
name: --- - Inosine-5'-carboxylate
formula: C11H12N4O7
kcf:
ATOM        22
            1   N4y N    21.8941  -14.5379
            2   C8y C    20.5899  -14.1176
            3   C1y C    21.0100  -16.4442
            4   C8x C    22.6968  -13.4404
            5   C8y C    20.5899  -12.7381
            6   N5x N    19.3922  -14.8201
            7   O2x O    19.9001  -15.6477
            8   C1y C    20.5899  -17.7484
            9   N5x N    21.9005  -12.3180
            10  C8y C    19.3922  -12.0609
            11  C8x C    18.2069  -14.1176
            12  C1y C    18.8027  -16.4442
            13  C1y C    19.2166  -17.7484
            14  O1a O    21.3926  -18.7821
            15  N4x N    18.2069  -12.7381
            16  O5x O    19.3859  -10.7640
            17  C1b C    17.5110  -16.0178
            18  O1a O    18.4139  -18.7821
            19  O7a O    16.4888  -16.9270
            20  C6a C    15.3288  -16.2058
            21  O6a O    15.3090  -14.8450
            22  O6a O    14.1311  -16.8579
BOND        24
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    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 2
            22    5   9 1
            23   11  15 1
            24   12  13 1


entry: C03281
name: --- - Kanamycin A 3'-phosphate - Kanamycin 3'-phosphate
formula: C18H37N4O14P
kcf:
ATOM        37
            1   O2a O    23.1000  -18.4800
            2   C1y C    24.3600  -17.7800
            3   O2x O    25.5500  -18.4800
            4   C1y C    26.7400  -17.7800
            5   C1y C    26.7400  -16.3800
            6   C1y C    25.5500  -15.6800
            7   C1y C    24.3600  -16.3800
            8   C1b C    28.0000  -18.4800
            9   N1a N    28.0000  -19.8800
            10  O1a O    23.1000  -15.6800
            11  C1y C    23.1700  -19.8800
            12  C1y C    24.3600  -20.5800
            13  C1x C    24.3600  -21.9800
            14  C1y C    23.1700  -22.6800
            15  C1y C    21.9800  -21.9800
            16  C1y C    21.9800  -20.5800
            17  N1a N    25.5500  -19.8800
            18  N1a N    23.1700  -24.0800
            19  O1a O    20.7200  -19.9500
            20  O2a O    20.7900  -22.7500
            21  C1y C    19.5300  -23.4500
            22  C1y C    19.5300  -24.8500
            23  C1y C    18.3400  -25.5500
            24  C1y C    17.1500  -24.8500
            25  C1y C    17.1500  -23.4500
            26  O2x O    18.3400  -22.7500
            27  O1a O    20.7900  -25.5500
            28  O1a O    15.8900  -25.5500
            29  C1b C    15.8900  -22.7500
            30  O1a O    14.7000  -23.4500
            31  O2b O    25.4800  -14.2800
            32  O1a O    27.9300  -15.6800
            33  N1a N    18.3400  -26.9500
            34  P1b P    25.4800  -12.8800
            35  O1c O    26.8800  -12.8800
            36  O3b O    24.0800  -12.8800
            37  O1c O    25.4800  -11.4800
BOND        39
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   13  14 1
            25   29  30 1
            26   14  15 1
            27    6  31 1 #Up
            28   15  16 1
            29    5  32 1 #Down
            30   16  11 1
            31    2   1 1 #Down
            32   12  17 1 #Up
            33    4   8 1 #Up
            34   14  18 1 #Up
            35   23  33 1 #Up
            36   31  34 1
            37   34  35 1
            38   34  36 2
            39   34  37 1


entry: C03283
name: --- - L-2,4-Diaminobutanoate - alpha,gamma-Diaminobutyrate - L-2,4-Diaminobutyrate
formula: C4H10N2O2
kcf:
ATOM        8
            1   C1c C    19.0626  -15.1176
            2   C1b C    17.8523  -14.4224
            3   C6a C    20.2793  -14.4224
            4   N1a N    19.0626  -16.5210
            5   C1b C    16.6420  -15.1176
            6   O6a O    21.4896  -15.1242
            7   O6a O    20.2728  -13.0190
            8   N1a N    15.4253  -14.4224
BOND        7
            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


entry: C03284
formula: C4H9NO2
name:
--- 
- L-3-Amino-isobutanoate
- (S)-3-Amino-isobutyrate
- L-3-Amino-isobutyrate
- (S)-3-Amino-isobutanoate
- (S)-3-Amino-2-methylpropanoate

kcf:
ATOM        7
            1   C1c C    -0.1034   -0.1759
            2   C6a C     0.6138    0.2345
            3   C1b C    -0.8172    0.2345
            4   C1a C    -0.1034   -1.0035
            5   O6a O     1.3276   -0.1759
            6   O6a O     0.6138    1.0621
            7   N1a N    -1.5310   -0.1759
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C03287
name: --- - L-Glutamyl 5-phosphate - L-Glutamate 5-phosphate
formula: C5H10NO7P
kcf:
ATOM        14
            1   P1b P    14.8001  -14.9119
            2   O7a O    16.2054  -14.9182
            3   O1c O    14.7365  -13.5064
            4   O1c O    14.8001  -16.3106
            5   O3b O    13.4012  -14.9119
            6   C7a C    17.4044  -14.2284
            7   C1b C    18.6033  -14.9440
            8   O7a O    17.4044  -12.8168
            9   C1b C    19.9119  -14.4735
            10  C1c C    21.0723  -15.2600
            11  C6a C    22.3745  -14.7958
            12  N1a N    21.0659  -16.6974
            13  O6a O    23.5220  -15.6015
            14  O6a O    22.3745  -13.4098
BOND        13
            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   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   11  14 2


entry: C03289
name: --- - L-xylo-Hexulonolactone - L-xylo-Hex-3-ulono-1,4-lactone
formula: C6H8O6
kcf:
ATOM        12
            1   C1y C    21.7824  -16.0477
            2   C5x C    22.2439  -17.3562
            3   O7x O    22.9092  -15.2196
            4   C1c C    20.4798  -15.6545
            5   C1y C    23.6361  -17.3562
            6   O5x O    21.4103  -18.5086
            7   C7x C    24.0351  -16.0536
            8   C1b C    20.1564  -14.2671
            9   O1a O    19.4387  -16.5630
            10  O1a O    24.5097  -18.4936
            11  O7x O    25.3912  -15.5906
            12  O1a O    18.8108  -13.8473
BOND        12
            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     4   8 1
            8     4   9 1 #Up
            9     5  10 1 #Up
            10    7  11 2
            11    8  12 1
            12    5   7 1


entry: C03290
name: --- - L-threo-3-Phenylserine
formula: C9H11NO3
kcf:
ATOM        13
            1   C8y C    17.2014  -14.7636
            2   C1c C    18.4137  -14.0542
            3   C8x C    17.2014  -16.1821
            4   C8x C    15.9699  -14.0608
            5   C1c C    19.6259  -14.7571
            6   O1a O    18.4073  -12.7952
            7   C8x C    15.9699  -16.8977
            8   C8x C    14.7577  -14.7636
            9   C6a C    20.8382  -14.0479
            10  N1a N    19.7023  -16.2263
            11  C8x C    14.7577  -16.1821
            12  O6a O    22.0568  -14.7507
            13  O6a O    20.8640  -12.8218
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13    8  11 1


entry: C03291
name: --- - L-Xylulose 5-phosphate
formula: C5H11O8P
kcf:
ATOM        14
            1   C1c C    17.1501  -14.0524
            2   C1c C    17.1501  -15.4490
            3   C5a C    17.1501  -12.6494
            4   O1a O    18.5531  -14.0524
            5   C1b C    17.1501  -16.8520
            6   O1a O    15.7535  -15.4490
            7   C1b C    17.1501  -11.2527
            8   O5a O    18.5531  -12.6494
            9   O2b O    18.3665  -17.5471
            10  O1a O    18.3665  -10.5513
            11  P1b P    19.7568  -17.5471
            12  O1c O    21.0898  -17.5471
            13  O1c O    19.7568  -16.1506
            14  O3b O    19.7503  -18.9503
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2


entry: C03292
name: --- - Mercaptoacetyl-Phe-Leu
formula: C17H24N2O4S
kcf:
ATOM        24
            1   C1c C    19.4848  -13.9800
            2   C5a C    18.7900  -15.1738
            3   C1b C    20.8872  -13.9864
            4   N1b N    18.5815  -12.9441
            5   N1b N    17.0466  -15.1928
            6   O5a O    19.5859  -16.1402
            7   C8y C    21.3356  -12.6851
            8   C5a C    18.5179  -11.2955
            9   C1c C    15.8655  -15.8938
            10  C8x C    20.6218  -11.5102
            11  C8x C    22.7126  -12.6662
            12  C1b C    17.3241  -10.6069
            13  O5a O    19.7055  -10.6069
            14  C1b C    15.8908  -17.3025
            15  C6a C    14.6653  -15.2055
            16  C8x C    21.2788  -10.2470
            17  C8x C    23.3821  -11.4345
            18  S1a S    16.1366  -11.2955
            19  C1c C    17.0657  -17.9405
            20  O6a O    14.6843  -13.7653
            21  O6a O    13.4842  -15.9003
            22  C8x C    22.6684  -10.1896
            23  C1a C    17.0593  -19.3239
            24  C1a C    18.1395  -17.2836
BOND        24
            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     9   5 1 #Up
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   16  22 1
            22   19  23 1
            23   19  24 1
            24   17  22 2


entry: C03293
name: --- - N-Adenylylanthranilate
formula: C17H19N6O8P
kcf:
ATOM        32
            1   N4y N    24.2192  -14.0761
            2   C8y C    22.9185  -13.6653
            3   C1y C    23.1302  -16.0239
            4   C8x C    25.0158  -12.9869
            5   C8y C    22.9185  -12.2963
            6   N5x N    21.7300  -14.3561
            7   O2x O    22.0286  -15.2336
            8   C1y C    22.7132  -17.3182
            9   N5x N    24.2255  -11.8731
            10  C8y C    21.7300  -11.6179
            11  C8x C    20.5600  -13.6653
            12  C1y C    20.9397  -16.0239
            13  C1y C    21.3504  -17.3182
            14  O1a O    23.5098  -18.3435
            15  N5x N    20.5600  -12.2963
            16  N1a N    21.7300  -10.2674
            17  C1b C    19.6515  -15.6007
            18  O1a O    20.5475  -18.3373
            19  O2b O    18.6434  -16.5030
            20  P1b P    17.2866  -16.4969
            21  N1b N    15.3825  -16.5030
            22  O1c O    17.2929  -15.1464
            23  O3b O    17.2866  -17.8535
            24  C8y C    14.2001  -17.1689
            25  C8y C    13.0239  -16.4844
            26  C8x C    14.1876  -18.5380
            27  C8x C    11.8415  -17.1502
            28  C6a C    13.0301  -15.1276
            29  C8x C    12.9990  -19.2164
            30  C8x C    11.8291  -18.5131
            31  O6a O    14.2125  -14.4619
            32  O6a O    11.8601  -14.4494
BOND        35
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 2
            27   25  28 1
            28   26  29 1
            29   27  30 1
            30   28  31 1
            31   28  32 2
            32    5   9 1
            33   11  15 1
            34   12  13 1
            35   29  30 2


entry: C03294
name: --- - N-Formylmethionyl-tRNA
formula: C16H26NO12PSR2(C5H8O6PR)n
kcf:
ATOM        46
            1   C1y C    -0.0207    1.3483
            2   C1y C     0.1966    0.6966
            3   O2x O     0.5310    1.7414
            4   C1b C    -0.7034    1.5655
            5   C1y C     0.8897    0.6966
            6   O2b O    -0.2241    0.1103
            7   C1y C     1.0862    1.3345
            8   O2b O    -0.8517    2.5448
            9   O1a O     1.3000    0.1414
            10  P1b P    -0.2276   -0.6034
            11  R   R     1.7448    1.5448
            12  P1b P    -1.5241    2.5414
            13  O2b O     0.4931   -0.6034
            14  O1c O    -0.2310   -1.3241
            15  O3b O    -0.9448   -0.6000
            16  O2b O    -1.5172    3.2138
            17  O1c O    -1.5276    1.8655
            18  O3b O    -2.1966    2.5448
            19  C1b C     0.6345   -1.5793
            20  C1y C    -1.1207    3.7621
            21  C1y C     1.3172   -1.8035
            22  C1y C    -1.3345    4.4000
            23  C1y C    -0.4276    3.7621
            24  C1y C     1.5310   -2.4552
            25  O2x O     1.8690   -1.4069
            26  O2x O    -0.7862    4.8000
            27  C1b C    -1.9759    4.6069
            28  C1y C    -0.2276    4.3931
            29  O1a O    -0.0207    3.2069
            30  C1y C     2.2276   -2.4552
            31  O7a O     1.1069   -3.0310
            32  C1y C     2.4241   -1.8138
            33  O1a O    -2.4759    4.1517
            34  R   R     0.4310    4.5931
            35  O1a O     2.6379   -3.0069
            36  C7a C     0.4241   -2.9586
            37  R   R     3.1069   -1.5862
            38  C1c C     0.0172   -3.5138
            39  O7a O     0.1448   -2.3276
            40  C1b C    -0.6690   -3.4379
            41  N1b N     0.2931   -4.1448
            42  C1b C    -1.0759   -3.9931
            43  C4a C    -0.1138   -4.7000
            44  S2a S    -1.7586   -3.9207
            45  O4a O     0.1655   -5.3276
            46  C1a C    -2.1655   -4.4759
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   20  16 1 #Down
            20   21  19 1 #Up
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   24  31 1 #Down
            31   25  32 1
            32   27  33 1
            33   28  34 1 #Up
            34   30  35 1 #Down
            35   31  36 1
            36   32  37 1 #Up
            37   36  38 1
            38   36  39 2
            39   38  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43   42  44 1
            44   43  45 2
            45   44  46 1
            46    5   7 1
            47   26  28 1
            48   30  32 1


entry: C03296
formula: C10H18N4O5
name:
--- 
- N2-Succinyl-L-arginine
- (2S)-2-(3-Carboxypropanoylamino)-5- (diaminomethylideneamino)pentanoic acid

kcf:
ATOM        19
            1   C1c C    29.3682  -23.7800
            2   N1b N    29.4254  -25.4989
            3   C1b C    28.2223  -23.0098
            4   C6a C    30.6604  -23.3216
            5   C5a C    29.4318  -26.8866
            6   C1b C    26.9173  -23.4745
            7   O6a O    31.7935  -24.1238
            8   O6a O    30.6604  -21.9532
            9   C1b C    28.2351  -27.5740
            10  O5a O    30.6287  -27.5803
            11  C1b C    25.7588  -22.7361
            12  C1b C    27.0320  -26.8866
            13  N1b N    24.5494  -23.3790
            14  C6a C    25.8352  -27.5740
            15  C2c C    23.3589  -22.6597
            16  O6a O    25.8415  -28.9617
            17  O6a O    24.6384  -26.8801
            18  N1a N    22.1750  -23.2963
            19  N2a N    23.3781  -21.2402
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   15  19 2


entry: C03297
name: --- - N3'-Acetylgentamicin C
formula: C21H39N5O8R2
kcf:
ATOM        36
            1   C1y C     3.9988  -12.0038
            2   C1y C     4.0230  -11.1637
            3   O2a O     3.2587  -12.3975
            4   C1y C     4.7113  -12.4431
            5   C1y C     4.7596  -10.7656
            6   O1a O     3.3112  -10.7242
            7   C1y C     2.5366  -12.8197
            8   C1x C     5.4473  -12.0417
            9   N1a N     4.6906  -13.2832
            10  O2a O     4.7837   -9.9290
            11  C1y C     5.4714  -11.2085
            12  C1y C     2.5366  -13.6564
            13  O2x O     1.8103  -12.3975
            14  C1y C     5.5100   -9.5111
            15  N1b N     6.2081  -10.8112
            16  C1y C     1.8103  -14.0742
            17  O1a O     3.2587  -14.0742
            18  C1x C     1.0840  -12.8197
            19  O2x O     6.2357   -9.9290
            20  C1y C     5.5100   -8.6745
            21  C1z C     1.0840  -13.6564
            22  N1b N     1.8138  -14.9109
            23  C1y C     6.9585   -9.5111
            24  C1x C     6.2357   -8.2557
            25  N1a N     4.7837   -8.2523
            26  C1a C     0.8668  -14.4654
            27  O1a O     0.3620  -14.0742
            28  C1a C     1.0875  -15.3331
            29  C1x C     6.9585   -8.6745
            30  C1c C     7.6841   -9.9290
            31  R   R     8.4103   -9.5111
            32  R   R     8.4103  -11.0169
            33  C5a C     6.8781  -11.2423
            34  N1b N     7.6573  -10.6779
            35  C1a C     6.8667  -12.0792
            36  O5a O     7.4083  -11.0875
BOND        38
            1     2   5 1
            2     2   6 1 #Up
            3     7   3 1 #Down
            4     4   8 1
            5     4   9 1 #Up
            6     5  10 1 #Down
            7     5  11 1
            8     7  12 1
            9     7  13 1
            10   14  10 1 #Down
            11   11  15 1 #Up
            12   12  16 1
            13   12  17 1 #Down
            14   13  18 1
            15   14  19 1
            16   14  20 1
            17   16  21 1
            18   16  22 1 #Up
            19   19  23 1
            20   20  24 1
            21   20  25 1 #Down
            22   21  26 1
            23   21  27 1 #Up
            24   22  28 1
            25   23  29 1
            26   23  30 1 #Up
            27   30  34 1
            28   30  31 1
            29   34  32 1
            30    8  11 1
            31   18  21 1
            32   24  29 1
            33   15  33 1
            34    1   2 1
            35    1   3 1 #Up
            36   33  35 1
            37    1   4 1
            38   33  36 2


entry: C03298
name: --- - Nalpha-Methylhistidine - N-Methyl-L-histidine
formula: C7H11N3O2
kcf:
ATOM        12
            1   C8y C    12.1482   -8.9384
            2   C1b C    11.4447   -8.5349
            3   C8x C    12.1482   -9.6763
            4   N5x N    13.4309   -8.9384
            5   C1c C    10.7378   -8.9384
            6   N4x N    12.7861  -10.0453
            7   C8x C    13.4309   -9.6763
            8   C6a C    10.0378   -8.5349
            9   N1b N    10.7378   -9.7522
            10  O6a O     9.3309   -8.9384
            11  O6a O    10.0378   -7.7177
            12  C1a C    10.0233  -10.1647
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1 #Down
            9     8  10 1
            10    8  11 2
            11    6   7 1
            12    9  12 1


entry: C03299
name: --- - O-Decanoyl-L-carnitine
formula: C17H33NO4
kcf:
ATOM        22
            1   C1c C    27.5676  -16.1828
            2   O7a O    26.3601  -16.8826
            3   C1b C    28.7810  -16.8769
            4   C1b C    27.5676  -14.7885
            5   C7a C    25.1584  -16.1944
            6   N1d N    28.7866  -18.2709 #+
            7   C6a C    28.7692  -14.0827
            8   C1b C    23.9509  -16.8885
            9   O7a O    25.1526  -14.7944
            10  C1a C    30.0638  -18.8956
            11  C1a C    27.5793  -18.9709
            12  C1a C    29.2096  -19.7175
            13  O0  O    29.9825  -14.7768 #-
            14  O6a O    28.7692  -12.6884
            15  C1b C    22.7493  -16.2002
            16  C1b C    21.5417  -16.9002
            17  C1b C    20.3342  -16.2059
            18  C1b C    19.1326  -16.9059
            19  C1b C    17.9251  -16.2118
            20  C1b C    16.7176  -16.9118
            21  C1b C    15.5158  -16.2236
            22  C1a C    14.3083  -16.9176
BOND        21
            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 1
            13    7  14 2
            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


entry: C03300
name: --- - O-beta-D-Xylosylzeatin - O-beta-D-Xyloxylzeatin
formula: C15H21N5O5
kcf:
ATOM        25
            1   C8y C    21.4156  -16.8606
            2   C8y C    21.4097  -18.2696
            3   C8y C    22.6266  -16.1735
            4   N5x N    20.0764  -16.4239
            5   N4x N    20.0705  -18.7004
            6   N5x N    22.6266  -18.9683
            7   N5x N    23.8377  -16.8663
            8   N1b N    22.6266  -14.7761
            9   C8x C    19.2555  -17.5650
            10  C8x C    23.8377  -18.2696
            11  C1b C    21.4156  -14.0715
            12  C2b C    21.4156  -12.6742
            13  C2c C    20.2103  -11.9755
            14  C1b C    18.9934  -12.6742
            15  C1a C    20.2103  -10.5781
            16  O2a O    17.7765  -11.9755
            17  C1y C    16.5655  -12.6683
            18  C1y C    16.5655  -14.0715
            19  O2x O    15.3602  -11.9755
            20  C1y C    15.3602  -14.7702
            21  O1a O    17.7765  -14.7702
            22  C1x C    14.1433  -12.6683
            23  C1y C    14.1433  -14.0715
            24  O1a O    15.3602  -16.1676
            25  O1a O    12.9264  -14.7702
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   17  16 1 #Up
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   19  22 1
            22   20  23 1
            23   20  24 1 #Up
            24   23  25 1 #Down
            25    5   9 1
            26    7  10 1
            27   22  23 1


entry: C03303
name: --- - Peptidylamidoglycolate
formula: C6H8N2O5R2(C2H2NOR)n
kcf:
ATOM        20
            1   N1b N    -0.1655    0.1483
            2   C1c C     0.5517   -0.2621
            3   C5a C    -0.8828   -0.2621
            4   C5a C     1.3724    0.1483
            5   R   R     0.5517   -1.0931
            6   C1c C    -1.6655    0.1483
            7   O5a O    -0.8828   -1.0931
            8   N1b N     2.0931   -0.2621
            9   O5a O     1.3724    0.9793
            10  N1b N    -2.3828   -0.2621
            11  R   R    -1.6655    0.9793
            12  C1c C     2.8103    0.1483
            13  C5a C    -3.0966    0.1517
            14  C6a C     3.5276   -0.2621
            15  R   R     2.8103    0.9793
            16  C1b C    -3.8103   -0.2586
            17  O5a O    -3.0931    0.9759
            18  O6a O     4.2483    0.1483
            19  O6a O     3.5276   -1.0931
            20  O1a O    -4.5241    0.1552
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1 #Up
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   14  19 2
            19   16  20 1


entry: C03305
name: --- - Prolyl-2-naphthylamide
formula: C15H16N2O
kcf:
ATOM        18
            1   C8y C    16.3766  -14.9678
            2   C8y C    16.3766  -13.5911
            3   C8x C    17.5900  -15.6655
            4   C8x C    15.1823  -15.6719
            5   C8x C    17.5774  -12.8870
            6   C8x C    15.1823  -12.9058
            7   C8x C    18.7332  -14.9363
            8   C8x C    13.9940  -14.9678
            9   C8y C    18.7843  -13.5785
            10  C8x C    13.9940  -13.5911
            11  N1b N    20.3998  -12.7235
            12  C5a C    21.5817  -13.4024
            13  C1y C    21.5881  -14.7162
            14  O5a O    22.8139  -12.7235
            15  C1x C    22.6693  -15.5587
            16  N1x N    20.4440  -15.3576
            17  C1x C    22.2229  -16.7971
            18  C1x C    20.8399  -16.7845
BOND        20
            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    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18    7   9 2
            19    8  10 1
            20   17  18 1


entry: C03306
name: --- - Protein L-isoaspartate
formula: C5H5N2O4R2
kcf:
ATOM        13
            1   C1c C     4.5549   -4.4496
            2   C6a C     3.8174   -4.8255
            3   C1b C     5.2889   -4.8255
            4   N1b N     4.5549   -3.5555
            5   O0  O     3.1151   -4.3902 #-
            6   O6a O     3.8174   -5.6286
            7   C5a C     5.9781   -4.3764
            8   C5a C     3.8422   -3.1449
            9   O5a O     5.9885   -3.5555
            10  O5a O     3.1254   -3.5589
            11  R   R     3.8422   -2.3137
            12  N1b N     6.6925   -4.7725
            13  R   R     7.3954   -4.3495
BOND        12
            1     1   3 1
            2     1   4 1 #Up
            3     2   5 1
            4     2   6 2
            5     3   7 1
            6     4   8 1
            7     7   9 2
            8     8  10 2
            9     8  11 1
            10    7  12 1
            11    1   2 1
            12   12  13 1


entry: C03309
name: --- - Strictosidine aglycone
formula: C21H24N2O4
kcf:
ATOM        27
            1   C1y C     9.6875   -5.3833
            2   N1x N    10.3915   -4.9779
            3   C1x C    10.3909   -4.1711
            4   C1x C     9.6944   -3.7663
            5   C1y C    10.3870   -7.9578
            6   C1y C    10.3870   -7.1682
            7   C1y C    11.0626   -8.3598
            8   C2b C     9.7070   -8.3495
            9   C2y C    11.0626   -6.7732
            10  C1b C     9.6904   -6.7648
            11  O1a O    11.0669   -9.1658
            12  O2x O    11.7495   -7.9578
            13  C2a C     9.0306   -7.9509
            14  C2x C    11.7495   -7.1682
            15  C7a C    11.0592   -5.9940
            16  O7a O    11.7391   -5.6030
            17  O7a O    10.3801   -5.6065
            18  C1a C    12.4155   -5.9940
            19  C8y C     8.9869   -4.9729
            20  C8y C     8.9939   -4.1642
            21  N4x N     8.2882   -5.3776
            22  C8y C     7.5883   -4.9608
            23  C8y C     7.5993   -4.1545
            24  C8x C     6.9092   -3.7439
            25  C8x C     6.2040   -4.1355
            26  C8x C     6.1931   -4.9460
            27  C8x C     6.8873   -5.3566
BOND        30
            1     5   8 1
            2     6   9 1
            3     6  10 1
            4     7  11 1 #Up
            5     7  12 1
            6     8  13 2
            7     9  14 2
            8     9  15 1
            9    15  16 1
            10   15  17 2
            11   16  18 1
            12   12  14 1
            13   10   1 1
            14   19  20 2
            15   20   4 1
            16    3   4 1
            17   22  21 1
            18   21  19 1
            19   20  23 1
            20    1  19 1
            21    1   2 1
            22    2   3 1
            23    5   6 1
            24    5   7 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  22 1


entry: C03311
name: --- - Thien-2-ylacetonitrile
formula: C6H5NS
kcf:
ATOM        8
            1   C8y C    -0.0828    0.1414
            2   C1b C     0.5690    0.5138
            3   C8x C    -0.0828   -0.6103
            4   S2x S    -0.7310    0.5207
            5   C3b C     1.2172    0.1379
            6   C8x C    -1.3759   -0.6103
            7   C8x C    -1.3759    0.1414
            8   N3a N     1.8655   -0.2379
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 3
            8     6   7 2


entry: C03312
name: --- - Urate D-ribonucleotide
formula: C10H13N4O10P
kcf:
ATOM        25
            1   N4y N    19.3758  -14.4165
            2   C8y C    21.6977  -14.4165
            3   C1y C    18.0962  -16.2204
            4   C8y C    19.3758  -13.0759
            5   C8y C    21.6977  -13.0759
            6   N4x N    22.8616  -15.0931
            7   O2x O    17.0174  -15.4465
            8   C1y C    17.6877  -17.4879
            9   N4x N    20.5397  -12.3994
            10  O5x O    18.3001  -12.4116
            11  C8y C    22.8616  -12.4116
            12  C8y C    24.0073  -14.4165
            13  C1y C    15.9571  -16.2204
            14  C1y C    16.3593  -17.4879
            15  O1a O    18.3978  -18.5604
            16  N4x N    24.0073  -13.0759
            17  O5x O    22.8616  -11.1591
            18  O5x O    25.2290  -15.1447
            19  C1b C    14.6956  -15.8060
            20  O1a O    15.5732  -18.5544
            21  O2b O    14.4275  -14.5079
            22  P1b P    13.0929  -14.5019
            23  O1c O    11.7704  -14.5019
            24  O1c O    13.0929  -13.1795
            25  O3b O    13.0868  -15.8304
BOND        27
            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 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 2
            18   13  19 1 #Up
            19   14  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25    5   9 1
            26   12  16 1
            27   13  14 1


entry: C03313
name: --- - Vitamin K hydroquinone
formula: C31H48O2
kcf:
ATOM        33
            1   C8y C     8.7625  -14.1360
            2   C8y C     8.7625  -15.5433
            3   C8y C     9.9862  -13.4153
            4   C8x C     7.5457  -13.4358
            5   C8y C     9.9998  -16.2502
            6   C8x C     7.5457  -16.2569
            7   C8y C    11.2166  -14.1224
            8   O1a O     9.9795  -12.0216
            9   C8x C     6.3356  -14.1360
            10  C8y C    11.1963  -15.6180
            11  O1a O     9.9931  -17.6439
            12  C8x C     6.3356  -15.5433
            13  C1b C    12.4200  -13.4222
            14  C1a C    12.4336  -16.2433
            15  C2b C    13.6368  -14.1155
            16  C2c C    14.8402  -13.4086
            17  C1b C    16.0502  -14.1019
            18  C1a C    14.8333  -12.0149
            19  C1b C    17.2534  -13.4019
            20  C1b C    18.4635  -14.0952
            21  C1c C    19.6669  -13.3883
            22  C1b C    20.8768  -14.0816
            23  C1a C    19.6600  -11.9946
            24  C1b C    22.0802  -13.3814
            25  C1b C    23.2903  -14.0680
            26  C1c C    24.5003  -13.3678
            27  C1b C    25.7104  -14.0611
            28  C1a C    24.4934  -11.9741
            29  C1b C    26.9136  -13.3610
            30  C1b C    28.1237  -14.0475
            31  C1c C    29.3271  -13.3474
            32  C1a C    30.5372  -14.0408
            33  C1a C    29.3202  -11.9538
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1 #Down
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1 #Down
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 1
            33    7  10 1
            34    9  12 1


entry: C03314
name: --- - Xanthine-8-carboxylate
formula: C6H4N4O4
kcf:
ATOM        14
            1   C8y C    17.8555  -14.1142
            2   C8y C    17.8555  -15.4553
            3   N4x N    20.1778  -14.1142
            4   C8y C    16.6973  -13.4499
            5   N5x N    19.0197  -16.1318
            6   N4x N    16.6973  -16.1318
            7   C8y C    20.1778  -15.4553
            8   N4x N    15.5454  -14.1142
            9   O5x O    16.7613  -12.1972
            10  C8y C    15.5454  -15.4553
            11  C6a C    21.3298  -16.1196
            12  O5x O    14.3934  -16.1136
            13  O6a O    21.3238  -17.5823
            14  O6a O    22.4697  -15.4491
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    7  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 2
            14    5   7 2
            15    8  10 1


entry: C03317
name: --- - alpha-Amino acid ester
formula: C2H3NO2R2
kcf:
ATOM        7
            1   C7a C    -0.1897    0.3310
            2   C1c C    -0.1897   -0.4448
            3   O7a O     0.4759    0.7172
            4   O7a O    -0.8621    0.7172
            5   N1a N    -0.8621   -0.8276
            6   R   R     0.4759   -0.8276
            7   R   R     1.1414    0.3345
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1


entry: C03319
name: --- - dTDP-6-deoxy-L-mannose - dTDP-L-rhamnose
formula: C16H26N2O15P2
kcf:
ATOM        35
            1   C1y C     8.8171  -11.5191
            2   N4y N     9.2378  -10.3122
            3   O2x O     8.1516  -11.0467
            4   C1x C     8.5620  -12.2949
            5   C8y C     8.5413   -9.8984
            6   C8x C     9.9585   -9.8984
            7   C1y C     7.5033  -11.5191
            8   C1y C     7.7447  -12.2949
            9   N4x N     8.5413   -9.0777
            10  O5x O     7.8344  -10.2984
            11  C8y C     9.9585   -9.0777
            12  C1b C     6.7309  -11.2674
            13  O1a O     7.2689  -12.9467
            14  C8y C     9.2447   -8.6674
            15  C1a C    10.6551   -8.6674
            16  O2b O     6.1240  -11.8087
            17  O5x O     9.2378   -7.8605
            18  P1b P     5.3102  -11.8018
            19  O2c O     4.4999  -11.8018
            20  O1c O     5.3102  -10.9949
            21  O3b O     5.3102  -12.6156
            22  P1b P     3.6895  -11.8018
            23  O2b O     2.8792  -11.8087
            24  O1c O     3.6895  -10.9949
            25  O3b O     3.6895  -12.6156
            26  C1y C     2.1723  -12.2087
            27  C1y C     2.1723  -13.0225
            28  O2x O     1.4654  -11.8087
            29  C1y C     1.4654  -13.4294
            30  O1a O     2.8792  -13.4294
            31  C1y C     0.7620  -12.2087
            32  C1y C     0.7620  -13.0225
            33  O1a O     1.4654  -14.2398
            34  C1a C     0.0689  -11.8087
            35  O1a O     0.0689  -13.4294
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Down
            33   31  34 1 #Down
            34   32  35 1 #Up
            35    7   8 1
            36   11  14 1
            37   31  32 1


entry: C03323
formula: (C12H20O11)n
name:
--- 
- (2,1-beta-D-Fructosyl)n
- (2,1-beta-D-Fructosyl)n+1
- Inulin
- (1,2-beta-D-Fructosyl)n
- (1,2-beta-D-Fructosyl)m
- (1,2-beta-D-Fructosyl)n+1
- (1,2-beta-D-Fructosyl)m-1

kcf:
ATOM        25
            1   C1z C    -0.0103   -1.0103
            2   O2a O     0.5759   -0.4345
            3   O2x O    -0.6862   -0.5241
            4   C1y C    -0.2655   -1.7966
            5   C1b C     0.7034   -1.4172
            6   C1b C     1.0276    0.6862
            7   C1y C    -1.3586   -1.0103
            8   C1y C    -1.1000   -1.7966
            9   O1a O     0.2172   -2.4690
            10  O1a O     0.7034   -2.2448
            11  C1z C     0.6690    1.4276
            12  C1b C    -2.1483   -0.7586
            13  O1a O    -1.5862   -2.4690
            14  Z   *     1.8552   -2.6552
            15  O2x O     0.3862    2.2069
            16  C1y C     0.0138    0.9172
            17  O1a O     1.4793    1.5724
            18  O1a O    -2.7586   -1.3103
            19  C1y C    -0.4448    2.1862
            20  C1y C    -0.6759    1.3862
            21  O1a O     0.0345    0.0897
            22  Z   *     1.7552    3.0793
            23  C1b C    -0.9552    2.8379
            24  O1a O    -1.4552    1.1035
            25  O1a O    -1.7724    2.7207
BOND        26
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10   11   6 1 #Down
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1
            22   19  23 1 #Up
            23   20  24 1 #Down
            24   23  25 1
            25    7   8 1
            26   19  20 1


entry: C03325
name: --- - (6S)-Hydroxyhyoscyamine - (6S)-6-Hydroxyhyoscyamine
formula: C17H23NO4
kcf:
ATOM        22
            1   C1y C    12.7946  -18.3652
            2   O7a O    13.4118  -18.9066
            3   C7a C    14.1325  -18.9032
            4   C1c C    14.4877  -18.2756
            5   O7a O    14.4773  -19.5342
            6   C8y C    15.2153  -18.2721
            7   C1b C    14.1256  -17.6514
            8   C8x C    15.5773  -18.8997
            9   C8x C    15.5705  -17.6445
            10  O1a O    14.4842  -17.0239
            11  C8x C    16.3015  -18.8963
            12  C8x C    16.2911  -17.6411
            13  C8x C    16.6567  -18.2687
            14  C1y C    11.0601  -17.2445
            15  N1y N    10.3222  -16.9342
            16  C1x C    12.2394  -17.2376
            17  C1x C    10.4084  -17.8893
            18  C1y C    11.0567  -17.9893
            19  C1y C    10.4084  -18.3686
            20  C1x C    12.1463  -17.9893
            21  C1a C    10.3166  -16.1083
            22  O1a O     9.6083  -18.1500
BOND        24
            1     7  10 1
            2     8  11 1
            3     9  12 2
            4    11  13 2
            5    12  13 1
            6     1   2 1 #Down
            7     2   3 1
            8     3   4 1
            9     3   5 2
            10    4   6 1
            11    4   7 1
            12    6   8 2
            13   14  15 1
            14   14  16 1
            15   14  17 1
            16   15  18 1
            17   16   1 1
            18   17  19 1
            19   18  20 1
            20   18  19 1
            21    1  20 1
            22   15  21 1
            23    6   9 1
            24   19  22 1


entry: C03326
name: --- - (Ac)2-L-Lys-D-Ala-D-Ala - (Ac)2-L-lysyl-D-alanyl-D-alanine
formula: C16H28N4O6
kcf:
ATOM        26
            1   C1c C    17.1448  -14.6332
            2   C5a C    18.3991  -14.1907
            3   C1b C    16.0503  -13.8831
            4   N1b N    17.1940  -16.0929
            5   N1b N    19.3399  -14.8485
            6   O5a O    18.3991  -12.8747
            7   C1b C    14.7835  -14.3381
            8   C5a C    16.0626  -16.8062
            9   C1c C    21.0678  -14.0614
            10  C1b C    13.9350  -13.3112
            11  C1a C    16.0109  -18.1837
            12  O5a O    14.8819  -16.1790
            13  C5a C    22.1192  -14.9161
            14  C1a C    21.0739  -12.6594
            15  C1b C    12.6991  -13.7540
            16  N1b N    22.1192  -16.4596
            17  O5a O    23.2569  -14.2151
            18  N1b N    11.8505  -12.7395
            19  C1c C    23.8901  -17.2159
            20  C5a C    12.3055  -11.4850
            21  C6a C    23.8964  -18.6487
            22  C1a C    25.1692  -16.4411
            23  C1a C    11.6415  -10.3043
            24  O5a O    13.7259  -11.1100
            25  O6a O    22.8510  -19.3188
            26  O6a O    25.0831  -19.2573
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   19  16 1 #Down
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 2


entry: C03328
name: --- - (R)-2-(n-Propyl)-malate
formula: C7H12O5
kcf:
ATOM        12
            1   C1d C    19.0156  -13.7241
            2   C1b C    17.8044  -14.4200
            3   C1b C    19.0092  -15.1159
            4   C6a C    20.2335  -14.4200
            5   O1a O    19.0285  -12.3196
            6   C6a C    16.5930  -13.7241
            7   C1b C    17.7915  -15.8117
            8   O6a O    20.2335  -15.8246
            9   O6a O    21.4447  -13.7241
            10  O6a O    16.5930  -12.3196
            11  O6a O    15.3816  -14.4264
            12  C1a C    17.7850  -17.2099
BOND        11
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1


entry: C03329
formula: C20H21NO4
comment: (-)-form
name:
--- 
- (S)-Canadine
- (S)-Tetrahydroberberine
- (13aS)-5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-Benzo[g]-1,3- benzodioxolo[5,6-a]quinolizine

kcf:
ATOM        25
            1   C1y C    -0.2552    0.2655
            2   C8y C    -0.9793    0.6655
            3   N1y N     0.4586    0.6828
            4   C1x C    -0.2517   -0.5552
            5   C8y C    -0.9862    1.4966
            6   C8x C    -1.6897    0.2379
            7   C1x C     1.1759    0.2793
            8   C1x C     0.4483    1.5103
            9   C8y C     0.4724   -0.9655
            10  C8x C    -1.7138    1.9035
            11  C1x C    -0.2724    1.9207
            12  C8y C    -2.4172    0.6414
            13  C8y C     1.1828   -0.5448
            14  C8x C     0.4759   -1.7897
            15  C8y C    -2.4310    1.4724
            16  O2x O    -3.2034    0.3724
            17  C8y C     1.9000   -0.9552
            18  C8x C     1.1966   -2.1931
            19  O2x O    -3.2241    1.7207
            20  C1x C    -3.7034    1.0379
            21  C8y C     1.9069   -1.7793
            22  O2a O     2.6138   -0.5310
            23  O2a O     2.6241   -2.1897
            24  C1a C     3.3310   -0.9379
            25  C1a C     3.3448   -1.7724
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   21  23 1
            23   22  24 1
            24   23  25 1
            25    8  11 1
            26    9  13 2
            27   12  15 2
            28   18  21 1
            29   19  20 1


entry: C03338
name: --- - 2,3,5-Trihydroxytoluene
formula: C7H8O3
kcf:
ATOM        10
            1   C8y C    19.6629  -14.7668
            2   C8y C    18.4403  -14.0690
            3   C8y C    19.6629  -16.1750
            4   O1a O    20.8663  -14.0625
            5   C8x C    17.2369  -14.7668
            6   C1a C    18.4403  -12.6736
            7   C8x C    18.4403  -16.8854
            8   O1a O    20.8728  -16.8663
            9   C8y C    17.2369  -16.1750
            10  O1a O    16.0271  -16.8598
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     9  10 1
            10    7   9 2


entry: C03339
name: --- - 2,3-Bisphosphoglycerate - Greenwald ester
formula: C3H8O10P2
kcf:
ATOM        15
            1   P1b P    -0.6276   -1.2345
            2   O2b O    -0.6138   -0.4448
            3   O1c O    -1.4483   -1.2345
            4   O1c O     0.2034   -1.2483
            5   O3b O    -0.6379   -2.0172
            6   C1c C    -0.6138    0.4069
            7   C6a C    -1.3517    0.8310
            8   C1b C     0.1207    0.8310
            9   O6a O    -2.0897    0.4069
            10  O6a O    -1.3517    1.6828
            11  O2b O     0.8586    0.4069
            12  P1b P     1.6793    0.4069
            13  O1c O     2.5103    0.3931
            14  O1c O     1.6897    1.1966
            15  O3b O     1.6690   -0.3759
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14   12  15 2


entry: C03340
formula: C7H7NO4
name:
--- 
- L-2,3-Dihydrodipicolinate
- Dihydrodipicolinic acid
- Dihydrodipicolinate
- 2,3-Dihydrodipicolinate

kcf:
ATOM        12
            1   C1y C    17.0344  -14.0956
            2   N2x N    16.3091  -14.5158
            3   C1x C    17.0344  -13.2578
            4   C6a C    17.7452  -14.5055
            5   C2y C    15.5941  -14.0956
            6   C2x C    16.3091  -12.8444
            7   O6a O    17.7452  -15.3322
            8   O6a O    18.4600  -14.0887
            9   C2x C    15.5941  -13.2578
            10  C6a C    14.8798  -14.5055
            11  O6a O    14.1650  -14.0810
            12  O6a O    14.8798  -15.3288
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10   10  11 1
            11   10  12 2
            12    6   9 2


entry: C03341
name: --- - 2-Amino-4-oxopentanoic acid - 2-Amino-4-oxopentanoate
formula: C5H9NO3
kcf:
ATOM        9
            1   C1c C     5.4070  -11.8645
            2   C1b C     4.7004  -12.2737
            3   C6a C     6.1171  -12.2737
            4   N1a N     5.4070  -11.0461
            5   C5a C     3.9904  -11.8645
            6   O6a O     6.1344  -13.1549
            7   O6a O     6.8195  -11.8611
            8   C1a C     3.2879  -12.2737
            9   O5a O     3.9904  -11.0461
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2


entry: C03342
name: --- - 2-Dehydro-D-galactonate
formula: C6H10O7
kcf:
ATOM        13
            1   C1c C    18.4300  -14.0401
            2   C1c C    18.4300  -15.4434
            3   C5a C    18.4300  -12.6433
            4   O1a O    17.0330  -14.0401
            5   C1c C    18.4300  -16.8403
            6   O1a O    17.0330  -15.4434
            7   C6a C    18.4300  -11.2398
            8   O5a O    19.8332  -12.6433
            9   C1b C    18.4300  -18.2436
            10  O1a O    19.8332  -16.8403
            11  O6a O    19.6466  -10.5446
            12  O6a O    17.2197  -10.5446
            13  O1a O    17.2197  -18.9451
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1


entry: C03343
name: --- - 2-Ethylhexyl phthalate
formula: C16H22O4
kcf:
ATOM        20
            1   C8y C    16.6088  -13.0543
            2   C8y C    15.3819  -12.3606
            3   C7a C    17.8166  -12.3542
            4   C8x C    16.6025  -14.4483
            5   C8x C    14.1742  -13.0543
            6   C6a C    15.3756  -10.8902
            7   O7a O    19.0243  -13.0480
            8   O7a O    17.8737  -11.0302
            9   C8x C    15.3819  -15.1806
            10  C8x C    14.1742  -14.4677
            11  O6a O    16.5897  -10.1899
            12  O6a O    14.1614  -10.1965
            13  C1b C    20.2318  -13.7482
            14  C1c C    20.2318  -15.1486
            15  C1b C    21.4461  -15.8487
            16  C1b C    19.0243  -15.8487
            17  C1b C    21.4461  -17.2492
            18  C1a C    19.0243  -17.2427
            19  C1b C    22.6538  -17.9429
            20  C1a C    22.6538  -19.3433
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    6  11 1
            11    6  12 2
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20    9  10 2


entry: C03344
name: --- - 2-Methylacetoacetyl-CoA - 2-Methyl-3-acetoacetyl-CoA
formula: C26H42N7O18P3S
kcf:
ATOM        55
            1   N4y N     0.5034    2.8276
            2   C1y C     0.1931    1.5276
            3   C8y C    -0.8069    2.8276
            4   C8x C     0.5069    3.5862
            5   C1y C    -0.0345    0.8207
            6   O2x O    -0.4276    1.9759
            7   C8y C    -0.8069    3.5862
            8   N5x N    -1.4655    2.4448
            9   N5x N    -0.1517    3.9690
            10  C1y C    -0.8000    0.8207
            11  O1a O     0.4069    0.2138
            12  C1y C    -1.0379    1.5379
            13  C8y C    -1.4655    3.9621
            14  C8x C    -2.1138    2.8276
            15  O2b O    -1.1828    0.2828
            16  C1b C    -1.7414    1.7586
            17  N5x N    -2.1138    3.5862
            18  N1a N    -1.4655    4.7138
            19  P1b P    -1.9828    0.2897
            20  O2b O    -2.7655    1.2724
            21  O1c O    -2.0000    1.0035
            22  O1c O    -2.7138    0.2690
            23  O3b O    -1.9862   -0.4655
            24  P1b P    -3.9621    1.2586
            25  O2c O    -3.9621   -0.3276
            26  O1c O    -3.9552    2.0172
            27  O3b O    -4.7172    1.2724
            28  P1b P    -3.9586   -1.8586
            29  O2b O    -3.1759   -1.8414
            30  O1c O    -3.9724   -2.7448
            31  O3b O    -4.7103   -1.8448
            32  C1b C    -2.5310   -1.4690
            33  C1d C    -1.8793   -1.8448
            34  C1c C    -0.9172   -1.5483
            35  C1a C    -1.8897   -2.5103
            36  C1a C    -1.8966   -1.0690
            37  C5a C    -0.2690   -1.9207
            38  O1a O    -0.9172   -0.7966
            39  N1b N     0.3793   -1.5483
            40  O5a O    -0.2690   -2.6724
            41  C1b C     1.0310   -1.9207
            42  C1b C     1.6793   -1.5483
            43  C5a C     2.3276   -1.9207
            44  N1b N     2.9793   -1.5483
            45  O5a O     2.3276   -2.6724
            46  C1b C     3.6276   -1.9207
            47  C1b C     4.2759   -1.5483
            48  S2a S     4.9276   -1.9207
            49  C5a C     5.5759   -1.5448
            50  C1c C     6.2241   -1.9207
            51  O5a O     5.5759   -0.7966
            52  C5a C     6.8759   -1.5448
            53  C1a C     6.2276   -2.6724
            54  C1a C     7.5241   -1.9207
            55  O5a O     6.8759   -0.7966
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 2
            55    7   9 1
            56   10  12 1
            57   14  17 1


entry: C03345
formula: C26H42N7O17P3S
name:
--- 
- 2-Methylbut-2-enoyl-CoA
- trans-2-Methylbut-2-enoyl-CoA
- Tiglyl-CoA
- (E)-2-Methylcrotonoyl-CoA
- Methylcrotonoyl-CoA
- Methylcrotonyl-CoA
- Tigloyl-CoA
- 2-Methylcrotanoyl-CoA

kcf:
ATOM        54
            1   N4y N     0.6310    2.8138
            2   C1y C     0.3207    1.5103
            3   C8y C    -0.6793    2.8138
            4   C8x C     0.6345    3.5724
            5   C1y C     0.0931    0.8069
            6   O2x O    -0.3000    1.9586
            7   C8y C    -0.6793    3.5724
            8   N5x N    -1.3379    2.4310
            9   N5x N    -0.0241    3.9552
            10  C1y C    -0.6724    0.8069
            11  O1a O     0.5345    0.2000
            12  C1y C    -0.9103    1.5207
            13  C8y C    -1.3379    3.9483
            14  C8x C    -1.9862    2.8138
            15  O2b O    -1.0552    0.2690
            16  C1b C    -1.6138    1.7414
            17  N5x N    -1.9862    3.5724
            18  N1a N    -1.3379    4.6966
            19  P1b P    -1.8552    0.2759
            20  O2b O    -2.6379    1.2586
            21  O1c O    -1.8724    0.9862
            22  O1c O    -2.5862    0.2552
            23  O3b O    -1.8586   -0.4793
            24  P1b P    -3.8345    1.2448
            25  O2c O    -3.8345   -0.3414
            26  O1c O    -3.8276    2.0035
            27  O3b O    -4.5897    1.2586
            28  P1b P    -3.8310   -1.8724
            29  O2b O    -3.0483   -1.8552
            30  O1c O    -3.8448   -2.7586
            31  O3b O    -4.5828   -1.8586
            32  C1b C    -2.4035   -1.4828
            33  C1d C    -1.7517   -1.8586
            34  C1c C    -0.7897   -1.5621
            35  C1a C    -1.7621   -2.5241
            36  C1a C    -1.7690   -1.0828
            37  C5a C    -0.1414   -1.9379
            38  O1a O    -0.7931   -0.8138
            39  N1b N     0.5069   -1.5621
            40  O5a O    -0.1414   -2.6862
            41  C1b C     1.1586   -1.9379
            42  C1b C     1.8069   -1.5621
            43  C5a C     2.4552   -1.9379
            44  N1b N     3.1069   -1.5621
            45  O5a O     2.4552   -2.6862
            46  C1b C     3.7552   -1.9379
            47  C1b C     4.4034   -1.5621
            48  S2a S     5.0517   -1.9379
            49  C5a C     5.7035   -1.5621
            50  C2c C     6.3517   -1.9345
            51  O5a O     5.7035   -0.8103
            52  C2b C     7.0000   -1.5621
            53  C1a C     6.3517   -2.6862
            54  C1a C     7.6517   -1.9345
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   52  54 1
            54    7   9 1
            55   10  12 1
            56   14  17 1


entry: C03347
name: --- - 3,5-Dichloro-L-tyrosine
formula: C9H9Cl2NO3
kcf:
ATOM        15
            1   C8y C    17.8674  -13.8070
            2   C8x C    17.8674  -15.2201
            3   C8x C    16.6480  -13.1102
            4   C1b C    19.0740  -13.1102
            5   C8y C    16.6480  -15.9233
            6   C8y C    15.4412  -13.8070
            7   C1c C    20.1516  -14.0328
            8   C8y C    15.4412  -15.2072
            9   X   Cl   16.6414  -17.2601
            10  X   Cl   14.2218  -13.1102
            11  C6a C    21.4744  -13.5619
            12  N1a N    20.1516  -15.4847
            13  O1a O    14.2918  -15.8533
            14  O6a O    22.6100  -14.3878
            15  O6a O    21.4669  -12.3542
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1 #Up
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 2


entry: C03348
name: --- - 3,6-Dideoxy-L-galactose - Colitose - 3,6-Dideoxy-L-xylo-hexose
formula: C6H12O4
kcf:
ATOM        10
            1   C1y C    17.1866  -15.4654
            2   C1y C    17.1866  -14.0681
            3   C1x C    18.4037  -16.1736
            4   O1a O    15.9889  -16.1736
            5   O2x O    18.4037  -13.3727
            6   C1a C    15.9889  -13.3727
            7   C1y C    19.6269  -15.4654
            8   C1y C    19.6269  -14.0681
            9   O1a O    20.8375  -16.1736
            10  O1a O    20.8375  -13.3727
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     5   8 1
            8     7   9 1 #Up
            9     8  10 1 #Up
            10    7   8 1


entry: C03349
name: --- - 3-Aminopropanesulfonate - 3-Amino-1-propanesulfonic acid
formula: C3H9NO3S
kcf:
ATOM        8
            1   S4a S    26.3407  -17.4530
            2   C1b C    24.9379  -17.4530
            3   O1d O    27.7435  -17.4530
            4   O3c O    26.3407  -16.0502
            5   O3c O    26.3407  -18.8558
            6   C1b C    24.2365  -18.6678
            7   C1b C    22.8339  -18.6678
            8   N1a N    22.1420  -19.8658
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1


entry: C03351
name: --- - 3-Hydroxybenzyl alcohol - 3-Hydroxybenzenemethanol
formula: C7H8O2
kcf:
ATOM        9
            1   C8y C    17.7970  -14.4027
            2   C8x C    19.0124  -15.1001
            3   C8x C    16.5877  -15.1001
            4   C1b C    17.7905  -13.0080
            5   C8y C    19.0124  -16.5075
            6   C8x C    16.5877  -16.5075
            7   O1a O    18.9933  -12.3106
            8   C8x C    17.7970  -17.2177
            9   O1a O    20.2217  -17.1984
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6   8 2


entry: C03352
name: --- - 3-Methoxybenzyl alcohol - 3-Anise alcohol - 3-Anisyl alcohol
formula: C8H10O2
kcf:
ATOM        10
            1   C8x C     0.2655    0.1552
            2   C8y C    -0.3931    0.5310
            3   C8y C     0.2655   -0.6034
            4   C8x C    -1.0414    0.1552
            5   C1b C    -0.3931    1.2793
            6   C8x C    -0.3931   -0.9862
            7   O2a O     0.9138   -0.9759
            8   C8x C    -1.0414   -0.6034
            9   O1a O     0.2552    1.6552
            10  C1a C     1.5655   -0.6000
BOND        10
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    6   8 2


entry: C03354
name: --- - 3-Methylthiopropanamine
formula: C4H11NS
kcf:
ATOM        6
            1   C1b C    18.4204  -13.3704
            2   C1b C    19.6309  -14.0723
            3   C1b C    17.2035  -14.0723
            4   S2a S    19.6309  -15.4696
            5   N1a N    15.9929  -13.3704
            6   C1a C    20.8415  -16.1713
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1


entry: C03356
name: --- - 3-Phospho-D-erythronate
formula: C4H9O8P
kcf:
ATOM        13
            1   P1b P     0.8310    0.8724
            2   O2b O     0.1172    0.4586
            3   O1c O     0.8310    1.6965
            4   O1c O     0.0345    1.0862
            5   O3b O     1.5448    0.4586
            6   C1c C     0.1172   -0.3655
            7   C1c C    -0.5966   -0.7793
            8   C1b C     0.8310   -0.7793
            9   C6a C    -1.3138   -0.3655
            10  O1a O    -0.5966   -1.6035
            11  O1a O     1.5448   -0.3655
            12  O6a O    -2.0276   -0.7793
            13  O6a O    -1.3138    0.4586
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 2


entry: C03357
name: --- - 4-Acetamidobutanoyl-CoA
formula: C27H45N8O18P3S
kcf:
ATOM        57
            1   N4y N     0.0862    2.4724
            2   C1y C    -0.1793    1.3621
            3   C8y C    -1.0276    2.4724
            4   C8x C     0.0897    3.1172
            5   O2x O    -0.7069    1.7448
            6   C1y C    -0.3724    0.7621
            7   C8y C    -1.0276    3.1172
            8   N5x N    -1.5897    2.1448
            9   N5x N    -0.4690    3.4414
            10  C1y C    -1.2241    1.3724
            11  C1y C    -1.0241    0.7621
            12  O1a O     0.0034    0.2483
            13  C8y C    -1.5897    3.4379
            14  C8x C    -2.1414    2.4724
            15  C1b C    -1.8241    1.5586
            16  O2b O    -1.3517    0.3034
            17  N5x N    -2.1414    3.1172
            18  N1a N    -1.5897    4.0759
            19  O2b O    -2.6966    1.1483
            20  P1b P    -2.0310    0.3103
            21  P1b P    -3.7138    1.1345
            22  O1c O    -2.0448    0.9172
            23  O1c O    -2.6552    0.2931
            24  O3b O    -2.0345   -0.3310
            25  O2c O    -3.7172   -0.2172
            26  O1c O    -3.7103    1.7793
            27  O3b O    -4.3586    1.1448
            28  P1b P    -3.7103   -1.5172
            29  O2b O    -3.0483   -1.5035
            30  O1c O    -3.7241   -2.2724
            31  O3b O    -4.3552   -1.5069
            32  C1b C    -2.4966   -1.1862
            33  C1d C    -1.9448   -1.5069
            34  C1c C    -1.1241   -1.2552
            35  C1a C    -1.9310   -2.0724
            36  C1a C    -1.9310   -0.8207
            37  C5a C    -0.5724   -1.5724
            38  O1a O    -1.1241   -0.6138
            39  N1b N    -0.0172   -1.2552
            40  O5a O    -0.5724   -2.2103
            41  C1b C     0.5345   -1.5724
            42  C1b C     1.0862   -1.2552
            43  C5a C     1.6414   -1.5724
            44  N1b N     2.1931   -1.2517
            45  O5a O     1.6414   -2.2103
            46  C1b C     2.7448   -1.5724
            47  C1b C     3.3000   -1.2517
            48  S2a S     3.8517   -1.5724
            49  C5a C     4.4034   -1.2517
            50  C1b C     4.9552   -1.5724
            51  O5a O     4.4069   -0.6138
            52  C1b C     5.5103   -1.2517
            53  C1b C     6.0621   -1.5724
            54  N1b N     6.6138   -1.2517
            55  C5a C     7.3655   -1.5897
            56  C1a C     7.3655   -2.2276
            57  O5a O     7.9172   -1.2690
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   55  57 2
            57    7   9 1
            58   10  11 1
            59   14  17 1


entry: C03359
name: --- - 4-Chloro-2-methylphenol
formula: C7H7ClO
kcf:
ATOM        9
            1   C8y C    19.0076  -14.0792
            2   C8y C    17.7911  -13.3814
            3   C8x C    19.0076  -15.4881
            4   C1a C    20.2114  -13.3814
            5   C8x C    16.5808  -14.0792
            6   O1a O    17.7846  -11.9919
            7   C8y C    17.7911  -16.1987
            8   C8x C    16.5808  -15.4881
            9   X   Cl   17.7846  -17.5882
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: C03360
name: --- - 4-Nitrophenyl phosphate
formula: C6H6NO6P
kcf:
ATOM        14
            1   P1b P    -0.0103    2.0138
            2   O2b O    -0.0034    1.1897
            3   O1c O     0.8586    1.9897
            4   O1c O    -0.8069    1.9931
            5   O3b O    -0.0138    2.8379
            6   C8y C    -0.0034    0.3621
            7   C8x C    -0.7172   -0.0483
            8   C8x C     0.7207   -0.0483
            9   C8x C    -0.7172   -0.8828
            10  C8x C     0.7207   -0.8828
            11  C8y C    -0.0034   -1.3035
            12  N2b N    -0.0034   -2.1276 #+
            13  O3a O     0.7034   -2.5448
            14  O0  O    -0.7207   -2.5448 #-
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11   11  12 1
            12   12  13 2
            13   12  14 1
            14   10  11 1


entry: C03361
name: --- - 5'-Acylphosphoadenosine
formula: C11H13N5O8PR
kcf:
ATOM        26
            1   N4y N    23.0279  -14.3567
            2   C8y C    21.6678  -13.9802
            3   C1y C    22.2440  -16.4062
            4   C8x C    23.7871  -13.2579
            5   C8y C    21.7131  -12.6346
            6   N5x N    20.5772  -14.6779
            7   O2x O    21.1266  -15.6531
            8   C1y C    21.9477  -17.7395
            9   N5x N    22.9785  -12.2086
            10  C8y C    20.5341  -11.9740
            11  C8x C    19.3922  -14.0357
            12  C1y C    20.0712  -16.4925
            13  C1y C    20.5280  -17.7395
            14  O1a O    22.8675  -18.8546
            15  N5x N    19.3675  -12.6777
            16  N1a N    20.4764  -10.5625
            17  C1b C    18.7810  -16.1284
            18  O1a O    19.6945  -18.8403
            19  O2b O    17.8181  -17.0666
            20  P1b P    16.4723  -17.0605
            21  O7a O    15.1266  -17.0605
            22  O1c O    16.4723  -15.7149
            23  O3b O    16.4599  -18.4001
            24  C7a C    14.4537  -15.9000
            25  O7a O    15.1266  -14.7334
            26  R   R    13.1143  -15.9000
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 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 2
            25   24  26 1
            26    5   9 1
            27   11  15 1
            28   12  13 1


entry: C03363
name: --- - 5-L-Glutamyl amino acid - L-gamma-Glutamyl amino acid
formula: C7H11N2O5R
kcf:
ATOM        15
            1   C1c C    15.2262  -14.1985
            2   C6a C    14.0440  -14.8676
            3   N1b N    16.3960  -14.9565
            4   R   R    15.2325  -12.9047
            5   O6a O    12.8680  -14.1734
            6   O6a O    14.0378  -16.2314
            7   C5a C    18.0097  -14.2297
            8   C1b C    19.1731  -14.9177
            9   O5a O    17.9971  -12.8536
            10  C1b C    20.4429  -14.4673
            11  C1c C    21.5625  -15.2242
            12  C6a C    22.8322  -14.7738
            13  N1a N    21.5499  -16.8006
            14  O6a O    23.9456  -15.5557
            15  O6a O    22.8322  -13.4353
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   12  15 2


entry: C03365
name: --- - 5-O-Methyl-myo-inositol - 1D-5-O-Methyl-myo-inositol - Sequoyitol
formula: C7H14O6
kcf:
ATOM        13
            1   C1y C    18.9778  -14.1118
            2   C1y C    18.9778  -15.5042
            3   C1y C    17.7689  -13.4218
            4   O2a O    20.1678  -13.4218
            5   C1y C    17.7689  -16.2069
            6   O1a O    20.1678  -16.1878
            7   C1y C    16.5726  -14.1118
            8   O1a O    17.7624  -12.1882
            9   C1a C    21.5161  -14.3080
            10  C1y C    16.5726  -15.5042
            11  O1a O    17.7624  -17.5803
            12  O1a O    15.3826  -13.4218
            13  O1a O    15.3826  -16.1878
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Up
            13    7  10 1


entry: C03366
name: --- - 5-Phosphonooxy-L-lysine
formula: C6H15N2O6P
kcf:
ATOM        15
            1   C1c C    16.5176  -15.7386
            2   C1b C    17.6147  -16.6099
            3   O2b O    16.5176  -14.3704
            4   C1b C    15.3493  -16.4680
            5   C1b C    18.8796  -15.9774
            6   P1b P    16.5176  -12.9633
            7   N1a N    14.2521  -15.6160
            8   C1c C    20.1125  -16.6293
            9   O1c O    16.5176  -11.5563
            10  O1c O    15.1104  -12.9633
            11  O3b O    17.9179  -12.9569
            12  C6a C    21.4290  -16.1646
            13  N1a N    20.1639  -18.0814
            14  O6a O    22.5778  -16.9713
            15  O6a O    21.4290  -14.8535
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    8  13 1 #Up
            13   12  14 1
            14   12  15 2


entry: C03367
name: --- - 6-alpha-Maltosylglucose
formula: C18H32O16
kcf:
ATOM        34
            1   C1y C    17.2249  -13.8016
            2   C1y C    17.2249  -12.4063
            3   O2a O    15.9406  -14.5663
            4   C1y C    18.4333  -14.5079
            5   O2x O    18.4333  -11.7117
            6   C1b C    16.0224  -11.7117
            7   C1y C    14.7206  -15.2668
            8   C1y C    19.6534  -13.8016
            9   O1a O    18.4333  -15.9030
            10  C1y C    19.6534  -12.4063
            11  O1a O    14.9482  -12.6166
            12  O2x O    13.5121  -14.5663
            13  C1y C    14.7206  -16.6619
            14  O1a O    20.8618  -14.5779
            15  O2a O    20.8675  -11.7117
            16  C1y C    12.2921  -15.2668
            17  C1y C    13.5121  -17.3625
            18  O1a O    15.8647  -17.3567
            19  C1b C    21.9417  -10.8068
            20  C1y C    12.2921  -16.6619
            21  C1b C    11.1013  -14.5663
            22  O1a O    13.5121  -18.7518
            23  C1y C    23.1384  -11.5074
            24  O1a O    11.1713  -17.3625
            25  O1a O    10.0271  -15.4652
            26  C1y C    23.1384  -12.9084
            27  O2x O    24.3527  -10.8068
            28  C1y C    24.3527  -13.6030
            29  O1a O    22.0817  -13.6030
            30  C1y C    25.5611  -11.5074
            31  C1y C    25.5611  -12.9084
            32  O1a O    24.3527  -14.9983
            33  O1a O    26.7753  -10.8068
            34  O1a O    26.7753  -13.6030
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   23  19 1 #Up
            23   20  24 1 #Down
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1
            30   28  31 1
            31   28  32 1 #Up
            32   30  33 1
            33   31  34 1 #Down
            34    8  10 1
            35   17  20 1
            36   30  31 1


entry: C03368
name: --- - 7''-O-Phosphohygromycin
formula: C20H38N3O16P
kcf:
ATOM        40
            1   C1z C     0.0621    0.9103
            2   O2x O    -0.6621    1.1103
            3   O2x O    -0.2897    0.1759
            4   O2x O     0.3138    1.4586
            5   C1y C     0.7414    1.2345
            6   C1y C    -0.6655   -0.2621
            7   C1y C    -0.0931   -0.5483
            8   C1y C    -0.0552    2.3138
            9   C1y C     0.3655    2.1621
            10  O1a O     0.5207    0.4138
            11  C1y C    -0.3103   -0.9828
            12  C1y C     0.7552   -0.1621
            13  C1y C     0.6586    2.7034
            14  C1c C     0.1345    3.0414
            15  O1a O     1.0828    2.3586
            16  O2a O    -1.0379   -0.7862
            17  O2x O     0.6138   -0.5862
            18  C1y C     1.1586   -0.8655
            19  O1a O     1.1241    0.4897
            20  O1a O     1.7035    2.7069
            21  C1b C     0.8552    3.2414
            22  N1a N    -0.4034    3.5690
            23  C1y C    -0.6345   -1.7448
            24  C1b C     1.8793   -0.6690
            25  O1a O     1.0448    3.9690
            26  C1y C    -1.1897   -1.5069
            27  C1y C     0.2103   -1.3586
            28  O1a O     2.4103   -1.1966
            29  C1y C    -0.8517   -2.1793
            30  O2b O    -1.9379   -1.5069
            31  C1y C     0.6172   -2.0621
            32  O1a O     0.9621   -1.3586
            33  C1x C     0.0690   -1.7793
            34  N1a N    -1.5793   -1.9828
            35  P1b P    -2.6931   -1.5069
            36  N1b N     1.6621   -1.8345
            37  O1c O    -3.4414   -1.5069
            38  O1c O    -2.6931   -0.7586
            39  O3b O    -2.6966   -2.2586
            40  C1a C     2.2931   -2.4690
BOND        43
            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     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   16  23 1
            23   18  24 1
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 1
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   31  36 1
            36   35  37 1
            37   35  38 1
            38   35  39 2
            39   36  40 1
            40    6   7 1
            41    9  13 1
            42   17  18 1
            43   31  33 1


entry: C03371
name: --- - Acyl-protein thiolester
formula: C3H2NO2SR3(C2H2NOR)n
kcf:
ATOM        15
            1   C5a C    -0.1276    0.2586
            2   C1c C    -0.8414   -0.1552
            3   N1b N     0.9207   -0.1552
            4   O5a O    -0.1276    1.0828
            5   N1b N    -1.5552    0.2586
            6   R   R    -0.8414   -0.9793
            7   C1c C     1.6345    0.2586
            8   C5a C    -2.5586   -0.1552
            9   C5a C     2.3483   -0.1552
            10  R   R     1.6345    1.0828
            11  O5a O    -2.5586   -0.9793
            12  R   R    -3.2724    0.2586
            13  S2a S     3.0655    0.2586
            14  O5a O     2.3483   -0.9793
            15  R   R     3.7793   -0.1552
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 #Up
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 2
            14   13  15 1


entry: C03372
formula: C4H6O7PR
name:
--- 
- Acylglycerone phosphate
- Dihydroxyacetone phosphate acyl ester
- 1-Acyl-glycerone 3-phosphate

kcf:
ATOM        13
            1   P1b P    18.8896  -17.1614
            2   O2b O    17.4879  -17.1427
            3   O1c O    18.9346  -18.4920
            4   O1c O    18.8771  -15.7321
            5   O3b O    20.3951  -17.1739
            6   C1b C    16.3134  -16.4681
            7   C5a C    16.3134  -15.1125
            8   C1b C    16.3134  -13.7569
            9   O5a O    17.6690  -15.1125
            10  O7a O    17.4879  -13.0759
            11  C7a C    18.7260  -12.3888
            12  O7a O    18.7323  -11.1033
            13  R   R    19.9766  -13.0698
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 2
            12   11  13 1


entry: C03373
formula: C8H14N3O7P
name:
--- 
- Aminoimidazole ribotide
- AIR
- 1-(5'-Phosphoribosyl)-5-aminoimidazole
- 5'-Phosphoribosyl-5-aminoimidazole
- 1-(5-Phospho-D-ribosyl)-5-aminoimidazole
- 5-Amino-1-(5-phospho-D-ribosyl)imidazole

kcf:
ATOM        19
            1   C1y C    20.8460  -15.5947
            2   N4y N    21.9176  -13.6323
            3   O2x O    19.7624  -14.8121
            4   C1y C    20.4487  -16.8229
            5   C8y C    20.7919  -12.9760
            6   C8x C    23.0494  -12.9760
            7   C1y C    18.7088  -15.5767
            8   C1y C    19.1243  -16.8229
            9   O1a O    21.2252  -17.7363
            10  C8x C    20.7919  -11.6696
            11  N1a N    19.7240  -13.5623
            12  N5x N    23.0494  -11.6696
            13  C1b C    17.9925  -14.7820
            14  O1a O    18.3717  -17.7484
            15  O2b O    16.5115  -14.7820
            16  P1b P    15.2052  -14.7820
            17  O1c O    13.8928  -14.7820
            18  O1c O    15.2052  -13.4697
            19  O3b O    15.2052  -16.0884
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7   8 1
            20   10  12 1


entry: C03374
name: --- - Bilirubin-glucuronoside - Bilirubin monoglucuronide
formula: C39H44N4O12
kcf:
ATOM        55
            1   O6a O     3.9733   -4.1720
            2   C1y C     9.6459   -4.7460
            3   C1y C    10.0528   -4.0391
            4   C1y C     9.6416   -3.3287
            5   C1y C     8.8271   -3.3315
            6   C1y C     8.4201   -4.0426
            7   O2x O     8.8277   -4.7467
            8   O7a O     7.6035   -4.0435
            9   O1a O    10.0477   -2.6213
            10  C6a C    10.0552   -5.4516
            11  O1a O    10.8695   -4.0371
            12  O1a O     8.4169   -2.6264
            13  O6a O     9.6478   -6.1624
            14  O6a O    10.8718   -5.4504
            15  C2y C     9.2740   -8.5436
            16  C2y C     9.9025   -9.0208
            17  N1x N     9.5348   -7.7975
            18  C2y C    10.5556   -8.5656
            19  C5x C    10.3226   -7.8150
            20  C2y C     2.3903   -8.5716
            21  C2y C     1.7460   -9.0387
            22  N1x N     2.1447   -7.8186
            23  C2y C     1.0629   -8.6089
            24  C1a C     1.7364   -9.8542
            25  C5x C     1.3146   -7.8544
            26  O5x O     0.9773   -7.1166
            27  C8y C     6.6112   -8.5612
            28  C8y C     6.8561   -7.8097
            29  C1b C     5.8073   -8.9627
            30  N4x N     7.2509   -9.0221
            31  C8y C     7.6456   -7.8097
            32  C1b C     6.6422   -7.0370
            33  C8y C     5.0214   -8.5612
            34  C8y C     7.8863   -8.5612
            35  C1a C     8.0333   -7.1177
            36  C1b C     6.8527   -6.2682
            37  C8y C     4.7764   -7.8166
            38  N4x N     4.3852   -9.0332
            39  C2b C     8.5681   -8.9524
            40  C7a C     6.6353   -5.4927
            41  C8y C     3.9940   -7.8166
            42  C1b C     4.9759   -7.0473
            43  C8y C     3.7421   -8.5612
            44  O7a O     6.1820   -5.4996
            45  C1a C     3.5958   -7.1246
            46  C1b C     4.7695   -6.2786
            47  C2b C     3.0645   -8.9627
            48  C6a C     4.9649   -5.5099
            49  O6a O     5.4789   -5.4996
            50  C2b C     9.8845   -9.8373
            51  C2a C    10.5816  -10.2611
            52  C2b C     0.2847   -8.8539
            53  C2a C     0.1073   -9.6512
            54  C1a C    11.3270   -8.8310
            55  O5x O    10.8160   -7.1611
BOND        59
            1     6   8 1 #Up
            2     2   3 1
            3     4   9 1 #Up
            4     3   4 1
            5    15  16 1
            6    15  17 1
            7    16  18 2
            8    17  19 1
            9    18  19 1
            10    2  10 1 #Up
            11    4   5 1
            12    3  11 1 #Down
            13    5   6 1
            14    5  12 1 #Down
            15    6   7 1
            16   10  13 1
            17   20  21 1
            18   20  22 1
            19   21  23 2
            20   21  24 1
            21   27  28 2
            22   27  29 1
            23   27  30 1
            24   28  31 1
            25   28  32 1
            26   29  33 1
            27   30  34 1
            28   31  35 1
            29   32  36 1
            30   33  37 2
            31   33  38 1
            32   34  39 1
            33   36  40 1
            34   37  41 1
            35   37  42 1
            36   38  43 1
            37   40   8 1
            38   40  44 2
            39   41  45 1
            40   42  46 1
            41   43  47 1
            42   46  48 1
            43   47  20 2
            44   48   1 1
            45   48  49 2
            46   31  34 2
            47   41  43 2
            48   39  15 2
            49   22  25 1
            50   16  50 1
            51   25  26 2
            52   50  51 2
            53   23  25 1
            54   23  52 1
            55    7   2 1
            56   52  53 2
            57   10  14 2
            58   18  54 1
            59   19  55 2


entry: C03375
name: --- - Bis(3-aminopropyl)amine - 3,3'-Iminobispropylamine
formula: C6H17N3
kcf:
ATOM        9
            1   N1b N    18.4100  -15.1496
            2   C1b C    17.1972  -14.4530
            3   C1b C    19.6228  -14.4530
            4   C1b C    15.9781  -15.1496
            5   C1b C    20.8419  -15.1496
            6   C1b C    14.7653  -14.4530
            7   C1b C    22.0547  -14.4530
            8   N1a N    13.5525  -15.1496
            9   N1a N    23.2675  -15.1496
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1


entry: C03383
name: --- - D-Galactono-1,4-lactone - gamma-D-Galactonolactone
formula: C6H10O6
kcf:
ATOM        12
            1   C1y C    -0.1241    0.2310
            2   C1y C     0.1276   -0.5621
            3   O7x O     0.5448    0.7138
            4   C1c C    -0.9103    0.4862
            5   C1y C     0.9621   -0.5621
            6   O1a O    -0.3586   -1.2276
            7   C7x C     1.2172    0.2310
            8   C1b C    -1.5241   -0.0621
            9   O1a O    -1.0759    1.2966
            10  O1a O     1.4483   -1.2276
            11  O7x O     2.0069    0.4931
            12  O1a O    -2.3069    0.1966
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1 #Down
            10    7  11 2
            11    8  12 1
            12    5   7 1


entry: C03384
name: --- - D-Galactose 1-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1y C    18.8027  -14.0643
            2   O2x O    17.5795  -13.3690
            3   C1y C    18.8027  -15.4678
            4   O2b O    20.0131  -13.3690
            5   C1y C    16.3625  -14.0643
            6   C1y C    17.5795  -16.1697
            7   O1a O    20.0131  -16.1697
            8   P1b P    21.4103  -13.3624
            9   C1y C    16.3625  -15.4678
            10  C1b C    15.1651  -13.3690
            11  O1a O    17.5795  -17.5667
            12  O1c O    22.8138  -13.3624
            13  O1c O    21.4103  -11.9652
            14  O3b O    21.4103  -14.7659
            15  O1a O    15.1651  -16.1697
            16  O1a O    14.0898  -14.2702
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Up
            15   10  16 1
            16    6   9 1


entry: C03387
name: --- - D-Glucurono-6,2-lactone
formula: C6H8O6
kcf:
ATOM        12
            1   C1y C    -0.2724    0.6034
            2   C1y C    -0.6621   -0.0483
            3   O7x O     0.4759    0.5966
            4   C4a C    -0.6414    1.2586
            5   C1y C    -0.2966   -0.7103
            6   O1a O    -1.4103   -0.0345
            7   C7x C     0.8517   -0.0621
            8   O4a O    -0.2586    1.9035
            9   C1y C     0.4621   -0.7138
            10  O1a O    -0.6828   -1.3517
            11  O7x O     1.6000   -0.0690
            12  O1a O     0.8310   -1.3690
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    9  12 1 #Up
            12    7   9 1


entry: C03391
name: --- - DNA 6-methylaminopurine
formula: C16H23N5O8PR(C5H8O5PR)n
kcf:
ATOM        43
            1   N4y N     2.5379   -2.4172
            2   C8y C     3.2172   -2.8931
            3   C1y C     1.7552   -2.6759
            4   C8x C     2.7931   -1.6276
            5   C8y C     3.8793   -2.4035
            6   N5x N     3.3103   -3.7069
            7   O2x O     1.0931   -2.1897
            8   C1x C     1.5207   -3.4448
            9   N5x N     3.6172   -1.6207
            10  C8y C     4.6310   -2.7345
            11  C8x C     4.0621   -4.0379
            12  C1y C     0.4310   -2.6655
            13  C1y C     0.6828   -3.4448
            14  N5x N     4.7241   -3.5483
            15  N1b N     5.2966   -2.2448
            16  C1b C    -0.3897   -2.4000
            17  O1a O     0.1759   -4.1379
            18  C1a C     6.0517   -2.5724
            19  O2b O    -0.5586   -1.2276
            20  P1b P    -1.4207   -1.2276
            21  O2b O    -1.4172   -0.3690
            22  O1c O    -1.4241   -2.0897
            23  O3b O    -2.2828   -1.2241
            24  C1y C    -0.9172    0.3310
            25  C1y C    -1.1724    1.1103
            26  C1x C    -0.0828    0.3310
            27  O2x O    -0.5138    1.5828
            28  C1b C    -1.9931    1.3724
            29  C1y C     0.1552    1.0966
            30  O2b O    -2.1690    2.5448
            31  R   R     0.9414    1.3448
            32  P1b P    -2.9759    2.5414
            33  O2b O    -2.9690    3.3448
            34  O1c O    -2.9793    1.7310
            35  O3b O    -3.7793    2.5448
            36  C1y C    -2.4931    3.9966
            37  C1y C    -2.7483    4.7724
            38  C1x C    -1.6621    3.9966
            39  O2x O    -2.0931    5.2483
            40  C1b C    -3.5172    5.0172
            41  C1y C    -1.4207    4.7621
            42  O1a O    -4.1172    4.4690
            43  R   R    -0.6345    5.0000
BOND        47
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   24  21 1 #Down
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1 #Up
            28   26  29 1
            29   28  30 1
            30   29  31 1 #Up
            31   30  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35   36  33 1 #Down
            36   36  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Up
            40   38  41 1
            41   40  42 1
            42   41  43 1 #Up
            43    5   9 1
            44   11  14 1
            45   12  13 1
            46   27  29 1
            47   39  41 1


entry: C03392
name: --- - Dimethylsulfonioacetate
formula: C4H9O2S
kcf:
ATOM        7
            1   C6a C     0.7552    0.0172
            2   C1b C     0.0414    0.4310
            3   O6a O     1.4655    0.4310
            4   O6a O     0.7552   -0.8069
            5   S0  S    -0.6724    0.0172 #+
            6   C1a C    -1.2586    0.6069
            7   C1a C    -1.0862   -0.6931
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 1


entry: C03393
name: --- - 4-Phospho-D-erythronate - 4-Phosphoerythronate
formula: C4H9O8P
kcf:
ATOM        13
            1   P1b P    19.5844  -16.8571
            2   O2b O    18.1808  -16.8571
            3   O1c O    20.9817  -16.8571
            4   O1c O    19.5715  -18.1844
            5   O3b O    19.5715  -15.5233
            6   C1b C    16.9766  -16.1552
            7   C1c C    16.9831  -14.7515
            8   C1c C    16.9894  -13.3542
            9   O1a O    18.2404  -14.7515
            10  C6a C    16.9960  -11.9506
            11  O1a O    18.2531  -13.3542
            12  O6a O    15.7854  -11.2552
            13  O6a O    18.2063  -11.2423
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2


entry: C03394
name: --- - Erythrulose 1-phosphate
formula: C4H9O7P
kcf:
ATOM        12
            1   P1b P    19.7637  -12.6919
            2   O2b O    18.3658  -12.6919
            3   O1c O    21.1614  -12.6919
            4   O1c O    19.7508  -11.2940
            5   O3b O    19.7508  -14.0961
            6   C1b C    17.1547  -13.3941
            7   C5a C    17.1547  -14.7918
            8   C1c C    17.1547  -16.1963
            9   O5a O    18.5526  -14.7918
            10  C1b C    17.1547  -17.5940
            11  O1a O    15.7504  -16.1963
            12  O1a O    18.3658  -18.2963
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 2
            9     8  10 1
            10    8  11 1
            11   10  12 1


entry: C03395
name: --- - Fatty acid methyl ester
formula: C2H3O2R
kcf:
ATOM        5
            1   R   R     1.6333   -6.9292
            2   C7a C     2.3500   -6.5125
            3   O7a O     3.0625   -6.9292
            4   C1a C     3.7792   -6.5125
            5   O7a O     2.3500   -5.6833
BOND        4
            1     2   3 1
            2     1   2 1
            3     3   4 1
            4     2   5 2


entry: C03400
name: --- - Glycoside of aldohexose
formula: C6H11O6R
kcf:
ATOM        13
            1   C1y C    17.1109  -13.3862
            2   O2x O    18.3208  -12.6849
            3   C1y C    17.1109  -14.7891
            4   C1b C    15.9139  -12.6849
            5   C1y C    19.5434  -13.3862
            6   C1y C    18.3208  -15.4843
            7   O1a O    15.9139  -15.4843
            8   O1a O    14.8391  -13.5923
            9   C1y C    19.5434  -14.7891
            10  O2a O    20.7598  -12.6849
            11  O1a O    18.3208  -16.8871
            12  O1a O    20.7598  -15.4843
            13  R   R    21.9695  -13.3862
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1


entry: C03401
formula: C3H8N2O2
name:
--- 
- L-2,3-Diaminopropanoate
- L-2,3-Diaminopropionate
- L-2,3-Diaminopropionic acid
- L-2,3-Diaminopropanoic acid

kcf:
ATOM        7
            1   C1c C     0.1000   -0.1759
            2   C6a C    -0.6103    0.2345
            3   C1b C     0.8172    0.2345
            4   N1a N     0.1000   -1.0035
            5   O6a O    -1.3276   -0.1759
            6   O6a O    -0.6103    1.0655
            7   N1a N     1.5310   -0.1759
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C03402
name: --- - L-Asparaginyl-tRNA(Asn) - Asn-tRNA(Asn) - Asparaginyl-tRNA(Asn)
formula: C14H23N2O12PR2(C5H8O6PR)n
kcf:
ATOM        44
            1   C1y C     0.1793    0.5276
            2   C1y C    -0.0517    1.2276
            3   C1y C     0.9276    0.5276
            4   O2b O    -0.2690   -0.1000
            5   O2x O     0.5414    1.6517
            6   C1b C    -0.7862    1.4621
            7   C1y C     1.1379    1.2138
            8   O1a O     1.3655   -0.0690
            9   P1b P    -0.2724   -0.8690
            10  O2b O    -0.9448    2.5138
            11  R   R     1.8448    1.4379
            12  O2b O     0.5000   -0.8690
            13  O1c O    -0.2759   -1.6414
            14  O3b O    -1.0448   -0.8655
            15  P1b P    -1.6655    2.5103
            16  C1b C     0.6517   -1.9207
            17  O2b O    -1.6621    3.2310
            18  O1c O    -1.6690    1.7828
            19  O3b O    -2.3897    2.5138
            20  C1y C     1.3862   -2.1586
            21  C1y C    -1.2345    3.8207
            22  C1y C     1.6138   -2.8586
            23  O2x O     1.9793   -1.7345
            24  C1y C    -1.4621    4.5103
            25  C1y C    -0.4897    3.8207
            26  C1y C     2.3655   -2.8586
            27  O7a O     1.1621   -3.4793
            28  C1y C     2.5759   -2.1690
            29  O2x O    -0.8759    4.9379
            30  C1b C    -2.1517    4.7276
            31  C1y C    -0.2724    4.5000
            32  O1a O    -0.0517    3.2241
            33  O1a O     2.8034   -3.4552
            34  C7a C     0.4241   -3.4000
            35  R   R     3.3103   -1.9276
            36  O1a O    -2.6931    4.2379
            37  R   R     0.4310    4.7172
            38  C1c C    -0.0103   -3.9966
            39  O7a O     0.1276   -2.7241
            40  C1b C    -0.7483   -3.9172
            41  N1a N     0.2862   -4.6724
            42  C5a C    -1.1828   -4.5138
            43  N1a N    -1.9207   -4.4345
            44  O5a O    -0.8862   -5.1897
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: C03404
name: --- - L-Tyrosine methyl ester
formula: C10H13NO3
kcf:
ATOM        14
            1   C8y C    17.2167  -14.5363
            2   C1b C    18.4195  -13.8352
            3   C8x C    17.2167  -15.9383
            4   C8x C    16.0012  -13.8352
            5   C1c C    19.4934  -14.7549
            6   C8x C    16.0012  -16.6457
            7   C8x C    14.7986  -14.5363
            8   C7a C    20.8054  -14.2855
            9   N1a N    19.4934  -16.2020
            10  C8y C    14.7986  -15.9317
            11  O7a O    21.9373  -15.1087
            12  O7a O    20.7740  -12.9413
            13  O1a O    13.5832  -16.6457
            14  C1a C    23.2171  -14.5363
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   10  13 1
            13   11  14 1
            14    7  10 2


entry: C03405
name: --- - Lactosylceramide sulfate
formula: C31H56NO16SR
kcf:
ATOM        50
            1   C1y C     8.1371  -13.9185
            2   C1y C     8.1592  -13.1013
            3   O2a O     7.4042  -14.3161
            4   C1y C     8.8333  -14.3492
            5   O2x O     8.8699  -12.7030
            6   C1b C     7.4408  -12.6740
            7   C1y C     6.7010  -14.7178
            8   C1y C     9.5621  -13.9517
            9   O1a O     8.8070  -15.1741
            10  C1y C     9.5842  -13.1303
            11  O1a O     6.7376  -13.1047
            12  O2x O     5.9826  -14.2905
            13  C1y C     6.6754  -15.5461
            14  O1a O    10.2652  -14.3859
            15  O2a O    10.3095  -12.7439
            16  C1y C     5.2650  -14.6846
            17  C1y C     5.9460  -15.9327
            18  O1a O     7.2755  -15.8441
            19  C1b C    11.0314  -13.1525
            20  C1y C     5.2462  -15.5129
            21  C1b C     4.5576  -14.2573
            22  O2a O     5.9238  -16.7651
            23  C1c C    11.7456  -12.7293
            24  O1a O     4.5023  -15.9105
            25  O1a O     3.8544  -14.6846
            26  C1c C    12.4784  -13.1379
            27  N1b N    11.7421  -11.8969
            28  C2b C    13.2003  -12.7107
            29  O1a O    12.4861  -13.9663
            30  C5a C    12.4529  -11.4772
            31  C2b C    13.9221  -13.1193
            32  O5a O    12.4418  -10.6447
            33  R   R    13.1781  -11.8781
            34  C1b C    14.6363  -12.6996
            35  C1b C    15.3616  -13.1082
            36  C1b C    16.0835  -12.6850
            37  C1b C    16.8053  -13.0936
            38  C1b C    17.5272  -12.6664
            39  C1b C    18.2525  -13.0716
            40  C1b C    18.9708  -12.6518
            41  C1b C    19.6961  -13.0605
            42  C1b C    20.4103  -12.6408
            43  C1b C    21.1432  -13.0460
            44  C1b C    21.8574  -12.6297
            45  C1b C    22.5828  -13.0349
            46  C1a C    23.3012  -12.6111
            47  S4a S     5.9167  -17.5875
            48  O1d O     6.7417  -17.5875
            49  O3c O     5.0917  -17.5875
            50  O3c O     5.9125  -18.4125
BOND        51
            1     2   5 1
            2     2   6 1 #Up
            3     7   3 1 #Up
            4     4   8 1
            5     4   9 1 #Up
            6     5  10 1
            7     6  11 1
            8     7  12 1
            9     7  13 1
            10    8  14 1 #Down
            11   10  15 1 #Up
            12   12  16 1
            13   13  17 1
            14   13  18 1 #Down
            15   15  19 1
            16   16  20 1
            17   16  21 1 #Up
            18   17  22 1 #Up
            19   19  23 1
            20   20  24 1 #Up
            21   21  25 1
            22   23  26 1
            23   23  27 1 #Down
            24   26  28 1
            25   26  29 1 #Up
            26   27  30 1
            27   28  31 2
            28   30  32 2
            29   30  33 1
            30   31  34 1
            31   34  35 1
            32   35  36 1
            33   36  37 1
            34   37  38 1
            35   38  39 1
            36   39  40 1
            37   40  41 1
            38   41  42 1
            39   42  43 1
            40   43  44 1
            41   44  45 1
            42   45  46 1
            43    8  10 1
            44   17  20 1
            45   22  47 1
            46    1   2 1
            47   47  48 1
            48    1   3 1 #Down
            49   47  49 2
            50    1   4 1
            51   47  50 2


entry: C03406
formula: C10H18N4O6
name:
--- 
- N-(L-Arginino)succinate
- N(omega)-(L-Arginino)succinate
- L-Argininosuccinate
- L-Argininosuccinic acid
- L-Arginosuccinic acid

kcf:
ATOM        20
            1   C1c C     1.9414   -0.0828
            2   N1b N     1.2207   -0.4966
            3   C1b C     2.6552   -0.4966
            4   C6a C     1.9414    0.7448
            5   C2c C     0.5034   -0.0828
            6   C6a C     3.3724   -0.0828
            7   O6a O     1.2207    1.1621
            8   O6a O     2.6552    1.1621
            9   N1b N    -0.2172   -0.4966
            10  N2a N     0.5034    0.7448
            11  O6a O     4.0931   -0.4966
            12  O6a O     3.3724    0.7448
            13  C1b C    -0.9345   -0.0828
            14  C1b C    -1.6517   -0.4966
            15  C1b C    -2.3724   -0.0828
            16  C1c C    -3.0862   -0.4966
            17  C6a C    -3.8034   -0.0828
            18  N1a N    -3.0862   -1.3241
            19  O6a O    -4.5241   -0.4966
            20  O6a O    -3.8034    0.7448
BOND        19
            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     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1 #Down
            18   17  19 1
            19   17  20 2


entry: C03408
name: --- - N-Acetylgalactosaminate
formula: C8H13NO7
kcf:
ATOM        16
            1   C1y C    19.5422  -15.0959
            2   C1y C    18.3199  -15.8035
            3   C1y C    19.5422  -13.6998
            4   N1b N    20.8217  -15.8035
            5   C1y C    17.1041  -15.0959
            6   O1a O    18.3199  -17.1295
            7   O2x O    18.3199  -12.9985
            8   O1a O    20.7517  -12.9985
            9   C5a C    20.8152  -17.1995
            10  C1y C    17.1041  -13.6998
            11  O1a O    15.9075  -15.8035
            12  C1a C    21.9546  -17.9006
            13  O5a O    19.6757  -17.9643
            14  C6a C    15.9075  -12.9985
            15  O6a O    14.8333  -13.9056
            16  O6a O    15.9204  -11.5898
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15   14  16 2
            16    7  10 1


entry: C03409
name: --- - N-Formimino-L-aspartate - N-Formimidoyl-L-aspartate
formula: C5H8N2O4
kcf:
ATOM        11
            1   C1c C    19.0488  -13.9436
            2   C1b C    17.8129  -13.3062
            3   N1b N    19.0359  -15.4565
            4   C6a C    20.2978  -13.3190
            5   C6a C    16.6541  -14.0658
            6   C2b C    20.2463  -16.1647
            7   O6a O    21.4887  -14.0595
            8   O6a O    20.2978  -11.9414
            9   O6a O    16.6475  -15.4427
            10  O6a O    15.3729  -13.4350
            11  N2a N    20.2334  -17.5617
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2


entry: C03410
name: --- - N-Glycoloyl-neuraminate - N-Glycolylneuraminate - NeuNGc
formula: C11H19NO10
kcf:
ATOM        22
            1   C1y C    -0.1448    0.2414
            2   C1y C    -0.1448   -0.5862
            3   O2x O     0.5759    0.6552
            4   C1c C    -0.8621    0.6552
            5   C1y C     0.5759   -1.0035
            6   N1b N    -0.8621   -1.0035
            7   C1z C     1.2931    0.2414
            8   C1c C    -0.8621    1.4828
            9   O1a O    -1.5793    0.2414
            10  C1x C     1.2931   -0.5862
            11  O1a O     0.5793   -1.8345
            12  C5a C    -0.8586   -1.8310
            13  C6a C     1.8759    0.8345
            14  O1a O     2.0897    0.0276
            15  C1b C    -1.5793    1.9000
            16  O1a O    -0.1414    1.9000
            17  C1b C    -1.5724   -2.2448
            18  O5a O    -0.1448   -2.2414
            19  O6a O     2.6793    0.6207
            20  O6a O     1.6552    1.6345
            21  O1a O    -1.5793    2.7310
            22  O1a O    -2.2897   -1.8345
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Either
            13    7  14 1
            14    8  15 1
            15    8  16 1 #Up
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 2
            20   15  21 1
            21   17  22 1
            22    7  10 1


entry: C03411
name: --- - N-Glycosyl-L-asparagine
formula: C10H18N2O8
kcf:
ATOM        20
            1   C1y C    17.7741  -15.1130
            2   O2x O    16.5482  -14.4096
            3   C1y C    17.7741  -16.5195
            4   N1b N    19.1272  -14.3396
            5   C1y C    15.3288  -15.1130
            6   C1y C    16.5482  -17.2163
            7   O1a O    18.9872  -17.2163
            8   C5a C    19.0830  -12.9027
            9   C1y C    15.3288  -16.5195
            10  C1b C    14.1287  -14.4096
            11  O1a O    16.5482  -18.6164
            12  C1b C    20.2378  -12.1414
            13  O5a O    17.8054  -12.2834
            14  O1a O    14.1287  -17.2163
            15  O1a O    13.0513  -15.3130
            16  C1c C    21.4702  -12.7802
            17  C6a C    22.7156  -12.1608
            18  N1a N    21.4702  -14.3600
            19  O6a O    23.9091  -12.8964
            20  O6a O    22.7156  -10.7865
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   17  20 2
            20    6   9 1


entry: C03412
name: --- - N-Palmitoylglycoprotein
formula: C42H74N5O18R
kcf:
ATOM        66
            1   C1y C    -1.3379    1.6690
            2   C1y C    -1.8035    1.0655
            3   O2a O    -0.6000    1.5724
            4   O2x O    -1.6276    2.3724
            5   C1y C    -2.5483    1.1759
            6   N1b N    -1.5207    0.3724
            7   C1y C     0.1414    1.4690
            8   C1y C    -2.3759    2.4690
            9   C1y C    -2.8379    1.8759
            10  O1a O    -3.0138    0.5862
            11  C5a C    -1.9828   -0.2207
            12  C1y C     0.6034    2.0621
            13  C1y C     0.4310    0.7690
            14  C1b C    -2.6621    3.1621
            15  O2a O    -3.5793    1.9793
            16  C1a C    -1.7000   -0.9172
            17  O5a O    -2.6828   -0.2345
            18  O2x O     1.3517    1.9655
            19  C1b C     0.3172    2.7552
            20  C1y C     1.1759    0.6586
            21  O1a O    -0.0310    0.1759
            22  O1a O    -2.2034    3.7586
            23  C1y C    -4.3207    2.0759
            24  C1y C     1.6414    1.2621
            25  O1a O     0.7759    3.3483
            26  N1b N     1.4586   -0.0379
            27  O2x O    -4.6069    2.7793
            28  C1y C    -4.7828    1.4724
            29  N1b N     2.8621    1.0000
            30  C5a C     0.9966   -0.6276
            31  C1y C    -5.3552    2.8793
            32  C1y C    -5.5310    1.5828
            33  O1a O    -4.5000    0.7793
            34  C5a C     3.1483    0.3069
            35  C1a C     1.2793   -1.3241
            36  O5a O     0.2586   -0.6207
            37  C1y C    -5.8172    2.2862
            38  C1b C    -5.6414    3.5724
            39  O1a O    -5.9931    0.9931
            40  C1c C     3.8897    0.2069
            41  O5a O     2.6897   -0.2897
            42  O1a O    -6.5586    2.3862
            43  O1a O    -5.1828    4.1655
            44  C1c C     4.1759   -0.4897
            45  R   R     4.3483    0.8000
            46  N1b N     3.7172   -1.0828
            47  C5a C     4.9207   -0.5897
            48  C5a C     3.3517   -1.7345
            49  N1a N     5.3759    0.0069
            50  O5a O     5.2035   -1.2828
            51  C1b C     2.6000   -1.7414
            52  O5a O     3.7310   -2.3828
            53  C1b C     2.2310   -2.3966
            54  C1b C     1.4828   -2.4035
            55  C1b C     1.1138   -3.0552
            56  C1b C     0.3276   -3.0483
            57  C1b C    -0.0448   -3.6966
            58  C1b C     0.3276   -4.3483
            59  C1b C     1.0793   -4.3517
            60  C1b C     1.4552   -3.7069
            61  C1b C     2.1103   -4.0759
            62  C1b C     2.7552   -3.6931
            63  C1b C     3.4069   -4.0621
            64  C1b C     4.0552   -3.6828
            65  C1b C     4.7069   -4.0517
            66  C1a C     5.3552   -3.6724
BOND        68
            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     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   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1
            24   19  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1
            37   31  38 1 #Up
            38   32  39 1 #Up
            39   34  40 1
            40   34  41 2
            41   37  42 1 #Down
            42   38  43 1
            43   40  44 1
            44   40  45 1
            45   44  46 1 #Up
            46   44  47 1
            47   46  48 1
            48   47  49 1
            49   47  50 2
            50   48  51 1
            51   48  52 2
            52   51  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66    8   9 1
            67   20  24 1
            68   32  37 1


entry: C03413
name: --- - N1,N12-Diacetylspermine
formula: C14H30N4O2
kcf:
ATOM        20
            1   C5a C    27.5976  -15.1036
            2   N1b N    25.9648  -14.3205
            3   C1a C    28.6822  -14.3685
            4   O5a O    27.5917  -16.5196
            5   C1b C    24.8382  -14.9892
            6   C1b C    23.6934  -14.3446
            7   C1b C    22.5667  -15.0133
            8   N1b N    21.4280  -14.2985
            9   C1b C    19.8990  -15.0750
            10  C1b C    18.7603  -14.2903
            11  C1b C    17.5576  -15.0991
            12  C1b C    16.2789  -14.2505
            13  N1b N    14.7334  -15.1473
            14  C1b C    13.5885  -14.3626
            15  C1b C    12.4619  -15.0315
            16  C1b C    11.3230  -14.3927
            17  N1b N    10.1904  -15.0615
            18  C5a C     9.0516  -14.4168
            19  C1a C     9.0336  -13.1033
            20  O5a O     7.9249  -15.0856
BOND        19
            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   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2


entry: C03414
name: --- - N2-Malonyl-D-tryptophan
formula: C14H14N2O5
kcf:
ATOM        21
            1   C8y C    16.8462  -13.4594
            2   C8y C    18.2516  -13.4916
            3   C8y C    16.4143  -14.8068
            4   C8x C    15.9372  -12.3827
            5   C1b C    19.0962  -12.3956
            6   C8x C    18.6255  -14.8326
            7   N4x N    17.4716  -15.6255
            8   C8x C    15.0218  -15.0712
            9   C8x C    14.5511  -12.6536
            10  C1c C    20.4179  -12.8277
            11  C8x C    14.0805  -14.0074
            12  N1b N    20.7015  -14.2072
            13  C6a C    21.4557  -11.9058
            14  C5a C    21.4106  -15.4193
            15  O6a O    22.7838  -12.3505
            16  O6a O    21.1786  -10.5713
            17  C1b C    20.7207  -16.6377
            18  O5a O    22.8225  -15.4128
            19  C6a C    21.4299  -17.8498
            20  O6a O    22.8289  -17.8369
            21  O6a O    20.7336  -19.0682
BOND        22
            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 #Down
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   17  19 1
            19   19  20 1
            20   19  21 2
            21    6   7 1
            22    9  11 1


entry: C03415
name: --- - N2-Succinyl-L-ornithine - (2S)-5-Amino-2-(3-carboxypropanoylamino)pentanoic acid
formula: C9H16N2O5
kcf:
ATOM        16
            1   C1c C    19.6341  -16.1526
            2   N1b N    19.6278  -14.7499
            3   C1b C    18.4180  -16.8541
            4   C6a C    20.8440  -16.8541
            5   C5a C    19.6341  -13.3534
            6   C1b C    17.2082  -16.1526
            7   O6a O    20.8440  -18.3206
            8   O6a O    22.0601  -16.1526
            9   C1b C    18.4245  -12.6521
            10  O5a O    20.8440  -12.6521
            11  C1b C    15.9985  -16.8541
            12  C1b C    17.2082  -13.3534
            13  N1a N    14.7822  -16.1526
            14  C6a C    15.9985  -12.6521
            15  O6a O    16.0049  -11.2557
            16  O6a O    14.7887  -13.3600
BOND        15
            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     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 2


entry: C03416
name: --- - N6,N6-Dimethyladenosine
formula: C12H17N5O4
kcf:
ATOM        21
            1   N4y N    20.6264  -14.6624
            2   C8y C    19.3523  -14.2826
            3   C1y C    19.8484  -16.6958
            4   C8x C    21.3797  -13.5661
            5   C8y C    19.3218  -12.9535
            6   N5x N    18.1948  -14.9809
            7   O2x O    18.7399  -15.9485
            8   C1y C    19.4809  -17.9821
            9   N5x N    20.5774  -12.5247
            10  C8y C    18.1519  -12.2982
            11  C8x C    17.0187  -14.3439
            12  C1y C    17.6924  -16.7755
            13  C1y C    18.1457  -18.0189
            14  O1a O    20.4671  -19.0531
            15  N5x N    16.9942  -12.9902
            16  N1c N    18.1274  -10.8465
            17  C1b C    16.4125  -16.4141
            18  O1a O    17.3189  -19.0338
            19  C1a C    19.2727  -10.1605
            20  C1a C    16.9637  -10.1273
            21  O1a O    15.4569  -17.3450
BOND        23
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21    5   9 1
            22   11  15 1
            23   12  13 1


entry: C03417
name: --- - Ngamma-Nitro-L-arginine
formula: C6H13N5O4
kcf:
ATOM        15
            1   N1b N    17.0475  -15.6822
            2   C1b C    18.4689  -15.4646
            3   C2c C    16.4066  -14.5277
            4   C1b C    19.3031  -16.4740
            5   N1b N    14.7873  -14.5614
            6   N2a N    17.1018  -13.3671
            7   C1b C    20.5361  -16.0328
            8   N2b N    13.9834  -13.0563 #+
            9   C1c C    21.6301  -16.7641
            10  O3a O    12.4058  -13.0563
            11  O0  O    13.9834  -11.3698 #-
            12  C6a C    22.8572  -16.3290
            13  N1a N    21.6942  -18.2933
            14  O6a O    23.9332  -17.0845
            15  O6a O    22.8572  -15.0232
BOND        14
            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     7   9 1
            9     8  10 2
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   12  14 1
            14   12  15 2


entry: C03418
name: --- - Nucleoside 2'-phosphate
formula: C5H10O7PR
kcf:
ATOM        14
            1   C1y C     0.0138   -0.1000
            2   C1y C    -0.8172   -0.1000
            3   C1y C     0.2655    0.6862
            4   O2b O     0.4966   -0.7724
            5   C1y C    -1.0690    0.6862
            6   O1a O    -1.3035   -0.7724
            7   O2x O    -0.4034    1.1655
            8   R   R     1.0483    0.9448
            9   P1b P     1.3172   -0.7724
            10  C1b C    -1.8517    0.9448
            11  O1c O     2.1414   -0.7724
            12  O1c O     1.3172    0.0552
            13  O3b O     1.3172   -1.5931
            14  O1a O    -2.4655    0.3966
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1 #Up
            10    9  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14    5   7 1


entry: C03419
name: --- - Nucleoside 3'-phosphate
formula: C5H10O7PR
kcf:
ATOM        14
            1   C1y C     0.3000   -0.1172
            2   C1y C     0.0483    0.6690
            3   C1y C     1.1310   -0.1172
            4   O2b O    -0.1897   -0.7862
            5   O2x O     0.7138    1.1517
            6   C1b C    -0.7379    0.9310
            7   C1y C     1.3828    0.6690
            8   O1a O     1.6138   -0.7862
            9   P1b P    -1.0172   -0.7862
            10  O1a O    -1.5276    0.6000
            11  R   R     2.1621    0.9310
            12  O1c O    -1.0207   -1.6103
            13  O1c O    -1.8414   -0.7828
            14  O3b O    -1.0207    0.0379
BOND        14
            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    5   7 1


entry: C03422
name: --- - O-Palmitoylglycoprotein
formula: C44H77N5O19
kcf:
ATOM        68
            1   C1y C     0.9621    0.0241
            2   C1y C     0.9586   -0.5276
            3   O2a O     1.4310    0.2931
            4   O2x O     0.4862    0.3034
            5   C1y C     0.4793   -0.7931
            6   N1b N     1.4276   -0.8034
            7   C1y C     1.9035    0.5621
            8   C1y C     0.0103    0.0276
            9   C1y C     0.0207   -0.4931
            10  O1a O     0.4759   -1.3379
            11  C5a C     1.4345   -1.3379
            12  C1y C     1.9069    1.1035
            13  C1y C     2.3759    0.2828
            14  C1b C    -0.4586    0.3034
            15  O2a O    -0.4655   -0.7828
            16  C1a C     1.8897   -1.6241
            17  O5a O     0.9483   -1.6138
            18  O2x O     2.3828    1.3793
            19  C1b C     1.4379    1.3793
            20  C1y C     2.8552    0.5483
            21  O1a O     2.3724   -0.2621
            22  O1a O    -0.4552    0.8483
            23  C1y C    -0.9345   -1.0517
            24  C1y C     2.8586    1.1000
            25  O1a O     1.4414    1.9207
            26  N1b N     3.3241    0.2724
            27  O2x O    -1.4103   -0.7724
            28  C1y C    -0.9379   -1.6035
            29  N1b N     3.3310    1.3690
            30  C5a C     3.3172   -0.2724
            31  C1y C    -1.8862   -1.0448
            32  C1y C    -1.4138   -1.8690
            33  O1a O    -0.4690   -1.8793
            34  C5a C     3.8000    1.0931
            35  C1a C     3.7862   -0.5483
            36  O5a O     2.8448   -0.5414
            37  C1y C    -1.8897   -1.5897
            38  C1b C    -2.3552   -0.7724
            39  O1a O    -1.4207   -2.4138
            40  C1b C     4.2724    1.3621
            41  O5a O     3.7966    0.5517
            42  O1a O    -2.3621   -1.8586
            43  O7a O    -2.3517   -0.2276
            44  C1c C     4.7414    1.0897
            45  C7a C    -2.8207    0.0448
            46  N1b N     4.7379    0.5448
            47  C5a C     5.2138    1.3586
            48  C1b C    -3.2897   -0.2276
            49  O7a O    -2.8207    0.5897
            50  C5a C     5.2069    0.2724
            51  N1a N     5.2172    1.9035
            52  O5a O     5.6828    1.0828
            53  C1b C    -3.7621    0.0448
            54  C1a C     5.6793    0.5414
            55  O5a O     5.2207   -0.3000
            56  C1b C    -4.2345   -0.2276
            57  C1b C    -4.7034    0.0448
            58  C1b C    -5.1759   -0.2276
            59  C1b C    -5.6448    0.0448
            60  C1b C    -6.1172   -0.2276
            61  C1b C    -6.5897    0.0483
            62  C1b C    -6.5931    0.5931
            63  C1b C    -6.1241    0.8655
            64  C1b C    -5.6517    0.5966
            65  C1b C    -5.1759    0.8586
            66  C1b C    -4.7103    0.5793
            67  C1b C    -4.2345    0.8448
            68  C1a C    -3.7690    0.5655
BOND        70
            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     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   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1
            24   19  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1
            37   31  38 1 #Up
            38   32  39 1 #Up
            39   34  40 1
            40   34  41 2
            41   37  42 1 #Down
            42   38  43 1
            43   40  44 1
            44   43  45 1
            45   44  46 1 #Up
            46   44  47 1
            47   45  48 1
            48   45  49 2
            49   46  50 1
            50   47  51 1
            51   47  52 2
            52   48  53 1
            53   50  54 1
            54   50  55 2
            55   53  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68    8   9 1
            69   20  24 1
            70   32  37 1


entry: C03423
name: --- - O-beta-D-Glucosylzeatin - O-beta-D-Glucosyl-trans-zeatin
formula: C16H23N5O6
kcf:
ATOM        27
            1   C1y C    28.6300  -13.7900
            2   O2x O    29.3300  -12.5300
            3   C1y C    27.2300  -13.7900
            4   C1y C    28.6300  -11.3400
            5   C1y C    26.5300  -12.5300
            6   O1a O    26.5300  -14.9800
            7   C1y C    27.2300  -11.3400
            8   C1b C    29.3300  -10.1500
            9   O1a O    25.1300  -12.6000
            10  O1a O    26.5300  -10.1500
            11  O1a O    28.6300   -8.9600
            12  C8y C    32.4100  -22.3300
            13  C8y C    32.4100  -23.7300
            14  C8y C    33.6000  -21.6300
            15  N5x N    31.0800  -21.8400
            16  N4x N    31.0800  -24.1500
            17  N5x N    33.6000  -24.4300
            18  N5x N    34.8600  -22.3300
            19  N1b N    33.6000  -20.2300
            20  C8x C    30.2400  -23.0300
            21  C8x C    34.8600  -23.7300
            22  C1b C    32.4100  -19.5300
            23  C2b C    32.4100  -18.1300
            24  C2c C    31.2200  -17.4300
            25  C1a C    29.9600  -18.1300
            26  C1b C    31.2200  -16.0300
            27  O2a O    30.0300  -15.3300
BOND        29
            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     4   8 1 #Up
            8     5   9 1 #Up
            9     7  10 1 #Down
            10    8  11 1
            11    5   7 1
            12   12  13 2
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   15  20 2
            20   17  21 2
            21   19  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   16  20 1
            27   18  21 1
            28   26  27 1
            29    1  27 1 #Up


entry: C03424
name: --- - O-beta-D-Xylosylprotein
formula: C9H14N2O7R2(C2H2NOR)n
kcf:
ATOM        25
            1   C1y C    -2.6759    0.1034
            2   C1y C    -2.6759   -0.7207
            3   O7a O    -1.9621    0.5172
            4   O2x O    -3.3931    0.5172
            5   C1y C    -3.3931   -1.1345
            6   O1a O    -1.9621   -1.1345
            7   C7a C    -1.2517    0.1034
            8   C1x C    -4.1069    0.1034
            9   C1y C    -4.1069   -0.7207
            10  O1a O    -3.3931   -1.9586
            11  C1c C    -0.5379    0.5138
            12  O7a O    -1.2517   -0.7207
            13  O1a O    -4.8207   -1.1310
            14  N1b N     0.1759    0.1000
            15  R   R    -0.5345    1.3379
            16  C5a C     0.8862    0.5103
            17  C1c C     1.7069    0.0966
            18  O5a O     0.8897    1.3345
            19  N1b N     2.4207    0.5034
            20  R   R     1.7069   -0.7276
            21  C5a C     3.1345    0.0931
            22  C1c C     3.9069    0.5000
            23  O5a O     3.1310   -0.7310
            24  N1a N     4.6207    0.0897
            25  R   R     3.9103    1.3241
BOND        25
            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
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 2
            12    9  13 1 #Down
            13   11  14 1
            14   11  15 1 #Down
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 1
            19   17  20 1 #Up
            20   19  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1 #Down
            25    8   9 1


entry: C03425
name: --- - Oleic acid methyl ester - Methyl oleate
formula: C19H36O2
kcf:
ATOM        21
            1   C1b C    21.2399  -15.8227
            2   C1b C    20.0429  -15.1268
            3   C1b C    22.4368  -15.1268
            4   C1b C    18.8396  -15.8227
            5   C1b C    23.6337  -15.8227
            6   C2b C    17.6427  -15.1268
            7   C1b C    24.8307  -15.1268
            8   C2b C    16.4457  -15.8227
            9   C1b C    26.0340  -15.8227
            10  C1b C    15.2490  -15.1268
            11  C7a C    27.2309  -15.1268
            12  C1b C    14.0521  -15.8227
            13  O7a O    28.4279  -15.8227
            14  O7a O    27.2243  -13.7413
            15  C1b C    12.8485  -15.1268
            16  C1a C    30.0215  -15.3025
            17  C1b C    11.6518  -15.8227
            18  C1b C    10.4549  -15.1268
            19  C1b C     9.2579  -15.8227
            20  C1b C     8.0610  -15.1268
            21  C1a C     6.8641  -15.8227
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1


entry: C03427
name: --- - Prephytoene diphosphate
formula: C40H68O7P2
kcf:
ATOM        49
            1   C1z C    19.4289  -24.5124
            2   C1y C    18.2265  -23.7762
            3   C1y C    19.4166  -23.0645
            4   C1b C    20.6560  -23.8559
            5   C1a C    19.4866  -25.9112
            6   C2b C    16.9811  -24.4265
            7   C1b C    19.3798  -21.8437
            8   C1b C    21.8340  -24.6044
            9   C2c C    15.8031  -23.6903
            10  O2b O    20.5640  -21.0952
            11  C2b C    23.0671  -23.9418
            12  C1b C    14.5700  -24.3468
            13  C1a C    14.5823  -22.9848
            14  P1b P    21.9628  -21.0889
            15  C2c C    24.2572  -24.6841
            16  C1b C    13.3614  -23.6043
            17  O2c O    23.3676  -21.0889
            18  O1c O    21.9628  -19.6964
            19  O3b O    21.9628  -22.4939
            20  C1b C    25.4903  -24.0215
            21  C1a C    24.2326  -26.1136
            22  C2b C    13.3491  -22.2118
            23  P1b P    24.7603  -21.0889
            24  C1b C    26.6866  -24.7640
            25  C2c C    14.5700  -21.5001
            26  O1c O    24.7603  -19.6964
            27  O1c O    26.1651  -21.0889
            28  O3b O    24.7603  -22.4939
            29  C2b C    27.9260  -24.1075
            30  C1b C    14.5577  -20.1013
            31  C1a C    15.6252  -21.9970
            32  C2c C    29.1162  -24.8497
            33  C1b C    15.7602  -19.3957
            34  C1b C    30.3494  -24.1872
            35  C1a C    29.1162  -26.3284
            36  C2b C    15.7602  -17.9969
            37  C1b C    31.5272  -24.9296
            38  C2c C    16.9688  -17.2853
            39  C2b C    32.7665  -24.2731
            40  C1b C    16.9811  -15.9970
            41  C1a C    18.3368  -18.0092
            42  C2c C    33.9506  -25.0154
            43  C1b C    18.3246  -15.2117
            44  C1a C    35.1899  -24.3528
            45  C1a C    33.9751  -26.4387
            46  C2b C    18.3368  -13.8251
            47  C2c C    19.5516  -13.1135
            48  C1a C    19.5639  -11.7367
            49  C1a C    20.8953  -13.8129
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1 #Down
            6     3   7 1 #Up
            7     4   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   20  24 1
            24   22  25 2
            25   23  26 1
            26   23  27 1
            27   23  28 2
            28   24  29 1
            29   25  30 1
            30   25  31 1
            31   29  32 2
            32   30  33 1
            33   32  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   36  38 2
            38   37  39 1
            39   38  40 1
            40   38  41 1
            41   39  42 2
            42   40  43 1
            43   42  44 1
            44   42  45 1
            45   43  46 1
            46   46  47 2
            47   47  48 1
            48   47  49 1
            49    2   3 1


entry: C03428
name: --- - Presqualene diphosphate
formula: C30H52O7P2
kcf:
ATOM        39
            1   C1y C    26.1390  -19.4970
            2   C1y C    24.9308  -20.2118
            3   C1z C    26.1390  -20.9123
            4   C1b C    26.1390  -18.0958
            5   C2b C    23.7155  -20.9123
            6   C1b C    27.3542  -20.2118
            7   C1a C    26.1460  -22.3136
            8   O2b O    27.3470  -17.3953
            9   C2c C    22.5073  -20.2118
            10  C1b C    28.5695  -20.9123
            11  P1b P    28.7409  -17.3881
            12  C1b C    21.2920  -20.9123
            13  C1a C    22.5073  -18.8106
            14  C2b C    29.7775  -20.2118
            15  O2c O    30.1421  -17.3881
            16  O1c O    28.7409  -15.9941
            17  O3b O    28.7409  -18.7893
            18  C1b C    20.0840  -20.2118
            19  C2c C    30.9927  -20.9123
            20  P1b P    31.5434  -17.3881
            21  C2b C    18.8688  -20.9123
            22  C1b C    32.2009  -20.2118
            23  C1a C    30.9927  -22.3136
            24  O1c O    32.9373  -17.3881
            25  O1c O    31.5434  -15.9941
            26  O3b O    31.5434  -18.7893
            27  C2c C    17.6606  -20.2118
            28  C1b C    33.4162  -20.9123
            29  C1b C    16.4453  -20.9123
            30  C1a C    17.6606  -18.8106
            31  C2b C    34.6244  -20.2118
            32  C1b C    15.2371  -20.2118
            33  C2c C    35.8397  -20.9123
            34  C2b C    14.0218  -20.9123
            35  C1a C    37.0477  -20.2118
            36  C1a C    35.8397  -22.3136
            37  C2c C    12.8138  -20.2118
            38  C1a C    11.5986  -20.9123
            39  C1a C    12.8138  -18.8106
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1 #Down
            5     3   6 1 #Down
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   14  19 2
            19   15  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 2
            27   22  28 1
            28   27  29 1
            29   27  30 1
            30   28  31 1
            31   29  32 1
            32   31  33 2
            33   32  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 2
            37   37  38 1
            38   37  39 1
            39    2   3 1


entry: C03429
name: --- - Protein 5-hydroxylysine
formula: C7H13N3O3R2
kcf:
ATOM        15
            1   C1c C    -0.7138   -0.0276
            2   C5a C    -1.4276   -0.4414
            3   C1b C     0.0000   -0.4414
            4   N1b N    -0.7138    0.7966
            5   N1b N    -2.1448   -0.0276
            6   O5a O    -1.4276   -1.2655
            7   C1b C     0.7138   -0.0276
            8   C5a C     0.0000    1.2103
            9   R   R    -2.8586   -0.4414
            10  C1c C     1.4276   -0.4414
            11  O5a O     0.7138    0.7966
            12  R   R     0.0000    2.0345
            13  C1b C     2.1448   -0.0276
            14  O1a O     1.4276   -1.2655
            15  N1a N     2.8586   -0.4414
BOND        14
            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     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1


entry: C03430
name: --- - Quercetin 7-O-glucoside
formula: C21H22O12
kcf:
ATOM        33
            1   C8y C    19.5617  -14.0906
            2   C8y C    19.5617  -12.6870
            3   O2x O    20.7922  -14.8020
            4   C8x C    18.3374  -14.8085
            5   C5x C    20.7794  -11.9691
            6   C8y C    18.3374  -11.9883
            7   C1y C    21.9528  -14.0970
            8   C8y C    17.1326  -14.0906
            9   C1y C    22.0100  -12.6741
            10  O5x O    20.7730  -10.5720
            11  C8x C    17.1326  -12.6870
            12  O1a O    18.3311  -10.5911
            13  C8y C    23.0878  -14.7956
            14  O2a O    15.9148  -14.7828
            15  O1a O    23.2150  -11.9755
            16  C8x C    24.2928  -14.1035
            17  C8x C    23.0941  -16.1928
            18  C1y C    14.7035  -15.4815
            19  C8y C    25.5041  -14.7891
            20  C8x C    24.2928  -16.8978
            21  O2x O    13.4920  -14.7828
            22  C1y C    14.7035  -16.8722
            23  C8y C    25.5041  -16.1865
            24  O1a O    26.7026  -14.0906
            25  C1y C    12.2807  -15.4815
            26  C1y C    13.4920  -17.5772
            27  O1a O    15.9148  -17.5772
            28  O1a O    26.7154  -16.8787
            29  C1y C    12.2807  -16.8722
            30  C1b C    11.0885  -14.7828
            31  O1a O    13.4920  -18.9680
            32  O1a O    11.0885  -17.5772
            33  O1a O    10.0183  -15.6865
BOND        36
            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
            13    8  14 1
            14    9  15 1
            15   13  16 2
            16   13  17 1
            17   18  14 1 #Up
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   19  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   25  29 1
            29   25  30 1 #Up
            30   26  31 1 #Up
            31   29  32 1 #Down
            32   30  33 1
            33    7   9 1
            34    8  11 2
            35   20  23 1
            36   26  29 1


entry: C03431
name: --- - S-Inosyl-L-homocysteine
formula: C14H19N5O6S
kcf:
ATOM        26
            1   N4y N    27.3076  -15.5849
            2   C8y C    25.0050  -15.5849
            3   C1y C    26.3375  -17.8758
            4   C8x C    27.3134  -14.2582
            5   C8y C    25.0050  -14.2582
            6   N5x N    23.8478  -16.2628
            7   O2x O    25.2445  -17.0926
            8   C1y C    25.9401  -19.1147
            9   N5x N    26.1563  -13.5802
            10  C8y C    23.8478  -13.5919
            11  C8x C    22.7140  -15.5849
            12  C1y C    24.1810  -17.8524
            13  C1y C    24.6017  -19.1147
            14  O1a O    26.7233  -20.1726
            15  N5x N    22.7140  -14.2582
            16  O1a O    23.8478  -12.2830
            17  C1b C    22.9362  -17.4666
            18  O1a O    23.8478  -20.1843
            19  S2a S    22.1472  -18.5069
            20  C1b C    20.8380  -18.3434
            21  C1b C    20.3296  -17.1336
            22  C1c C    19.0147  -16.9582
            23  C6a C    18.3251  -15.8303
            24  N1a N    18.2490  -18.0861
            25  O6a O    18.9503  -14.6790
            26  O6a O    17.0043  -15.8828
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 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   23  26 2
            26    5   9 1
            27   11  15 1
            28   12  13 1


entry: C03433
name: --- - Streptamine 4-phosphate
formula: C6H15N2O7P
kcf:
ATOM        16
            1   P1b P    15.9763  -16.1655
            2   O2b O    17.3810  -16.1655
            3   O1c O    14.6547  -16.1655
            4   O1c O    15.9828  -14.8372
            5   O3b O    15.9700  -17.4872
            6   C1y C    18.5932  -15.4728
            7   C1y C    19.7990  -16.1912
            8   C1y C    18.5932  -14.0617
            9   C1y C    21.0240  -15.4728
            10  N1a N    19.7927  -17.5828
            11  C1y C    19.7990  -13.3690
            12  O1a O    17.3810  -13.3690
            13  C1y C    21.0240  -14.0617
            14  O1a O    22.2298  -16.1718
            15  O1a O    19.7927  -11.9708
            16  N1a N    22.2298  -13.3627
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1 #Up
            15   13  16 1 #Down
            16   11  13 1


entry: C03434
name: --- - Tetrachlorohydroquinone - 2,3,5,6-Tetrachlorohydroquinone
formula: C6H2Cl4O2
kcf:
ATOM        12
            1   C8y C    -0.0034   -0.7621
            2   C8y C    -0.6517   -0.3793
            3   C8y C     0.6552   -0.3793
            4   O1a O    -0.0034   -1.5103
            5   C8y C    -0.6517    0.3793
            6   X   Cl   -1.3035   -0.7517
            7   C8y C     0.6552    0.3793
            8   X   Cl    1.3069   -0.7517
            9   C8y C    -0.0034    0.7552
            10  X   Cl   -1.3000    0.7552
            11  X   Cl    1.3035    0.7552
            12  O1a O    -0.0034    1.5035
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     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12    7   9 1


entry: C03437
name: --- - beta-D-Fructofuranoside
formula: C6H11O6R
kcf:
ATOM        13
            1   C1z C    18.7921  -14.1145
            2   C1y C    18.3719  -15.4068
            3   O2x O    17.6524  -13.2803
            4   C1b C    19.7662  -13.1212
            5   O1a O    20.0590  -14.5792
            6   C1y C    16.9841  -15.4068
            7   O1a O    19.1868  -16.5399
            8   C1y C    16.5321  -14.0953
            9   O2a O    21.0393  -13.6370
            10  O1a O    16.1754  -16.5463
            11  C1b C    15.2078  -13.6751
            12  R   R    22.4081  -13.0512
            13  O1a O    14.3674  -14.7828
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11    9  12 1
            12   11  13 1
            13    6   8 1


entry: C03438
name: --- - beta-Lactam antibiotics
formula: C6H3NO3SR2
kcf:
ATOM        13
            1   N1y N    -0.2759   -0.1069
            2   C1y C    -0.5310    0.6759
            3   C2y C     0.5483   -0.1069
            4   C5x C    -1.0586   -0.3621
            5   C1y C    -1.3103    0.4207
            6   S2x S     0.1345    1.1655
            7   C2y C     0.8034    0.6759
            8   C6a C     1.0310   -0.7759
            9   O5x O    -1.4310   -1.0966
            10  R   R    -2.0483    0.7966
            11  R   R     1.5897    0.9310
            12  O6a O     0.6966   -1.5276
            13  O6a O     1.8517   -0.6897
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13    4   5 1
            14    6   7 1


entry: C03440
name: --- - cis-4-Hydroxy-D-proline
formula: C5H9NO3
kcf:
ATOM        9
            1   C1y C    18.8811  -14.9429
            2   C1x C    18.8811  -13.6489
            3   N1x N    17.7660  -15.5930
            4   C6a C    20.0080  -15.5930
            5   C1y C    16.6449  -13.6489
            6   C1x C    16.6449  -14.9429
            7   O6a O    20.0080  -17.0268
            8   O6a O    21.1291  -14.9429
            9   O1a O    15.5867  -12.8707
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1 #Down
            9     5   6 1


entry: C03441
name: --- - cis-4-Hydroxy-L-proline
formula: C5H9NO3
kcf:
ATOM        9
            1   C1y C    18.8811  -14.9429
            2   C1x C    18.8811  -13.6489
            3   N1x N    17.7660  -15.5930
            4   C6a C    20.0080  -15.5930
            5   C1y C    16.6449  -13.6489
            6   C1x C    16.6449  -14.9429
            7   O6a O    20.0080  -17.0968
            8   O6a O    21.1291  -14.9429
            9   O1a O    15.6567  -12.8007
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1 #Up
            9     5   6 1


entry: C03442
name: --- - dTDP-L-dihydrostreptose
formula: C16H26N2O15P2
kcf:
ATOM        35
            1   C1y C     3.1345   -0.0759
            2   N4y N     3.5276    1.0379
            3   O2x O     2.5207    0.3621
            4   C1x C     2.9000   -0.7931
            5   C8y C     2.8793    1.4241
            6   C8x C     4.1897    1.4241
            7   C1y C     1.9207   -0.0759
            8   C1y C     2.1483   -0.7931
            9   N4x N     2.8793    2.1828
            10  O5x O     2.2310    1.0517
            11  C8y C     4.1897    2.1828
            12  C1b C     1.2069    0.1586
            13  O1a O     1.7035   -1.3966
            14  C8y C     3.5310    2.5586
            15  C1a C     4.8379    2.5586
            16  O2b O     0.6483   -0.3414
            17  O5x O     3.5276    3.3069
            18  P1b P    -0.1034   -0.3379
            19  O2c O    -0.8517   -0.3379
            20  O1c O    -0.1034    0.4103
            21  O3b O    -0.1034   -1.0897
            22  P1b P    -1.6035   -0.3379
            23  O2b O    -2.3517   -0.3414
            24  O1c O    -1.6035    0.4103
            25  O3b O    -1.6035   -1.0897
            26  C1y C    -3.0621   -0.5759
            27  C1y C    -3.2931   -1.2931
            28  O2x O    -3.6724   -0.1379
            29  C1z C    -4.0483   -1.2931
            30  O1a O    -2.8517   -1.9000
            31  C1y C    -4.2759   -0.5759
            32  C1b C    -4.4931   -1.8966
            33  O1a O    -4.7793   -1.4828
            34  C1a C    -4.9897   -0.3414
            35  O1a O    -4.1897   -2.5828
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1 #Up
            32   29  33 1
            33   31  34 1 #Down
            34   32  35 1
            35    7   8 1
            36   11  14 1
            37   29  31 1


entry: C03443
name: --- - gamma-Aminooxaloacetate - Oxaloacetamide
formula: C4H5NO4
kcf:
ATOM        9
            1   C5a C    17.7016  -14.2166
            2   C1b C    19.4754  -14.2355
            3   C6a C    16.5273  -14.8975
            4   O5a O    17.6829  -12.9487
            5   C5a C    20.1563  -15.4159
            6   O6a O    15.3532  -14.2166
            7   O6a O    16.5337  -16.2591
            8   N1a N    19.4754  -16.5902
            9   O5a O    21.5179  -15.4097
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2


entry: C03444
name: --- - p-Chloromercuribenzoate - p-Chloromercuribenzoic acid
formula: C7H5ClHgO2
kcf:
ATOM        11
            1   C8y C    18.6168  -13.2687
            2   C8x C    17.4485  -13.9398
            3   C8x C    19.8037  -13.9398
            4   C6a C    18.6168  -11.9840
            5   C8x C    17.4485  -15.3069
            6   C8x C    19.8037  -15.3069
            7   O6a O    19.7849  -11.3129
            8   O6a O    17.4421  -11.3191
            9   C8y C    18.6168  -16.0029
            10  Z   Hg   18.6168  -17.4215
            11  X   Cl   17.0817  -18.3971
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     4   8 2
            8     5   9 2
            9     9  10 1
            10   10  11 1
            11    6   9 1


entry: C03446
name: --- - tRNA containing thymine
formula: C15H22N2O12PR(C5H8O6PR)n
kcf:
ATOM        44
            1   C1y C     1.9793   -2.8862
            2   N4y N     2.8000   -2.6138
            3   O2x O     1.3172   -2.4000
            4   C1y C     1.7448   -3.6552
            5   C8y C     3.4379   -3.1897
            6   C8x C     2.9724   -1.7690
            7   C1y C     0.6552   -2.8759
            8   C1y C     0.9069   -3.6552
            9   O1a O     2.2345   -4.3172
            10  N4x N     4.2586   -2.9172
            11  O5x O     3.2690   -3.9966
            12  C8y C     3.7897   -1.5000
            13  C1b C    -0.1655   -2.6069
            14  O1a O     0.4000   -4.3483
            15  C8y C     4.4345   -2.0724
            16  C1a C     3.9586   -0.6931
            17  O2b O    -0.3345   -1.4379
            18  O5x O     5.2172   -1.8138
            19  P1b P    -1.1966   -1.4379
            20  O2b O    -1.1931   -0.5793
            21  O1c O    -1.2000   -2.3000
            22  O3b O    -2.0586   -1.4345
            23  C1y C    -0.6931    0.1207
            24  C1y C    -0.9483    0.9000
            25  C1y C     0.1414    0.1207
            26  O2x O    -0.2897    1.3759
            27  C1b C    -1.7690    1.1655
            28  C1y C     0.3759    0.8862
            29  O1a O     0.6310   -0.5448
            30  O2b O    -1.9448    2.3345
            31  R   R     1.1655    1.1345
            32  P1b P    -2.7517    2.3310
            33  O2b O    -2.7448    3.1379
            34  O1c O    -2.7552    1.5241
            35  O3b O    -3.5552    2.3345
            36  C1y C    -2.2690    3.7931
            37  C1y C    -2.5241    4.5621
            38  C1y C    -1.4379    3.7931
            39  O2x O    -1.8690    5.0379
            40  C1b C    -3.2931    4.8069
            41  C1y C    -1.1966    4.5517
            42  O1a O    -0.9483    3.1276
            43  O1a O    -3.8931    4.2621
            44  R   R    -0.4103    4.7931
BOND        47
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   15  18 2
            18   17  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   23  20 1 #Down
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1 #Up
            27   25  28 1
            28   25  29 1 #Down
            29   27  30 1
            30   28  31 1 #Up
            31   30  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35   36  33 1 #Down
            36   36  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Up
            40   38  41 1
            41   38  42 1 #Down
            42   40  43 1
            43   41  44 1 #Up
            44    7   8 1
            45   12  15 1
            46   26  28 1
            47   39  41 1


entry: C03448
name: --- - (+)-exo-5-Hydroxycamphor
formula: C10H16O2
kcf:
ATOM        12
            1   C1z C    18.4836  -15.5999
            2   C1z C    17.8963  -13.4923
            3   C5x C    19.6385  -16.1806
            4   C1x C    17.2699  -16.2198
            5   C1a C    17.8637  -16.9162
            6   C1y C    18.8490  -14.4645
            7   C1a C    18.4053  -12.1221
            8   C1a C    16.8326  -12.6898
            9   C1x C    20.1083  -15.1953
            10  O5x O    20.0953  -17.5247
            11  C1y C    17.8507  -15.1823
            12  O1a O    16.7870  -14.2361
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     3  10 2
            10    4  11 1
            11   11  12 1
            12    6   9 1
            13    6  11 1


entry: C03450
name: --- - (3-Arylcarbonyl)-alanine
formula: C10H11NO3
kcf:
ATOM        14
            1   C8y C    16.4701  -14.9275
            2   C5a C    16.4765  -13.5478
            3   C8x C    17.6725  -15.6298
            4   C8x C    15.2676  -15.6171
            5   C1b C    17.6725  -12.8708
            6   O5a O    15.2803  -12.8644
            7   C8x C    17.6725  -17.0222
            8   C8x C    15.2614  -16.9968
            9   C1c C    19.1215  -13.6491
            10  C8x C    16.4638  -17.6991
            11  C6a C    20.4441  -13.1934
            12  N1a N    19.1089  -14.9970
            13  O6a O    21.5643  -13.9908
            14  O6a O    20.4441  -11.8203
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            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    8  10 1


entry: C03451
name: --- - (R)-S-Lactoylglutathione
formula: C13H21N3O8S
kcf:
ATOM        25
            1   C1c C    19.4210  -12.9637
            2   N1b N    18.2469  -12.2865
            3   C1b C    19.4396  -14.5604
            4   C5a C    20.5890  -12.2865
            5   C5a C    17.0788  -12.9637
            6   S2a S    18.1413  -15.3121
            7   N1b N    21.9168  -13.2744
            8   O5a O    20.5890  -10.9322
            9   C1b C    15.9108  -12.2865
            10  O5a O    17.0788  -14.3119
            11  C5a C    18.1413  -16.6603
            12  C1b C    23.2340  -12.2526
            13  C1b C    14.7366  -12.9637
            14  C1c C    19.3091  -17.3375
            15  O5a O    16.9732  -17.3375
            16  C6a C    24.4081  -12.9297
            17  C1c C    13.5686  -12.2865
            18  C1a C    20.4835  -16.6603
            19  O1a O    19.3091  -18.6918
            20  O6a O    24.4018  -14.2779
            21  O6a O    25.5762  -12.2463
            22  C6a C    12.4006  -12.9637
            23  N1a N    13.5686  -10.9322
            24  O6a O    11.2327  -12.2804
            25  O6a O    12.4006  -14.3119
BOND        24
            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     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   16  20 1
            20   16  21 2
            21   17  22 1 #Up
            22   17  23 1
            23   22  24 1
            24   22  25 2


entry: C03453
name: --- - (Z)-5-Oxohex-2-enedioate - gamma-Oxalocrotonate - 4-Oxalocrotonate
formula: C6H6O5
kcf:
ATOM        11
            1   C1b C    14.1456   -8.4329
            2   C5a C    14.8564   -8.0237
            3   C2b C    14.1456   -9.2561
            4   C6a C    15.5747   -8.4329
            5   O5a O    14.8564   -7.2004
            6   C2b C    13.4306   -9.6737
            7   O6a O    15.5712   -9.2561
            8   O6a O    16.2897   -8.0203
            9   C6a C    12.7164   -9.2561
            10  O6a O    12.7198   -8.4329
            11  O6a O    12.0014   -9.6772
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2


entry: C03454
name: --- - 1-Alkenyl-2-acylglycerol
formula: C6H8O4R2
kcf:
ATOM        12
            1   C1c C    15.6944  -14.2156
            2   C1b C    15.7061  -16.0145
            3   C1b C    15.7061  -12.5218
            4   O7a O    14.1700  -14.2449
            5   O1a O    17.0086  -16.0145
            6   O2a O    17.0086  -12.5218
            7   C7a C    12.8558  -14.2449
            8   C2b C    17.6919  -11.3478
            9   O7a O    12.8500  -12.9364
            10  R   R    11.5534  -14.2449
            11  C2b C    19.0469  -11.3478
            12  R   R    19.7244  -10.1739
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     6   8 1
            8     7   9 2
            9     7  10 1
            10    8  11 2
            11   11  12 1


entry: C03455
name: --- - 11-cis-Retinyl palmitate
formula: C36H60O2
kcf:
ATOM        38
            1   C2y C     9.4500  -13.7532
            2   C1z C     9.4500  -15.1515
            3   C2y C     8.2314  -13.0604
            4   C2b C    10.6494  -13.0539
            5   C1x C     8.2314  -15.8636
            6   C1a C     9.4565  -16.8269
            7   C1a C    10.7586  -14.7603
            8   C1x C     7.0254  -13.7532
            9   C1a C     8.2948  -11.7384
            10  C2b C    11.8491  -13.7467
            11  C1x C     7.0254  -15.1515
            12  C2c C    13.0486  -13.0476
            13  C2b C    14.2545  -13.7403
            14  C1a C    13.0486  -11.6619
            15  C2b C    15.4540  -13.0411
            16  C2b C    16.6600  -13.7338
            17  C2c C    16.6663  -15.1130
            18  C2b C    17.8660  -15.8057
            19  C1a C    15.4605  -15.8186
            20  C1b C    19.0654  -15.1067
            21  O7a O    20.2714  -15.7994
            22  C7a C    21.4709  -15.1002
            23  C1b C    22.6703  -15.7929
            24  O7a O    21.4709  -13.7147
            25  C1b C    23.8698  -15.1002
            26  C1b C    25.0758  -15.7929
            27  C1b C    26.2754  -15.1002
            28  C1b C    27.4749  -15.7929
            29  C1b C    28.6809  -15.1002
            30  C1b C    29.8610  -15.7866
            31  C1b C    29.8610  -17.1786
            32  C1b C    28.6552  -17.8713
            33  C1b C    27.4621  -17.1721
            34  C1b C    26.2561  -17.8648
            35  C1b C    25.0566  -17.1721
            36  C1b C    23.8572  -17.8648
            37  C1b C    22.6512  -17.1657
            38  C1a C    21.4515  -17.8585
BOND        38
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38    8  11 1


entry: C03456
name: --- - 2''-Nucleotidylkanamycin
formula: C23H44N4O17PR
kcf:
ATOM        46
            1   O2a O    26.3200  -14.5600
            2   C1y C    27.5800  -13.8600
            3   O2x O    28.7700  -14.5600
            4   C1y C    29.9600  -13.8600
            5   C1y C    29.9600  -12.4600
            6   C1y C    28.7700  -11.7600
            7   C1y C    27.5100  -12.4600
            8   C1b C    31.2200  -14.5600
            9   N1a N    31.2200  -15.9600
            10  O1a O    26.3200  -11.7600
            11  C1y C    26.3900  -15.9600
            12  C1y C    27.5800  -16.6600
            13  C1x C    27.5800  -18.0600
            14  C1y C    26.3900  -18.7600
            15  C1y C    25.2000  -18.0600
            16  C1y C    25.1300  -16.6600
            17  N1a N    28.7700  -15.9600
            18  N1a N    26.3900  -20.1600
            19  O1a O    23.9400  -16.0300
            20  O2a O    24.0100  -18.8300
            21  C1y C    22.7500  -19.5300
            22  C1y C    22.7500  -20.9300
            23  C1y C    21.5600  -21.6300
            24  C1y C    20.3700  -20.9300
            25  C1y C    20.3700  -19.5300
            26  O2x O    21.5600  -18.8300
            27  O2b O    24.0100  -21.6300
            28  O1a O    19.1100  -21.6300
            29  C1b C    19.1100  -18.8300
            30  N1a N    21.5600  -23.0300
            31  O1a O    17.9200  -19.5300
            32  O1a O    28.7000  -10.3600
            33  O1a O    31.1500  -11.7600
            34  R   R    31.3600  -22.1900
            35  C1y C    30.0300  -22.6100
            36  O2x O    28.9100  -21.7000
            37  C1y C    29.6100  -23.8700
            38  C1y C    27.7900  -22.5400
            39  C1y C    28.2100  -23.8700
            40  O1a O    30.3100  -24.9900
            41  C1b C    26.4600  -22.1200
            42  O1a O    27.7900  -25.1300
            43  O2b O    25.4100  -23.0300
            44  P1b P    24.0100  -23.0300
            45  O1c O    24.0100  -24.4300
            46  O3b O    22.6800  -23.0300
BOND        49
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   23  30 1 #Up
            25   13  14 1
            26   29  31 1
            27   14  15 1
            28    6  32 1 #Up
            29   15  16 1
            30    5  33 1 #Down
            31   16  11 1
            32    2   1 1 #Down
            33   12  17 1 #Up
            34    4   8 1 #Up
            35   14  18 1 #Up
            36   35  34 1 #Up
            37   35  36 1
            38   35  37 1
            39   36  38 1
            40   37  39 1
            41   37  40 1 #Down
            42   38  41 1 #Up
            43   39  42 1 #Down
            44   41  43 1
            45   43  44 1
            46   44  45 1
            47   44  46 2
            48   44  27 1
            49   38  39 1


entry: C03457
name: --- - 2''-Nucleotidylsisomicin
formula: C24H45N5O13PR
kcf:
ATOM        44
            1   C1y C    21.8674  -12.1299
            2   C1y C    21.8674  -13.4826
            3   O2a O    20.5675  -11.3896
            4   O2x O    23.0277  -11.4595
            5   C1y C    23.0393  -14.1472
            6   O2b O    20.4040  -15.4475
            7   C1y C    19.4189  -10.7308
            8   C1x C    24.1996  -12.1299
            9   C1z C    24.1996  -13.4826
            10  N1b N    23.0219  -15.4999
            11  P1b P    20.3981  -16.7827
            12  C1y C    18.2470  -11.4130
            13  C1y C    19.4189   -9.3840
            14  C1a C    26.1178  -13.9140
            15  O1a O    24.7651  -14.9285
            16  C1a C    24.0305  -16.6721
            17  O2b O    21.7333  -16.7827
            18  O1c O    20.3981  -18.1177
            19  O3b O    19.0630  -16.7827
            20  C1y C    17.0868  -10.7308
            21  O1a O    18.2411  -12.7481
            22  C1x C    18.2470   -8.7134
            23  N1a N    20.5733   -8.7134
            24  C1b C    22.0832  -18.1704
            25  O2a O    16.0956  -11.5471
            26  C1y C    17.0868   -9.3840
            27  C1y C    23.3542  -18.5843
            28  C1y C    14.5913  -11.9669
            29  N1a N    15.9382   -8.7134
            30  O2x O    24.4270  -17.7913
            31  C1y C    23.7623  -19.8553
            32  O2x O    13.4252  -11.3022
            33  C1y C    14.5913  -13.3195
            34  C1y C    25.5115  -18.5726
            35  C1y C    25.1093  -19.8495
            36  O1a O    22.9810  -20.9223
            37  C2y C    12.2649  -11.9669
            38  C1x C    13.4252  -14.0075
            39  N1a N    15.7516  -13.9899
            40  R   R    26.9342  -17.3949
            41  O1a O    25.9021  -20.9223
            42  C2x C    12.2649  -13.3195
            43  C1b C    11.1106  -11.3022
            44  N1a N     9.9561  -11.9669
BOND        47
            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     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    9  14 1 #Up
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   12  21 1 #Up
            21   13  22 1
            22   13  23 1 #Up
            23   17  24 1
            24   20  25 1 #Down
            25   20  26 1
            26   27  24 1 #Up
            27   28  25 1 #Down
            28   26  29 1 #Up
            29   27  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 1 #Down
            36   32  37 1
            37   33  38 1
            38   33  39 1 #Down
            39   34  40 1 #Up
            40   35  41 1 #Down
            41   37  42 2
            42   37  43 1
            43   43  44 1
            44    8   9 1
            45   22  26 1
            46   34  35 1
            47   38  42 1


entry: C03458
name: --- - 2,3,6-Trihydroxypyridine
formula: C5H5NO3
kcf:
ATOM        9
            1   C8y C    19.6371  -14.0795
            2   C8y C    19.6371  -15.4877
            3   N5x N    18.4148  -13.3820
            4   O1a O    20.8403  -13.3820
            5   C8x C    18.4148  -16.1979
            6   O1a O    20.8403  -16.1788
            7   C8y C    17.2115  -14.0795
            8   C8x C    17.2115  -15.4877
            9   O1a O    16.0020  -13.3820
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: C03459
name: --- - 2-Hydroxy-3-oxosuccinate - Oxaloglycolate
formula: C4H4O6
kcf:
ATOM        10
            1   C1c C    19.0148  -14.4226
            2   C5a C    17.8052  -15.1174
            3   C6a C    20.2244  -15.1174
            4   O1a O    19.0148  -13.0199
            5   C6a C    16.5890  -14.4226
            6   O5a O    17.8052  -16.6601
            7   O6a O    20.2244  -16.6601
            8   O6a O    21.4405  -14.4226
            9   O6a O    16.5956  -13.0199
            10  O6a O    15.3795  -15.1240
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 1
            7     3   8 2
            8     5   9 1
            9     5  10 2


entry: C03460
name: --- - 2-Methylprop-2-enoyl-CoA - Methacrylyl-CoA - Methylacrylyl-CoA
formula: C25H40N7O17P3S
kcf:
ATOM        53
            1   N4y N     0.7897    2.7586
            2   C1y C     0.4793    1.4552
            3   C8y C    -0.5207    2.7586
            4   C8x C     0.7897    3.5172
            5   C1y C     0.2517    0.7517
            6   O2x O    -0.1414    1.9035
            7   C8y C    -0.5207    3.5172
            8   N5x N    -1.1793    2.3759
            9   N5x N     0.1345    3.8966
            10  C1y C    -0.5138    0.7517
            11  O1a O     0.6931    0.1448
            12  C1y C    -0.7517    1.4655
            13  C8y C    -1.1793    3.8897
            14  C8x C    -1.8276    2.7586
            15  O2b O    -0.9000    0.2138
            16  C1b C    -1.4552    1.6862
            17  N5x N    -1.8276    3.5172
            18  N1a N    -1.1828    4.6414
            19  P1b P    -1.6965    0.2172
            20  O2b O    -2.4793    1.2034
            21  O1c O    -1.6379    0.9310
            22  O1c O    -2.4310    0.2000
            23  O3b O    -1.7035   -0.5379
            24  P1b P    -3.6759    1.1897
            25  O2c O    -3.6793   -0.4000
            26  O1c O    -3.6724    1.9448
            27  O3b O    -4.4310    1.2000
            28  P1b P    -3.6724   -1.9276
            29  O2b O    -2.8931   -1.9138
            30  O1c O    -3.6862   -2.8172
            31  O3b O    -4.4276   -1.9172
            32  C1b C    -2.2448   -1.5379
            33  C1d C    -1.5966   -1.9138
            34  C1c C    -0.6793   -1.5586
            35  C1a C    -1.5828   -2.5828
            36  C1a C    -1.5828   -1.1379
            37  C5a C    -0.0310   -1.9345
            38  O1a O    -0.6793   -0.8103
            39  N1b N     0.6207   -1.5586
            40  O5a O    -0.0310   -2.6862
            41  C1b C     1.2690   -1.9345
            42  C1b C     1.9172   -1.5586
            43  C5a C     2.5690   -1.9345
            44  N1b N     3.2172   -1.5586
            45  O5a O     2.5690   -2.6862
            46  C1b C     3.8655   -1.9345
            47  C1b C     4.5172   -1.5586
            48  S2a S     5.1655   -1.9345
            49  C5a C     5.8138   -1.5586
            50  C2c C     6.4621   -1.9345
            51  O5a O     5.8172   -0.8103
            52  C1a C     6.4621   -2.6828
            53  C2a C     7.1138   -1.5586
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53    7   9 1
            54   10  12 1
            55   14  17 1


entry: C03461
name: --- - 2-trans,6-trans-Farnesal
formula: C15H24O
kcf:
ATOM        16
            1   C2c C    -0.5276    0.0241
            2   C2b C     0.1207   -0.3517
            3   C1b C    -1.1759   -0.3517
            4   C1a C    -0.5276    0.7724
            5   C1b C     0.7724    0.0241
            6   C1b C    -1.8276    0.0241
            7   C1b C     1.4207   -0.3517
            8   C2b C    -2.4759   -0.3517
            9   C2c C     2.0690    0.0241
            10  C2c C    -3.1241    0.0241
            11  C2b C     2.7207   -0.3517
            12  C1a C     2.0690    0.7724
            13  C1a C    -3.7759   -0.3517
            14  C1a C    -3.1241    0.7724
            15  C4a C     3.3690    0.0241
            16  O4a O     4.0172   -0.3517
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   15  16 2


entry: C03462
name: --- - 3''-Adenylylstreptomycin
formula: C31H51N12O18P
kcf:
ATOM        62
            1   C1y C    -0.6379    0.6655
            2   C1y C    -0.4379    1.2897
            3   C1z C    -1.2966    0.6655
            4   O2a O     0.1966    0.1138
            5   O2a O     0.3310    1.9724
            6   O2x O    -0.9690    1.6724
            7   C1y C    -1.4966    1.2897
            8   C4a C    -1.9483    0.3000
            9   O1a O    -1.2931    0.0379
            10  C1y C    -0.3414   -0.9241
            11  C1y C     0.3172    2.7828
            12  C1a C    -2.1172    1.4966
            13  O4a O    -2.5103    0.6345
            14  C1y C    -0.3414   -1.5862
            15  O2x O    -0.9172   -0.5966
            16  C1y C    -0.2517    3.1172
            17  C1y C     0.8897    3.1172
            18  C1y C    -0.9172   -1.9207
            19  N1b N     0.2759   -1.9690
            20  C1y C    -1.4828   -0.9241
            21  C1y C    -0.2517    3.7793
            22  N1b N    -1.1655    2.7069
            23  C1y C     0.8897    3.7793
            24  O1a O     1.4586    2.7931
            25  C1y C    -1.4828   -1.5862
            26  O2b O    -0.9276   -2.4931
            27  C1a C     0.8517   -2.5448
            28  C1b C    -2.0483   -0.5966
            29  C1y C     0.3172    4.1069
            30  O1a O    -0.7448    4.2517
            31  C2c C    -1.7276    3.0379
            32  O1a O     1.4552    4.1103
            33  O1a O    -2.0517   -1.9103
            34  P1b P    -0.9276   -3.1483
            35  O1a O    -2.6172   -0.9241
            36  N1b N     0.3138    4.7621
            37  N1a N    -2.2966    2.7138
            38  N2a N    -1.7276    3.6897
            39  O2b O    -0.2759   -3.1483
            40  O1c O    -1.7379   -3.1552
            41  O3b O    -0.9276   -3.8034
            42  C2c C    -0.2517    5.0862
            43  C1b C     0.5138   -3.0276
            44  N1a N    -0.2552    5.7414
            45  N2a N    -0.8172    4.7586
            46  C1y C     1.1345   -3.2310
            47  O2x O     1.6621   -2.8483
            48  C1y C     1.3345   -3.8586
            49  C1y C     2.1931   -3.2310
            50  C1y C     1.9931   -3.8586
            51  O1a O     0.9483   -4.3862
            52  N4y N     2.7759   -2.1034
            53  O1a O     2.3759   -4.3862
            54  C8y C     2.1483   -1.9035
            55  C8x C     3.1621   -1.5759
            56  C8y C     2.1483   -1.2448
            57  N5x N     1.5724   -2.2379
            58  N5x N     2.7759   -1.0414
            59  C8y C     1.5724   -0.9172
            60  C8x C     1.0069   -1.9035
            61  N5x N     1.0069   -1.2448
            62  N1a N     1.5724   -0.2621
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     3   9 1
            9    10   4 1 #Up
            10   11   5 1 #Down
            11    7  12 1 #Down
            12    8  13 2
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1 #Down
            28   21  29 1
            29   21  30 1 #Down
            30   22  31 1
            31   23  32 1 #Down
            32   25  33 1 #Up
            33   26  34 1
            34   28  35 1
            35   29  36 1 #Up
            36   31  37 1
            37   31  38 2
            38   34  39 1
            39   34  40 1
            40   34  41 2
            41   36  42 1
            42   39  43 1
            43   42  44 1
            44   42  45 2
            45   46  43 1 #Up
            46   46  47 1
            47   46  48 1
            48   47  49 1
            49   48  50 1
            50   48  51 1 #Down
            51   49  52 1 #Up
            52   50  53 1 #Down
            53   52  54 1
            54   52  55 1
            55   54  56 2
            56   54  57 1
            57   55  58 2
            58   56  59 1
            59   57  60 2
            60   59  61 2
            61   59  62 1
            62    6   7 1
            63   20  25 1
            64   23  29 1
            65   49  50 1
            66   56  58 1
            67   60  61 1


entry: C03463
name: --- - 3'-Phosphopolynucleotide
formula: C10H18O13P2R2(C5H8O6PR)n
kcf:
ATOM        40
            1   C1y C     0.0207    0.1034
            2   C1y C    -0.1966    0.7690
            3   C1y C     0.7310    0.1034
            4   O2b O    -0.3172   -1.3103
            5   O2x O     0.3552    1.1759
            6   C1b C    -0.5448    1.4690
            7   C1y C     0.9276    0.7552
            8   O1a O     1.1448   -0.4690
            9   P1b P    -0.3172   -2.0069
            10  O2b O    -1.2379    1.4690
            11  R   R     1.6035    0.9621
            12  O2b O     0.3448   -2.0172
            13  O1c O    -0.3172   -2.7103
            14  O3b O    -1.0172   -2.0069
            15  P1b P    -1.9759    1.4690
            16  C1b C     1.1207   -2.0172
            17  O2b O    -1.9759    2.2276
            18  O1c O    -1.9759    0.7759
            19  O3b O    -2.6690    1.4690
            20  C1y C     1.6000   -2.7138
            21  C1y C    -1.8690    3.6379
            22  C1y C     1.8138   -3.3828
            23  O2x O     2.1517   -2.3069
            24  C1y C    -2.0862    4.3069
            25  C1y C    -1.1586    3.6379
            26  C1y C     2.5276   -3.3828
            27  O2b O     1.5000   -3.9207
            28  C1y C     2.7310   -2.7276
            29  O2x O    -1.5207    4.7138
            30  C1b C    -2.4172    4.9724
            31  C1y C    -0.9552    4.2931
            32  O1a O    -0.7345    3.0759
            33  O1a O     2.9414   -3.9448
            34  P1b P     1.4931   -4.5414
            35  R   R     3.4069   -2.5103
            36  O1a O    -3.1103    4.9724
            37  R   R    -0.2828    4.5103
            38  O1c O     1.4897   -5.1552
            39  O1c O     2.1138   -4.5414
            40  O3b O     0.8241   -4.5379
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 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   17  21 1
            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 1
            39   34  40 2
            40    5   7 1
            41   26  28 1
            42   29  31 1


entry: C03465
name: --- - 3-Methyl-2-oxopentanoate - 2-Oxo-3-methylvalerate
formula: C6H10O3
kcf:
ATOM        9
            1   C5a C    19.0147  -14.4262
            2   C1c C    17.8179  -15.1901
            3   C6a C    20.2178  -15.1201
            4   O5a O    19.0147  -13.0447
            5   C1b C    16.6210  -14.4262
            6   C1a C    17.8179  -16.5778
            7   O6a O    20.2433  -16.6225
            8   O6a O    21.4147  -14.4262
            9   C1a C    15.4179  -15.1201
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1


entry: C03466
name: --- - 3-Methyl-vinylacetyl-CoA
formula: C26H42N7O17P3S
kcf:
ATOM        54
            1   N4y N     0.6345    2.7586
            2   C1y C     0.3207    1.4552
            3   C8y C    -0.6793    2.7586
            4   C8x C     0.6345    3.5172
            5   O2x O    -0.2966    1.9035
            6   C1y C     0.0966    0.7517
            7   C8y C    -0.6793    3.5172
            8   N5x N    -1.3345    2.3759
            9   N5x N    -0.0207    3.9000
            10  C1y C    -0.9069    1.4655
            11  C1y C    -0.6690    0.7517
            12  O1a O     0.5379    0.1448
            13  C8y C    -1.3345    3.8931
            14  C8x C    -1.9862    2.7586
            15  C1b C    -1.6103    1.6862
            16  O2b O    -1.0552    0.2138
            17  N5x N    -1.9862    3.5172
            18  N1a N    -1.3379    4.6414
            19  O2b O    -2.6379    1.2034
            20  P1b P    -1.8517    0.2207
            21  P1b P    -3.8345    1.1897
            22  O1c O    -1.7931    0.9310
            23  O1c O    -2.5862    0.2000
            24  O3b O    -1.8586   -0.5345
            25  O2c O    -3.8345   -0.3966
            26  O1c O    -3.8276    1.9483
            27  O3b O    -4.5862    1.2034
            28  P1b P    -3.8276   -1.9276
            29  O2b O    -3.0483   -1.9138
            30  O1c O    -3.8414   -2.8138
            31  O3b O    -4.5828   -1.9138
            32  C1b C    -2.4000   -1.5379
            33  C1d C    -1.7517   -1.9138
            34  C1c C    -0.8345   -1.5586
            35  C1a C    -1.7379   -2.5793
            36  C1a C    -1.7379   -1.1379
            37  C5a C    -0.1862   -1.9345
            38  O1a O    -0.8345   -0.8103
            39  N1b N     0.4621   -1.5586
            40  O5a O    -0.1862   -2.6828
            41  C1b C     1.1138   -1.9345
            42  C1b C     1.7621   -1.5586
            43  C5a C     2.4138   -1.9345
            44  N1b N     3.0621   -1.5586
            45  O5a O     2.4138   -2.6828
            46  C1b C     3.7103   -1.9345
            47  C1b C     4.3621   -1.5586
            48  S2a S     5.0103   -1.9345
            49  C5a C     5.6586   -1.5586
            50  C1b C     6.3069   -1.9345
            51  O5a O     5.6621   -0.8069
            52  C2c C     6.9586   -1.5586
            53  C1a C     6.9586   -0.8069
            54  C2a C     7.6069   -1.9345
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C03467
name: --- - 3-Oxo-4-methylpentanoic acid - 3-Oxo-4-methylpentanoate - (R)-4-Methyl-3-oxopentanoate
formula: C6H10O3
kcf:
ATOM        9
            1   C5a C    -0.2897   -0.0828
            2   C1b C     0.3621    0.2931
            3   C1c C    -0.9379    0.2931
            4   O5a O    -0.2897   -0.8345
            5   C6a C     1.0103   -0.0828
            6   C1a C    -1.5862   -0.0828
            7   C1a C    -0.9379    1.0414
            8   O6a O     1.0069   -0.8345
            9   O6a O     1.6586    0.2931
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 2


entry: C03470
name: --- - 3-alpha(S)-Strictosidine - Strictosidine
formula: C27H34N2O9
kcf:
ATOM        38
            1   C1y C     5.4750   -2.4500
            2   N1x N     6.1790   -2.0445
            3   C1x C     6.1784   -1.2378
            4   C1x C     5.4819   -0.8288
            5   C1y C     6.1745   -5.0245
            6   C1y C     6.1745   -4.2349
            7   C1y C     6.8501   -5.4264
            8   C2b C     5.4945   -5.4161
            9   C2y C     6.8501   -3.8398
            10  C1b C     5.4779   -3.8315
            11  O2a O     7.4169   -6.3324
            12  O2x O     7.5370   -5.0245
            13  C2a C     4.8181   -5.0176
            14  C2x C     7.5370   -4.2349
            15  C7a C     6.8467   -3.0607
            16  C1y C     6.4143   -6.8165
            17  O7a O     7.5266   -2.6655
            18  O7a O     6.1676   -2.6690
            19  O2x O     5.7345   -6.4214
            20  C1y C     6.4143   -7.5957
            21  C1a C     8.2030   -3.0607
            22  C1y C     5.0546   -6.8165
            23  C1y C     5.7345   -7.9943
            24  O1a O     7.0977   -7.9943
            25  C1y C     5.0546   -7.5957
            26  C1b C     4.3816   -6.4214
            27  O1a O     5.7345   -8.7734
            28  O1a O     4.3816   -7.9943
            29  O1a O     3.7810   -6.9262
            30  C8y C     4.7744   -2.0396
            31  C8y C     4.7814   -1.2309
            32  N4x N     4.0757   -2.4442
            33  C8y C     3.3758   -2.0275
            34  C8y C     3.3868   -1.2212
            35  C8x C     2.6967   -0.8106
            36  C8x C     1.9915   -1.2022
            37  C8x C     1.9806   -2.0085
            38  C8x C     2.6748   -2.4233
BOND        42
            1     5   8 1
            2     6   9 1
            3     6  10 1
            4     7  11 1 #Up
            5     7  12 1
            6     8  13 2
            7     9  14 2
            8     9  15 1
            9    16  11 1 #Up
            10   15  17 1
            11   15  18 2
            12   16  19 1
            13   16  20 1
            14   17  21 1
            15   19  22 1
            16   20  23 1
            17   20  24 1 #Down
            18   22  25 1
            19   22  26 1 #Up
            20   23  27 1 #Up
            21   25  28 1 #Down
            22   26  29 1
            23   12  14 1
            24   23  25 1
            25   10   1 1
            26   30  31 2
            27    1   2 1
            28    2   3 1
            29   33  32 1
            30   32  30 1
            31   31  34 1
            32   31   4 1
            33    3   4 1
            34    1  30 1
            35    5   6 1
            36    5   7 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   38  33 1


entry: C03473
name: --- - 1-(p-Hydroxyphenyl)ethylamine
formula: C8H11NO
kcf:
ATOM        10
            1   C8y C    18.4100  -13.7153
            2   C1c C    18.4037  -12.3186
            3   C8x C    19.6273  -14.4137
            4   C8x C    17.1927  -14.4263
            5   C1a C    19.6080  -11.6202
            6   N1a N    17.1927  -11.6266
            7   C8x C    19.6337  -15.8294
            8   C8x C    17.1992  -15.8166
            9   C8y C    18.4163  -16.5214
            10  O1a O    18.4100  -17.9117
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10    8   9 1


entry: C03474
name: --- - 4-Nitroquinoline N-oxide - 4-Nitroquinoline 1-oxide
formula: C9H6N2O3
kcf:
ATOM        14
            1   C8y C    -0.2069   -0.1172
            2   C8y C    -0.2034    0.7103
            3   C8y C     0.5103   -0.5345
            4   C8x C    -0.9207   -0.5310
            5   N5y N     0.5172    1.1241 #+
            6   C8x C    -0.9207    1.1276
            7   C8x C     1.2310   -0.1241
            8   N2b N     0.5069   -1.3586 #+
            9   C8x C    -1.6414   -0.1172
            10  C8x C     1.2345    0.7034
            11  O0  O     0.5207    1.9483 #-
            12  C8x C    -1.6414    0.7103
            13  O3a O    -0.2103   -1.7690
            14  O0  O     1.2207   -1.7759 #-
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 2
            13    8  14 1
            14    7  10 1
            15    9  12 1


entry: C03475
name: --- - 5'-Phosphopolynucleotide
formula: C10H18O13P2R2(C5H8O6PR)n
kcf:
ATOM        40
            1   C1y C     0.3138   -0.1172
            2   C1y C     0.5448   -0.8172
            3   O2x O     0.9000    0.3103
            4   C1b C    -0.0483    0.6207
            5   C1y C     1.2931   -0.8172
            6   O2b O     0.1897   -2.3069
            7   C1y C     1.5000   -0.1345
            8   O2b O    -0.7828    0.6207
            9   O1a O     1.7310   -1.4241
            10  P1b P     0.1897   -3.0379
            11  R   R     2.2172    0.0897
            12  P1b P    -1.5586    0.6207
            13  O2b O     0.8862   -3.0517
            14  O1c O     0.1897   -3.7828
            15  O3b O    -0.5483   -3.0379
            16  O2b O    -1.5586    1.4207
            17  O1c O    -1.5586   -0.1103
            18  O3b O    -2.2897    0.6207
            19  C1b C     1.7069   -3.0517
            20  C1y C    -1.4414    2.9069
            21  C1y C     2.2069   -3.7828
            22  C1y C    -1.6759    3.6103
            23  C1y C    -0.6931    2.9069
            24  O2x O     2.7897   -3.3621
            25  C1y C     2.4379   -4.4897
            26  O2x O    -1.0793    4.0379
            27  C1b C    -2.0207    4.3103
            28  C1y C    -0.4793    3.5966
            29  O1a O    -0.2517    2.3138
            30  C1y C     3.3966   -3.7966
            31  C1y C     3.1862   -4.4897
            32  O1a O     2.1034   -5.0552
            33  O2b O    -2.7552    4.3103
            34  R   R     0.2276    3.8241
            35  R   R     4.1138   -3.5690
            36  O1a O     3.6207   -5.0793
            37  P1b P    -3.4931    4.3103
            38  O1c O    -3.4931    5.0483
            39  O1c O    -3.4931    3.5897
            40  O3b O    -4.2241    4.3103
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   16  20 1
            20   21  19 1 #Up
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Down
            32   27  33 1
            33   28  34 1 #Up
            34   30  35 1 #Up
            35   31  36 1 #Down
            36   33  37 1
            37   37  38 1
            38   37  39 1
            39   37  40 2
            40    5   7 1
            41   26  28 1
            42   30  31 1


entry: C03476
name: --- - 5,12-Dihydroxanthommatin
formula: C20H15N3O8
kcf:
ATOM        31
            1   C1y C    19.5903  -15.8681
            2   C8y C    20.8082  -15.1450
            3   C2y C    19.6030  -17.2763
            4   N1x N    18.3723  -15.1702
            5   C8y C    22.0451  -15.8427
            6   C8y C    20.7891  -13.7177
            7   O2x O    18.3850  -17.9740
            8   C2x C    20.8399  -17.9740
            9   C8y C    17.1672  -15.8744
            10  N5x N    23.2058  -15.1132
            11  C5x C    22.0641  -17.2636
            12  C8x C    22.0198  -12.9881
            13  O1a O    19.5840  -13.0389
            14  C8y C    17.1672  -17.2699
            15  C8y C    15.9557  -15.1893
            16  C8y C    23.2694  -13.6861
            17  O5x O    23.2631  -17.9487
            18  C8x C    15.9557  -17.9740
            19  C5a C    15.9493  -13.7939
            20  C8x C    14.7567  -15.8744
            21  C6a C    24.4619  -12.9819
            22  C8x C    14.7567  -17.2699
            23  C1b C    14.7567  -13.0961
            24  O5a O    17.1481  -13.1088
            25  O6a O    25.6608  -13.6669
            26  O6a O    24.4428  -11.6754
            27  C1c C    13.5516  -13.8001
            28  C6a C    12.3526  -13.1151
            29  N1a N    13.5516  -15.1893
            30  O6a O    12.3526  -11.7385
            31  O6a O    11.1664  -13.8192
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 2
            24   21  25 1
            25   21  26 2
            26   23  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31    8  11 1
            32    9  14 1
            33   12  16 2
            34   20  22 2


entry: C03479
name: --- - 5-Formyltetrahydrofolate - L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid - Folinic acid
formula: C20H23N7O7
kcf:
ATOM        34
            1   C8y C    10.0793  -13.8413
            2   N1y N    11.2532  -14.5157
            3   C8y C    10.0793  -12.5051
            4   C8y C     8.9180  -14.5218
            5   C1y C    12.5007  -13.8600
            6   C4a C    11.2358  -15.8393
            7   N1x N    11.2469  -11.8183
            8   N5x N     8.9180  -11.8371
            9   N4x N     7.7693  -13.8413
            10  O5x O     8.9118  -15.8518
            11  C1x C    12.5582  -12.5114
            12  C1b C    13.9118  -14.5531
            13  O4a O    10.0432  -16.4261
            14  C8y C     7.7693  -12.5051
            15  N1b N    15.5614  -13.7164
            16  N1a N     6.6204  -11.8371
            17  C8y C    17.0908  -14.5157
            18  C8x C    17.6528  -13.3479
            19  C8x C    17.7589  -15.6770
            20  C8x C    19.1014  -13.3668
            21  C8x C    19.1014  -15.6770
            22  C8y C    19.7693  -14.5218
            23  C5a C    20.9182  -13.8662
            24  N1b N    22.2732  -14.5656
            25  O5a O    20.9246  -12.5364
            26  C1c C    23.9028  -13.9036
            27  C1b C    25.0517  -14.5718
            28  C6a C    23.8390  -12.5800
            29  C1b C    26.2006  -13.9100
            30  O6a O    24.9879  -11.9182
            31  O6a O    22.6839  -11.9182
            32  C6a C    27.3495  -14.5781
            33  O6a O    27.3432  -16.1117
            34  O6a O    28.4982  -13.9100
BOND        36
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    8  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 2
            34    7  11 1
            35    9  14 1
            36   21  22 2


entry: C03483
name: --- - Adenosine tetraphosphate - Adenosine 5'-tetraphosphate
formula: C10H17N5O16P4
kcf:
ATOM        35
            1   N4y N    26.1122  -14.3462
            2   C8y C    24.8101  -13.9599
            3   C1y C    25.3148  -16.4148
            4   C8x C    26.8724  -13.2310
            5   C8y C    24.7852  -12.6078
            6   N5x N    23.6387  -14.6702
            7   O2x O    24.1869  -15.6546
            8   C1y C    25.0219  -17.7794
            9   N5x N    26.0625  -12.1716
            10  C8y C    23.5888  -11.9349
            11  C8x C    22.3662  -14.0222
            12  C1y C    23.1277  -16.4959
            13  C1y C    23.5888  -17.7545
            14  O1a O    25.9440  -18.9589
            15  N5x N    22.4174  -12.6452
            16  N1a N    23.5639  -10.4084
            17  C1b C    21.8193  -16.1282
            18  O1a O    22.7414  -18.9369
            19  O2b O    20.8473  -17.0691
            20  P1b P    19.4889  -17.0691
            21  O2c O    18.1367  -17.0691
            22  O1c O    19.4889  -15.7170
            23  O3b O    19.4889  -18.4274
            24  P1b P    16.7785  -17.0691
            25  O2c O    15.4263  -17.0691
            26  O1c O    16.7785  -15.7170
            27  O3b O    16.7785  -18.4274
            28  P1b P    14.0681  -17.0691
            29  O2c O    12.7161  -17.0691
            30  O1c O    14.0681  -15.7170
            31  O3b O    14.0681  -18.4274
            32  P1b P    11.3577  -17.0691
            33  O1c O    10.0055  -17.0691
            34  O1c O    11.3577  -15.7170
            35  O3b O    11.3577  -18.4274
BOND        37
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35    5   9 1
            36   11  15 1
            37   12  13 1


entry: C03485
name: --- - Aromatic primary alcohol
formula: C7H8O
kcf:
ATOM        8
            1   C8y C    18.4505  -14.0488
            2   C8x C    18.4505  -15.4556
            3   C8x C    17.2291  -13.3517
            4   C1b C    19.6527  -13.3517
            5   C8x C    17.2291  -16.1653
            6   C8x C    16.0269  -14.0488
            7   O1a O    20.8613  -14.0423
            8   C8x C    16.0269  -15.4556
BOND        8
            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     6   8 1


entry: C03486
name: --- - CDP-N-methylethanolamine
formula: C12H22N4O11P2
kcf:
ATOM        29
            1   C1y C    24.8127  -16.7367
            2   N4y N    25.6634  -14.4929
            3   O2x O    23.7031  -15.9353
            4   C1y C    24.4058  -18.0004
            5   C8y C    24.4922  -13.8087
            6   C8x C    26.8408  -13.8332
            7   C1y C    22.6182  -16.7181
            8   C1y C    23.0435  -18.0004
            9   O1a O    25.2010  -19.0091
            10  N5x N    24.4982  -12.4710
            11  O5x O    23.3272  -14.4745
            12  C8x C    26.8408  -12.4710
            13  C1b C    21.3421  -16.3236
            14  O1a O    22.2730  -19.0214
            15  C8y C    25.6695  -11.7867
            16  O2b O    20.0045  -16.3236
            17  N1a N    25.6695  -10.4490
            18  P1b P    18.6607  -16.3236
            19  O2c O    17.3230  -16.3236
            20  O1c O    18.6607  -17.6613
            21  O3b O    18.6607  -14.9798
            22  P1b P    15.9731  -16.3236
            23  O2b O    14.6292  -16.3236
            24  O1c O    15.9669  -17.6613
            25  O3b O    15.9731  -14.9798
            26  C1b C    13.9635  -17.4825
            27  C1b C    12.6197  -17.4825
            28  N1b N    11.9477  -18.6477
            29  C1a C     9.8660  -18.6538
BOND        30
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29    7   8 1
            30   12  15 1


entry: C03491
name: --- - Cyclic secondary alcohol
formula: C7H13OR
kcf:
ATOM        9
            1   C1y C    18.4751  -14.7501
            2   C1x C    18.4751  -16.1575
            3   C1x C    17.2532  -14.0527
            4   C1c C    19.6780  -14.0527
            5   C1x C    17.2532  -16.8677
            6   C1x C    16.0504  -14.7501
            7   O1a O    20.8871  -14.7436
            8   R   R    19.6715  -12.6580
            9   C1x C    16.0504  -16.1575
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     6   9 1


entry: C03492
name: --- - D-4'-Phosphopantothenate - (R)-4'-Phosphopantothenate
formula: C9H18NO8P
kcf:
ATOM        19
            1   C1c C    -0.1483    0.3586
            2   C1d C    -0.7966   -0.0138
            3   C5a C     0.5000   -0.0138
            4   O1a O    -0.1483    1.1103
            5   C1b C    -1.4483    0.3586
            6   C1a C    -0.4759   -0.7414
            7   C1a C    -1.3138   -0.6759
            8   N1b N     1.2931    0.4034
            9   O5a O     0.5000   -0.7655
            10  O2b O    -2.0966   -0.0138
            11  C1b C     2.2172    0.0103
            12  P1b P    -2.8483   -0.0138
            13  C1b C     2.8655    0.3862
            14  O1c O    -3.5966   -0.0138
            15  O1c O    -2.8483    0.7345
            16  O3b O    -2.8483   -0.7655
            17  C6a C     3.5172    0.0103
            18  O6a O     3.5138   -0.7414
            19  O6a O     4.1655    0.3862
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   17  18 1
            18   17  19 2


entry: C03493
name: --- - D-4-Hydroxyphenylglycine
formula: C8H9NO3
kcf:
ATOM        12
            1   C1c C    19.5591  -15.4216
            2   C6a C    20.8317  -14.6867
            3   C8y C    18.2863  -14.6867
            4   O6a O    20.8317  -13.2171
            5   O6a O    22.1045  -15.4216
            6   N1a N    19.5516  -16.8912
            7   C8x C    18.2802  -13.3477
            8   C8x C    17.1439  -15.3626
            9   C8x C    17.1193  -12.6843
            10  C8x C    15.9398  -14.8219
            11  C8y C    15.9644  -13.3722
            12  O1a O    14.8035  -12.7149
BOND        12
            1     1   2 1
            2     2   4 2
            3     2   5 1
            4     1   3 1
            5     1   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   10  11 2


entry: C03494
name: --- - D-Erythritol 4-phosphate
formula: C4H11O7P
kcf:
ATOM        12
            1   P1b P     1.6241   -0.1690
            2   O2b O     0.9103    0.2414
            3   O1c O     2.3414    0.2414
            4   O1c O     1.4103    0.6276
            5   O3b O     1.6241   -0.9931
            6   C1b C     0.1966   -0.1690
            7   C1c C    -0.5172    0.2414
            8   C1c C    -1.2310   -0.1690
            9   O1a O    -0.5172    1.0690
            10  C1b C    -1.9483    0.2414
            11  O1a O    -1.2310   -0.9931
            12  O1a O    -2.6621   -0.1690
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 1


