# compounds

entry: C01963
name: --- - Tolylacetate - p-Cresyl acetate - p-Tolyacetate
formula: C9H10O2
kcf:
ATOM        11
            1   C8y C    15.9381  -14.1757
            2   C8x C    14.7340  -14.8674
            3   C8x C    17.1614  -14.8674
            4   O7a O    15.9381  -12.7795
            5   C8x C    14.7340  -16.2764
            6   C8x C    17.1614  -16.2764
            7   C7a C    17.1421  -12.0813
            8   C8y C    15.9381  -16.9874
            9   C1a C    18.3527  -12.7730
            10  O7a O    17.1358  -10.6851
            11  C1a C    15.9381  -18.5236
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 2


entry: C01964
name: --- - Tos-Ph-CH2Cl
formula: C14H13ClO2S
kcf:
ATOM        18
            1   C8y C    17.5920  -14.5590
            2   S4a S    16.1842  -14.5654
            3   C8x C    18.3024  -15.7730
            4   C8x C    18.2831  -13.3449
            5   C8y C    14.7828  -14.5719
            6   O3c O    16.1906  -15.9668
            7   O3c O    16.1842  -13.1576
            8   C8x C    19.6199  -15.7408
            9   C8x C    19.6845  -13.3954
            10  C8x C    14.0724  -15.7925
            11  C8x C    14.0531  -13.3449
            12  C8y C    20.3949  -14.5395
            13  C8x C    12.6517  -15.8054
            14  C8x C    12.6322  -13.3578
            15  C1b C    21.6930  -14.5903
            16  C8y C    11.9413  -14.5978
            17  X   Cl   22.4743  -15.8054
            18  C1a C    10.6238  -14.6419
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 2
            16   15  17 1
            17   16  18 1
            18    9  12 2
            19   14  16 1


entry: C01965
name: --- - Trimethoprim
formula: C14H18N4O3
kcf:
ATOM        21
            1   C8y C    15.9128  -15.6038
            2   C1b C    17.1236  -16.2959
            3   C8x C    14.6954  -16.3150
            4   C8x C    15.9128  -14.1943
            5   C8y C    18.3218  -15.5974
            6   C8y C    13.4846  -15.6038
            7   C8y C    14.6954  -13.4961
            8   C8y C    19.5327  -16.3085
            9   C8x C    18.3218  -14.1880
            10  C8y C    13.4846  -14.1943
            11  O2a O    12.2737  -16.2959
            12  O2a O    14.6891  -12.2457
            13  N5x N    20.7563  -15.5974
            14  N1a N    19.5262  -17.7688
            15  N5x N    19.5327  -13.4896
            16  O2a O    12.2800  -13.4961
            17  C1a C    11.1457  -15.5909
            18  C1a C    15.8936  -11.5410
            19  C8y C    20.7563  -14.1880
            20  C1a C    12.2800  -12.0357
            21  N1a N    21.9609  -13.4833
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   16  20 1
            20   19  21 1
            21    7  10 2
            22   15  19 1


entry: C01967
name: --- - Ubiquinone-9 - Ubiquinone-45 - Coenzyme Q(9)
formula: C54H82O4
kcf:
ATOM        58
            1   C1b C    21.9603   -8.4414
            2   C2b C    22.6747   -8.0289
            3   C2c C    23.3892   -8.4414
            4   C1a C    24.1037   -8.0289
            5   C1a C    23.3892   -9.2664
            6   C1b C    19.1024   -8.4414
            7   C2b C    19.8168   -8.0289
            8   C2c C    20.5313   -8.4414
            9   C1b C    21.2458   -8.0289
            10  C1a C    20.5313   -9.2664
            11  C1b C    16.2445   -8.4414
            12  C2b C    16.9590   -8.0289
            13  C2c C    17.6734   -8.4414
            14  C1b C    18.3879   -8.0289
            15  C1a C    17.6734   -9.2664
            16  C1b C    13.3866   -8.4414
            17  C2b C    14.1011   -8.0289
            18  C2c C    14.8155   -8.4414
            19  C1b C    15.5300   -8.0289
            20  C1a C    14.8155   -9.2664
            21  C1b C    10.5274   -8.4414
            22  C2b C    11.2418   -8.0289
            23  C2c C    11.9563   -8.4414
            24  C1b C    12.6708   -8.0289
            25  C1a C    11.9563   -9.2664
            26  C1b C     7.6695   -8.4414
            27  C2b C     8.3840   -8.0289
            28  C2c C     9.0984   -8.4414
            29  C1b C     9.8129   -8.0289
            30  C1a C     9.0984   -9.2664
            31  C1b C     4.8116   -8.4414
            32  C2b C     5.5261   -8.0289
            33  C2c C     6.2405   -8.4414
            34  C1b C     6.9550   -8.0289
            35  C1a C     6.2405   -9.2664
            36  C1b C     1.9574   -8.4414
            37  C2b C     2.6719   -8.0289
            38  C2c C     3.3864   -8.4414
            39  C1b C     4.1008   -8.0289
            40  C1a C     3.3864   -9.2664
            41  C1b C    -0.9009   -8.4456
            42  C2b C    -0.1864   -8.0331
            43  C2c C     0.5280   -8.4456
            44  C1b C     1.2425   -8.0331
            45  C1a C     0.5280   -9.2706
            46  C2y C    -1.6155   -8.0333
            47  C5x C    -2.3431   -8.4540
            48  C2y C    -1.6155   -7.1954
            49  C2y C    -3.0535   -8.0333
            50  O5x O    -2.3466   -9.2816
            51  C5x C    -2.3431   -6.7850
            52  C1a C    -0.9017   -6.7816
            53  C2y C    -3.0535   -7.1954
            54  O2a O    -3.7707   -8.4402
            55  O5x O    -2.3466   -5.9574
            56  O2a O    -3.7707   -6.7850
            57  C1a C    -4.4845   -8.0230
            58  C1a C    -3.7707   -5.9574
BOND        58
            1    28  30 1
            2    29  21 1
            3     8   9 1
            4    31  32 1
            5    16  17 1
            6    32  33 2
            7     3   5 1
            8    33  34 1
            9    17  18 2
            10   33  35 1
            11   34  26 1
            12    8  10 1
            13   18  19 1
            14   36  37 1
            15    9   1 1
            16   37  38 2
            17   18  20 1
            18   38  39 1
            19   19  11 1
            20   38  40 1
            21   39  31 1
            22    2   3 2
            23    1   2 1
            24   41  42 1
            25   21  22 1
            26   42  43 2
            27   11  12 1
            28   43  44 1
            29   22  23 2
            30   43  45 1
            31   44  36 1
            32    6   7 1
            33   23  24 1
            34   12  13 2
            35   23  25 1
            36   24  16 1
            37    3   4 1
            38   13  14 1
            39   26  27 1
            40    7   8 2
            41   27  28 2
            42   13  15 1
            43   28  29 1
            44   14   6 1
            45   46  47 1
            46   46  48 2
            47   47  49 1
            48   47  50 2
            49   48  51 1
            50   48  52 1
            51   49  53 2
            52   49  54 1
            53   51  55 2
            54   53  56 1
            55   54  57 1
            56   56  58 1
            57   51  53 1
            58   46  41 1


entry: C01968
name: --- - Undecaprenol
formula: C55H90O
kcf:
ATOM        56
            1   C2b C    -2.9997   -8.7667
            2   C1b C    -2.2852   -8.3542
            3   C2c C    -3.7141   -8.3542
            4   C1a C    -4.4286   -8.7667
            5   C1a C    -3.7141   -7.5292
            6   C1b C    -1.5707   -8.7667
            7   C2b C    -0.1418   -8.7667
            8   C1b C     0.5727   -8.3542
            9   C2c C    -0.8563   -8.3542
            10  C1a C    -0.8563   -7.5292
            11  C1b C     1.2872   -8.7667
            12  C2b C     2.7161   -8.7667
            13  C1b C     3.4306   -8.3542
            14  C2c C     2.0016   -8.3542
            15  C1a C     2.0016   -7.5292
            16  C1b C     4.1450   -8.7667
            17  C2b C     5.5740   -8.7667
            18  C1b C     6.2885   -8.3542
            19  C2c C     4.8595   -8.3542
            20  C1a C     4.8595   -7.5292
            21  C1b C     7.0029   -8.7667
            22  C2b C     8.4319   -8.7667
            23  C1b C     9.1463   -8.3542
            24  C2c C     7.7174   -8.3542
            25  C1a C     7.7174   -7.5292
            26  C1b C     9.8608   -8.7667
            27  C2b C    11.2897   -8.7667
            28  C1b C    12.0042   -8.3542
            29  C2c C    10.5753   -8.3542
            30  C1a C    10.5753   -7.5292
            31  C1b C    12.7187   -8.7667
            32  C2b C    14.1476   -8.7667
            33  C1b C    14.8621   -8.3542
            34  C2c C    13.4332   -8.3542
            35  C1a C    13.4332   -7.5292
            36  C1b C    15.5766   -8.7667
            37  C2b C    17.0055   -8.7667
            38  C1b C    17.7200   -8.3542
            39  C2c C    16.2910   -8.3542
            40  C1a C    16.2910   -7.5292
            41  C1b C    18.4345   -8.7667
            42  C2b C    19.8634   -8.7667
            43  C1b C    20.5779   -8.3542
            44  C2c C    19.1489   -8.3542
            45  C1a C    19.1489   -7.5292
            46  C1b C    21.2923   -8.7667
            47  C2b C    22.7213   -8.7667
            48  C1b C    23.4358   -8.3542
            49  C2c C    22.0068   -8.3542
            50  C1a C    22.0068   -7.5292
            51  C1b C    24.1502   -8.7667
            52  C2b C    25.5792   -8.7667
            53  C1b C    26.2936   -8.3542
            54  C2c C    24.8647   -8.3542
            55  C1a C    24.8647   -7.5292
            56  O1a O    27.1373   -8.8250
BOND        55
            1    27  29 2
            2    29  26 1
            3    14  15 1
            4    29  30 1
            5    28  31 1
            6    13  16 1
            7     7   9 2
            8    32  33 1
            9     9   6 1
            10   32  34 2
            11   34  31 1
            12   17  18 1
            13   34  35 1
            14    3   5 1
            15   33  36 1
            16   17  19 2
            17   19  16 1
            18   37  38 1
            19    9  10 1
            20   37  39 2
            21   39  36 1
            22   19  20 1
            23   39  40 1
            24    1   3 2
            25   38  41 1
            26   18  21 1
            27    8  11 1
            28   42  43 1
            29    2   6 1
            30   42  44 2
            31   44  41 1
            32   22  23 1
            33   44  45 1
            34    1   2 1
            35   43  46 1
            36   22  24 2
            37   24  21 1
            38   47  48 1
            39   12  13 1
            40   47  49 2
            41   49  46 1
            42   24  25 1
            43   49  50 1
            44    3   4 1
            45   48  51 1
            46   23  26 1
            47   12  14 2
            48   52  53 1
            49   14  11 1
            50   52  54 2
            51   54  51 1
            52   27  28 1
            53   54  55 1
            54    7   8 1
            55   53  56 1


entry: C01969
name: --- - Xanthommatin
formula: C20H13N3O8
kcf:
ATOM        31
            1   C8y C    17.7003  -15.6581
            2   C8y C    18.9182  -14.9350
            3   C8y C    17.7130  -17.0663
            4   N5x N    16.4823  -14.9602
            5   C8y C    20.1551  -15.6327
            6   C8y C    18.8991  -13.5077
            7   O2x O    16.4950  -17.7640
            8   C8x C    18.9499  -17.7640
            9   C8y C    15.2772  -15.6644
            10  N5x N    21.3158  -14.9032
            11  C8y C    20.1741  -17.0536
            12  C8x C    20.1298  -12.7781
            13  O1a O    17.6940  -12.8289
            14  C8y C    15.2772  -17.0599
            15  C8y C    14.0657  -14.9793
            16  C8y C    21.3794  -13.4761
            17  O5x O    21.3731  -17.7387
            18  C8x C    14.0657  -17.7640
            19  C5a C    14.0593  -13.5839
            20  C8x C    12.8667  -15.6644
            21  C6a C    22.5719  -12.7719
            22  C8x C    12.8667  -17.0599
            23  C1b C    12.8667  -12.8861
            24  O5a O    15.2581  -12.8988
            25  O6a O    23.7708  -13.4569
            26  O6a O    22.5528  -11.4654
            27  C1c C    11.6616  -13.5901
            28  C6a C    10.4626  -12.9051
            29  N1a N    11.6616  -15.0493
            30  O6a O    10.4626  -11.5285
            31  O6a O     9.2764  -13.6092
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    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: C01970
name: --- - beta-Lactose - beta-D-Lactose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    18.2428  -13.1752
            2   C1y C    18.2428  -11.7653
            3   O2a O    17.0390  -13.8704
            4   C1y C    19.4531  -13.8704
            5   O2x O    19.4531  -11.0700
            6   C1b C    17.0455  -11.0700
            7   C1y C    15.8223  -14.5657
            8   C1y C    20.6764  -13.1752
            9   O1a O    19.4531  -15.2675
            10  C1y C    20.6764  -11.7653
            11  O1a O    15.9703  -11.9714
            12  O2x O    14.5991  -13.8704
            13  C1y C    15.8223  -15.9756
            14  O1a O    21.8930  -13.8704
            15  O1a O    21.8930  -11.0700
            16  C1y C    13.3887  -14.5657
            17  C1y C    14.5991  -16.6708
            18  O1a O    17.0390  -16.6708
            19  C1y C    13.3887  -15.9756
            20  C1b C    12.1914  -13.8704
            21  O1a O    14.5991  -18.0679
            22  O1a O    12.1914  -16.6708
            23  O1a O    11.1163  -14.7718
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23    8  10 1
            24   17  19 1


entry: C01971
name: --- - beta-Maltose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    27.4952  -17.6709
            2   C1y C    27.4952  -16.2679
            3   O2a O    26.2844  -18.3695
            4   C1y C    28.7120  -18.3638
            5   O2x O    28.7120  -15.5692
            6   C1b C    26.2844  -15.5633
            7   C1y C    25.0735  -19.0682
            8   C1y C    29.9231  -17.6709
            9   O1a O    28.7120  -19.7668
            10  C1y C    29.9231  -16.2679
            11  O1a O    25.0735  -16.2679
            12  O2x O    23.8684  -18.3638
            13  C1y C    25.0735  -20.4712
            14  O1a O    31.1340  -18.3638
            15  O1a O    31.1340  -15.5692
            16  C1y C    22.6516  -19.0682
            17  C1y C    23.8684  -21.1641
            18  O1a O    26.2844  -21.1641
            19  C1y C    22.6516  -20.4712
            20  C1b C    21.4348  -18.3638
            21  O1a O    23.8684  -22.5671
            22  O1a O    21.4348  -21.1641
            23  O1a O    20.2239  -19.0682
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1


entry: C01976
name: --- - Phosphoamide
formula: PNH2O3R2
kcf:
ATOM        7
            1   P1b P    16.8875  -14.6300
            2   N1b N    15.4525  -14.6300
            3   O2b O    18.3283  -14.6300
            4   O1c O    16.8875  -16.0649
            5   O3b O    16.8875  -13.1891
            6   R   R    13.6033  -14.6300
            7   R   R    19.6175  -14.6300
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1


entry: C01977
name: --- - tRNA guanine
formula: C15H21N5O11PR(C5H8O6PR)n
kcf:
ATOM        46
            1   N4y N     3.1345   -1.6897
            2   C8y C     4.5138   -1.6897
            3   C1y C     2.6690   -2.6138
            4   C8x C     3.1345   -0.8966
            5   C8y C     4.5138   -0.8966
            6   N5x N     5.1966   -2.0931
            7   O2x O     2.0241   -2.1448
            8   C1y C     2.4414   -3.3552
            9   N5x N     3.8207   -0.5000
            10  C8y C     5.1966   -0.5069
            11  C8y C     5.8828   -1.6897
            12  C1y C     1.3931   -2.6034
            13  C1y C     1.6379   -3.3552
            14  O1a O     2.9069   -3.9897
            15  N4x N     5.8828   -0.8966
            16  O5x O     5.2000    0.2828
            17  N1a N     6.5621   -2.0793
            18  C1b C     0.8552   -1.8172
            19  O1a O     1.1000   -4.2000
            20  O2b O    -0.0276   -1.8172
            21  P1b P    -1.5931   -1.8103
            22  O2b O    -1.5931   -1.0241
            23  O1c O    -1.5931   -2.5931
            24  O3b O    -2.3759   -1.8103
            25  C1y C    -1.0379   -0.0069
            26  C1y C    -1.2862    0.7483
            27  C1y C    -0.2345   -0.0069
            28  O2x O    -0.6517    1.2069
            29  C1b C    -1.6655    1.5414
            30  C1y C    -0.0103    0.7345
            31  O1a O     0.2310   -0.6379
            32  O2b O    -2.4483    1.5414
            33  R   R     0.7483    0.9759
            34  P1b P    -3.7517    1.5414
            35  O2b O    -3.7517    2.3276
            36  O1c O    -3.7517    0.7552
            37  O3b O    -4.5414    1.5414
            38  C1y C    -3.7517    3.1069
            39  C1y C    -3.9966    3.8621
            40  C1y C    -2.9517    3.1069
            41  O2x O    -3.3655    4.3103
            42  C1b C    -4.3690    4.6172
            43  C1y C    -2.7241    3.8448
            44  O1a O    -2.4862    2.4759
            45  O1a O    -5.1552    4.6172
            46  R   R    -1.9690    4.0897
BOND        50
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   25  22 1 #Down
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   27  31 1 #Down
            31   29  32 1
            32   30  33 1 #Up
            33   32  34 1
            34   34  35 1
            35   34  36 1
            36   34  37 2
            37   38  35 1 #Down
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1 #Up
            42   40  43 1
            43   40  44 1 #Down
            44   42  45 1
            45   43  46 1 #Up
            46    5   9 1
            47   11  15 1
            48   12  13 1
            49   28  30 1
            50   41  43 1


entry: C01978
name: --- - tRNA queuine
formula: C22H32N5O19P3R2(C5H8O6PR)n
kcf:
ATOM        64
            1   N4y N     2.9655   -1.0517
            2   C8y C     2.3483   -0.8517
            3   C1y C     1.9483   -2.3621
            4   C8x C     3.3379   -0.5345
            5   C8y C     2.3483   -0.2103
            6   N5x N     1.7897   -1.1828
            7   C1y C     1.7621   -2.9655
            8   O2x O     1.4241   -1.9793
            9   C8y C     2.9655   -0.0069
            10  C8y C     1.7897    0.1138
            11  C8y C     1.2345   -0.8517
            12  C1y C     1.1103   -2.9655
            13  O1a O     2.1448   -3.4793
            14  C1y C     0.9103   -2.3552
            15  C1b C     3.1655    0.6000
            16  N4x N     1.2345   -0.2103
            17  O5x O     1.7828    0.7517
            18  N1a N     0.6793   -1.1724
            19  O2b O     0.6690   -3.6552
            20  C1b C     0.4724   -1.7172
            21  N1b N     4.1690    0.8034
            22  P1b P     0.6690   -4.2966
            23  O2b O    -0.2448   -1.7172
            24  C1y C     4.7793    1.0000
            25  O1c O     1.3103   -4.2966
            26  O1c O     0.6690   -4.9379
            27  O3b O     0.0310   -4.2966
            28  P1b P    -1.5207   -1.7069
            29  C1y C     5.2931    0.6172
            30  C2x C     4.9759    1.6035
            31  O2b O    -1.5207   -1.0690
            32  O1c O    -1.5207   -2.3448
            33  O3b O    -2.1621   -1.7069
            34  C1y C     5.8138    0.9931
            35  O2a O     5.2897   -0.0241
            36  C2x C     5.6172    1.6103
            37  C1y C    -1.0690   -0.2345
            38  O1a O     6.4241    0.7966
            39  R   R     4.7345   -0.3379
            40  C1y C    -1.2690    0.3759
            41  C1y C    -0.4172   -0.2345
            42  O2x O    -0.7552    0.7483
            43  C1b C    -1.5759    1.0241
            44  C1y C    -0.2276    0.3655
            45  O1a O    -0.0379   -0.7483
            46  O2b O    -2.2207    1.0241
            47  R   R     0.3862    0.5621
            48  P1b P    -3.4276    1.0241
            49  O2b O    -3.4276    1.6621
            50  O1c O    -3.4276    0.3828
            51  O3b O    -4.0690    1.0241
            52  C1y C    -3.4241    2.2966
            53  C1y C    -3.6276    2.9069
            54  C1y C    -2.7759    2.2966
            55  O2x O    -3.1138    3.2828
            56  C1b C    -3.9276    3.5345
            57  C1y C    -2.5862    2.9035
            58  O1a O    -2.3966    1.7862
            59  O2b O    -4.5724    3.5345
            60  R   R    -1.9724    3.0966
            61  P1b P    -5.2103    3.5345
            62  O1c O    -5.2103    4.1724
            63  O1c O    -5.2103    2.8931
            64  O3b O    -5.8517    3.5345
BOND        69
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 1
            18   12  19 1 #Down
            19   14  20 1 #Up
            20   15  21 1
            21   19  22 1
            22   20  23 1
            23   24  21 1 #Down
            24   22  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 1
            29   24  30 1
            30   28  31 1
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   29  35 1 #Up
            35   30  36 2
            36   37  31 1 #Down
            37   34  38 1 #Up
            38   35  39 1
            39   37  40 1
            40   37  41 1
            41   40  42 1
            42   40  43 1 #Up
            43   41  44 1
            44   41  45 1 #Down
            45   43  46 1
            46   44  47 1 #Up
            47   46  48 1
            48   48  49 1
            49   48  50 1
            50   48  51 2
            51   52  49 1 #Down
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   53  56 1 #Up
            56   54  57 1
            57   54  58 1 #Down
            58   56  59 1
            59   57  60 1 #Up
            60   59  61 1
            61   61  62 1
            62   61  63 1
            63   61  64 2
            64    5   9 1
            65   11  16 1
            66   12  14 1
            67   34  36 1
            68   42  44 1
            69   55  57 1


entry: C01982
name: --- - (R)-Amygdalin - (R)-Amygdaloside - (R)-Laenitrile
formula: C20H27NO11
kcf:
ATOM        32
            1   C1y C     1.8724   -0.6621
            2   O2x O     1.3586    0.4000
            3   O2a O     2.5172   -0.2828
            4   C1y C     1.3241   -0.3828
            5   C1y C    -0.0862    0.0414
            6   C1c C     3.1690   -0.6517
            7   C1y C    -0.1966   -0.7517
            8   O1a O     1.6965   -1.0241
            9   C1y C    -0.6414    0.2793
            10  C1b C    -0.2828    0.7655
            11  C8y C     3.1690   -1.4000
            12  C3b C     3.8138   -0.2724
            13  O1a O    -0.9241   -0.5552
            14  O1a O    -1.3000   -0.1034
            15  O2a O    -0.9345    1.1310
            16  C8x C     2.5207   -1.7759
            17  C8x C     3.8276   -1.7759
            18  N3a N     4.4621    0.1069
            19  C1y C    -1.5793    0.7552
            20  C8x C     2.5207   -2.5345
            21  C8x C     3.8276   -2.5345
            22  O2x O    -2.0931    1.8172
            23  C1y C    -2.1241    1.0345
            24  C8x C     3.1690   -2.9172
            25  C1y C    -3.5379    1.4586
            26  C1y C    -3.6448    0.6655
            27  O1a O    -1.7552    0.3897
            28  C1y C    -4.0931    1.6965
            29  C1b C    -3.7345    2.1828
            30  O1a O    -4.3759    0.8621
            31  O1a O    -4.7414    1.3241
            32  O1a O    -3.2034    2.7138
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     6   3 1 #Up
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 3
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 1
            27   25  28 1
            28   25  29 1
            29   26  30 1
            30   28  31 1
            31   29  32 1
            32    7   9 1
            33   21  24 1
            34   26  28 1


entry: C01983
formula: C8H8O3
name:
--- 
- (R)-Mandelate
- (R)-2-Hydroxy-2-phenylacetic acid
- (R)-2-Hydroxy-2-phenylacetate
- (R)-Mandelic acid

kcf:
ATOM        11
            1   C8y C    15.9132  -14.8858
            2   C1c C    15.9069  -13.4894
            3   C8x C    14.7026  -15.5841
            4   C8x C    17.1304  -15.5841
            5   C6a C    17.1112  -12.7911
            6   O1a O    14.6263  -12.7276
            7   C8x C    14.7026  -16.9933
            8   C8x C    17.1304  -16.9933
            9   O6a O    18.3219  -13.4829
            10  O6a O    17.1047  -11.4010
            11  C8x C    15.9132  -17.7042
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 2
            11    8  11 1


entry: C01984
formula: C8H8O3
name:
--- 
- (S)-Mandelate
- (S)-2-Hydroxy-2-phenylacetic acid
- (S)-2-Hydroxy-2-phenylacetate
- (S)-Mandelic acid

kcf:
ATOM        11
            1   C8y C    15.9132  -14.8858
            2   C1c C    15.9069  -13.4894
            3   C8x C    14.7026  -15.5841
            4   C8x C    17.1304  -15.5841
            5   C6a C    17.1112  -12.7911
            6   O1a O    14.6963  -12.7976
            7   C8x C    14.7026  -16.9933
            8   C8x C    17.1304  -16.9933
            9   O6a O    18.3219  -13.4829
            10  O6a O    17.1047  -11.4010
            11  C8x C    15.9132  -17.7042
BOND        11
            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 2
            10    7  11 2
            11    8  11 1


entry: C01986
name: --- - 16-Oxosteroid
formula: C19H30O2
kcf:
ATOM        21
            1   C1y C    17.1860  -15.2716
            2   C1y C    15.9675  -14.5670
            3   C1y C    18.4111  -14.5543
            4   C1x C    17.1924  -16.7504
            5   C1z C    14.7551  -15.2779
            6   C1x C    15.9548  -13.1581
            7   C1z C    18.4174  -13.1391
            8   C1x C    19.7501  -14.9860
            9   C1x C    15.9738  -17.3725
            10  C1y C    14.7551  -16.6743
            11  C1x C    13.5429  -14.5862
            12  C1a C    14.7489  -13.9007
            13  C1x C    17.1797  -12.4408
            14  C1x C    19.7628  -12.7137
            15  C1a C    18.4363  -11.8061
            16  C5x C    20.5817  -13.8626
            17  C1x C    13.5429  -17.3787
            18  C1x C    12.3496  -15.2779
            19  O5x O    21.9589  -13.8753
            20  C1y C    12.3496  -16.6743
            21  O1a O    11.1501  -17.3598
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   16  19 2
            19   17  20 1
            20   20  21 1
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C01987
name: --- - 2-Aminophenol - 2-Hydroxyaniline - 2-Aminobenzenol - o-Aminophenol
formula: C6H7NO
kcf:
ATOM        8
            1   C8y C    17.1540  -14.5209
            2   C8y C    15.9332  -13.8244
            3   C8x C    17.1540  -15.9273
            4   N1a N    18.3557  -13.8179
            5   C8x C    14.7316  -14.5209
            6   O1a O    15.9332  -12.4310
            7   C8x C    15.9332  -16.6366
            8   C8x C    14.7316  -15.9273
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   8 2


entry: C01988
name: --- - 2-Nitrophenol
formula: C6H5NO3
kcf:
ATOM        10
            1   C8y C    16.5416  -14.5541
            2   C8y C    15.3179  -13.8556
            3   C8x C    16.5416  -15.9637
            4   N2b N    17.7462  -13.8556 #+
            5   C8x C    14.1132  -14.5541
            6   O1a O    15.3114  -12.6052
            7   C8x C    15.3179  -16.6750
            8   O3a O    17.7462  -12.1852
            9   O0  O    18.9572  -14.5413 #-
            10  C8x C    14.1132  -15.9637
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    7  10 2


entry: C01989
name: --- - 3-Ethylmalate
formula: C6H10O5
kcf:
ATOM        11
            1   C1c C    15.9377  -14.5418
            2   C1c C    17.1494  -13.8431
            3   C6a C    14.7323  -13.8431
            4   C1b C    15.9377  -15.9331
            5   C6a C    18.3548  -14.5418
            6   O1a O    17.1494  -12.4518
            7   O6a O    14.7323  -12.4518
            8   O6a O    13.5206  -14.5418
            9   C1a C    14.7323  -16.6320
            10  O6a O    18.3104  -16.2072
            11  O6a O    19.5599  -13.8431
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2


entry: C01990
name: --- - 3-Oxalomalate - 3-Oxalomalic acid
formula: C6H6O8
kcf:
ATOM        14
            1   C1c C    15.9269  -13.8762
            2   C1c C    17.1322  -13.1837
            3   C5a C    15.9269  -15.2737
            4   C6a C    14.7217  -13.1837
            5   C6a C    18.3437  -13.8762
            6   O1a O    17.1322  -11.7862
            7   C6a C    14.7154  -15.9660
            8   O5a O    17.1385  -15.9660
            9   O6a O    14.7217  -11.7862
            10  O6a O    13.5101  -13.8762
            11  O6a O    18.3694  -15.4778
            12  O6a O    19.5490  -13.1774
            13  O6a O    13.5101  -15.2672
            14  O6a O    14.7089  -17.4335
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     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    7  13 1
            13    7  14 2


entry: C01991
name: --- - 4-Hydroxyacid - 4-Hydroxyalkanoic acid - 4-Hydroxycarboxylic acid
formula: C4H7O3R
kcf:
ATOM        8
            1   C6a C    18.3426  -14.9077
            2   C1b C    17.1253  -14.2123
            3   O6a O    18.3426  -16.5216
            4   O6a O    19.5531  -14.2123
            5   C1b C    15.9147  -14.9077
            6   C1c C    14.6974  -14.2123
            7   O1a O    14.6974  -12.8084
            8   R   R    13.4869  -14.9077
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1


entry: C01992
name: --- - 5'-Nucleotide
formula: C5H10O7PR
kcf:
ATOM        14
            1   P1b P    -1.5690    0.9345
            2   O2b O    -0.7414    0.9345
            3   O1c O    -2.3931    0.9345
            4   O1c O    -1.5690    1.7552
            5   O3b O    -1.5724    0.1069
            6   C1b C    -0.5793    0.1276
            7   C1y C     0.2034   -0.1276
            8   C1y C     0.4552   -0.9172
            9   O2x O     0.8690    0.3483
            10  C1y C     1.2862   -0.9172
            11  O1a O    -0.0310   -1.5862
            12  C1y C     1.5414   -0.1276
            13  O1a O     1.7724   -1.5862
            14  R   R     2.3276    0.1276
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1


entry: C01993
name: --- - 5'-Oxoinosine - 5'-Dehydroinosine
formula: C10H10N4O5
kcf:
ATOM        19
            1   N4y N    18.7696  -14.3608
            2   C8y C    17.4651  -13.9489
            3   C1y C    17.9084  -16.3081
            4   C8x C    19.5686  -13.2684
            5   C8y C    17.4651  -12.5756
            6   N5x N    16.2730  -14.6416
            7   O2x O    16.8035  -15.5155
            8   C1y C    17.4901  -17.6065
            9   N5x N    18.7696  -12.1513
            10  C8y C    16.2730  -11.8953
            11  C8x C    15.0995  -13.9489
            12  C1y C    15.7113  -16.3081
            13  C1y C    16.1231  -17.6065
            14  O1a O    18.2891  -18.6987
            15  N4x N    15.0995  -12.5756
            16  O5x O    16.2730  -10.6747
            17  C4a C    14.4255  -15.8775
            18  O1a O    15.3243  -18.6987
            19  O4a O    13.4080  -16.7825
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    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 2
            19    5   9 1
            20   11  15 1
            21   12  13 1


entry: C01995
name: --- - Acetone oxime - Acetoxime
formula: C3H7NO
kcf:
ATOM        5
            1   C2c C    15.6248  -14.3500
            2   N2b N    16.9155  -13.6415
            3   C1a C    15.6248  -16.0373
            4   C1a C    14.5868  -13.7568
            5   O1b O    18.4480  -14.4543
BOND        4
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1


entry: C01996
name: --- - Acetylcholine - O-Acetylcholine
formula: C7H16NO2
kcf:
ATOM        10
            1   N1d N    22.3189  -15.4000 #+
            2   C1b C    23.5027  -16.0881
            3   C1a C    21.5840  -16.7355
            4   C1a C    21.6365  -14.0646
            5   C1a C    20.9542  -15.4000
            6   C1b C    24.6866  -15.4000
            7   O7a O    25.8704  -16.0881
            8   C7a C    27.0543  -15.4000
            9   C1a C    28.2382  -16.0881
            10  O7a O    27.0543  -14.0353
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2


entry: C01998
name: --- - Acrylonitrile - Propenenitrile - Vinyl cyanide
formula: C3H3N
kcf:
ATOM        4
            1   C2b C    -0.3241   -0.3759
            2   C3b C     0.3241    0.0000
            3   C2a C    -0.9759    0.0000
            4   N3a N     0.9759    0.3759
BOND        3
            1     1   2 1
            2     1   3 2
            3     2   4 3


entry: C02000
name: --- - Alkyl sulfate
formula: HSO4R
kcf:
ATOM        6
            1   S4a S    17.3542  -14.6300
            2   O2a O    15.9832  -14.6300
            3   O1d O    18.7191  -14.6300
            4   O3c O    17.3542  -13.2590
            5   O3c O    17.3542  -16.0648
            6   R   R    14.4550  -14.6300
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1


entry: C02001
name: --- - Allyl alcohol - 2-Propen-1-ol
formula: C3H6O
kcf:
ATOM        4
            1   C2b C    15.9147  -14.9077
            2   C1b C    17.1253  -14.2123
            3   C2a C    14.6974  -14.2123
            4   O1a O    18.3426  -14.9077
BOND        3
            1     1   2 1
            2     1   3 2
            3     2   4 1


entry: C02003
name: --- - Anthocyanidin
formula: C15H9O5R2
kcf:
ATOM        22
            1   C8y C    -0.1552   -0.1103
            2   C8y C    -0.8966    0.4138
            3   O2x O     0.5690    0.2793 #+
            4   C8y C    -0.1586   -0.9690
            5   C8x C    -1.5966   -0.0069
            6   C8x C    -0.9138    1.2241
            7   C8y C     1.2862   -0.1414
            8   C8x C     0.5621   -1.3793
            9   O1a O    -0.8586   -1.3793
            10  C8y C    -2.3103    0.3759
            11  C8y C    -1.6276    1.6207
            12  C8y C     1.2862   -0.9655
            13  C8x C     2.0000    0.2690
            14  C8y C    -2.3276    1.1966
            15  R   R    -3.0103   -0.0448
            16  R   R    -1.6379    2.4379
            17  C8y C     2.0000   -1.3828
            18  C8y C     2.7069   -0.1414
            19  O1a O    -3.0448    1.5966
            20  C8x C     2.7069   -0.9655
            21  O1a O     2.0035   -2.2000
            22  O1a O     3.4172    0.2690
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 2
            18   14  19 1
            19   17  20 2
            20   17  21 1
            21   18  22 1
            22    8  12 1
            23   11  14 2
            24   18  20 1


entry: C02004
name: --- - Aristolochene - (+)-Aristolochene
formula: C15H24
kcf:
ATOM        15
            1   C1z C    15.2963  -14.5877
            2   C2y C    15.2963  -13.1843
            3   C1x C    16.5212  -15.2895
            4   C1y C    14.0778  -15.2957
            5   C1a C    15.4237  -16.1821
            6   C2x C    16.5149  -12.4698
            7   C1x C    14.0778  -12.4888
            8   C1y C    17.7524  -14.5940
            9   C1x C    12.8784  -14.5877
            10  C1a C    14.0651  -16.8201
            11  C1x C    17.8096  -13.1715
            12  C1x C    12.8784  -13.1843
            13  C2c C    18.9518  -15.2830
            14  C1a C    18.9518  -17.0238
            15  C2a C    20.1512  -14.5877
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 1 #Down
            13   13  14 1
            14   13  15 2
            15    8  11 1
            16    9  12 1


entry: C02006
name: --- - Aspulvinone E
formula: C17H12O5
kcf:
ATOM        22
            1   C2y C     0.3379    0.6828
            2   C8y C     0.6448    1.3655
            3   C2y C    -0.3966    0.5310
            4   C7x C     0.7103    0.0379
            5   C8x C     1.3552    1.3414
            6   C8x C     0.2966    2.0241
            7   C2y C    -0.4724   -0.2207
            8   O1a O    -0.9517    1.0310
            9   O7x O     0.2138   -0.5241
            10  O7x O     1.4690    0.0310
            11  C8x C     1.8000    1.9724
            12  C8x C     0.6621    2.6379
            13  C2b C    -1.1207   -0.5966
            14  C8y C     1.4414    2.6345
            15  C8y C    -1.1207   -1.3448
            16  O1a O     1.8379    3.2724
            17  C8x C    -1.7690   -1.7207
            18  C8x C    -0.4621   -1.7207
            19  C8x C    -1.7690   -2.4793
            20  C8x C    -0.4621   -2.4793
            21  C8y C    -1.1207   -2.8621
            22  O1a O    -1.1207   -3.6138
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    7   9 1
            23   12  14 2
            24   20  21 1


entry: C02007
name: --- - Aspulvinone G
formula: C17H12O6
kcf:
ATOM        23
            1   C8y C     1.1966    0.7690
            2   C2y C     0.6241    0.2862
            3   C8x C     1.9035    0.5138
            4   C8x C     1.0655    1.5035
            5   C2y C    -0.1069    0.4655
            6   C7x C     0.6759   -0.4655
            7   C8y C     2.4793    0.9966
            8   C8y C     1.6379    1.9897
            9   C2y C    -0.5034   -0.1655
            10  O1a O    -0.3862    1.1586
            11  O7x O    -0.0241   -0.7483
            12  O7x O     1.3103   -0.8655
            13  C8x C     2.3448    1.7345
            14  O1a O     3.1862    0.7414
            15  O1a O     1.5035    2.7276
            16  C2b C    -1.2483   -0.1000
            17  C8y C    -1.6793   -0.7138
            18  C8x C    -2.4241   -0.6448
            19  C8x C    -1.3552   -1.3966
            20  C8x C    -2.8621   -1.2621
            21  C8x C    -1.7931   -2.0172
            22  C8y C    -2.5517   -1.9517
            23  O1a O    -2.9862   -2.5621
BOND        25
            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     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22   22  23 1
            23    8  13 1
            24    9  11 1
            25   21  22 1


entry: C02008
name: --- - Aspulvinone H
formula: C27H28O5
kcf:
ATOM        32
            1   C2y C     4.1626  -11.3012
            2   C8y C     4.3724  -10.5061
            3   C2y C     3.3918  -11.6027
            4   C7x C     4.6809  -11.9457
            5   C8x C     5.1716  -10.2888
            6   C8x C     3.7948   -9.9245
            7   C2y C     3.3849  -12.4467
            8   O1a O     2.7017  -11.1508
            9   O7x O     4.2289  -12.6392
            10  O7x O     5.5077  -11.9036
            11  C8y C     5.3924   -9.4939
            12  C8x C     4.0012   -9.1294
            13  C2b C     2.7155  -12.8249
            14  C8y C     4.8003   -8.9121
            15  C1b C     6.1874   -9.2799
            16  C8y C     2.7155  -13.6516
            17  O1a O     5.0100   -8.1171
            18  C2b C     6.7725   -9.8651
            19  C8x C     3.4374  -14.0650
            20  C8x C     2.0013  -14.0581
            21  C2c C     7.5676   -9.6477
            22  C8y C     3.4339  -14.9027
            23  C8x C     1.9978  -14.8958
            24  C8y C     2.7052  -15.3195
            25  C1b C     4.1447  -15.3195
            26  O1a O     2.7017  -16.1462
            27  C2b C     4.8596  -14.9096
            28  C2c C     5.5746  -15.3230
            29  C1a C     8.1541  -10.2307
            30  C1a C     7.7802   -8.8514
            31  C1a C     5.5732  -16.1474
            32  C1a C     6.2868  -14.9120
BOND        34
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     4  10 2
            7     5  11 1
            8     6  12 2
            9     7  13 2
            10   11  14 2
            11   11  15 1
            12   13  16 1
            13   14  17 1
            14   15  18 1
            15   16  19 1
            16   16  20 2
            17   18  21 2
            18   19  22 2
            19   20  23 1
            20   22  24 1
            21   22  25 1
            22   24  26 1
            23   25  27 1
            24   27  28 2
            25    7   9 1
            26   12  14 1
            27   23  24 2
            28   21  29 1
            29    1   2 1
            30   21  30 1
            31    1   3 2
            32   28  31 1
            33    1   4 1
            34   28  32 1


entry: C02009
name: --- - Benzimidazole
formula: C7H6N2
kcf:
ATOM        9
            1   C8y C    16.5047  -15.2110
            2   C8y C    16.5047  -13.9038
            3   N4x N    17.6336  -15.8645
            4   C8x C    15.3700  -15.8526
            5   N5x N    18.7683  -13.9038
            6   C8x C    15.3700  -13.2445
            7   C8x C    18.7683  -15.2110
            8   C8x C    14.2531  -15.2110
            9   C8x C    14.2531  -13.9038
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     5   7 2
            10    8   9 1


entry: C02010
name: --- - Blasticidin S
formula: C17H26N8O5
kcf:
ATOM        30
            1   C1y C    21.3017  -15.5906
            2   N4y N    21.8909  -13.9080
            3   O2x O    20.1478  -14.9285
            4   C2x C    21.3017  -16.9087
            5   C8y C    23.0329  -13.2277
            6   C8x C    20.7308  -13.2277
            7   C1y C    18.9996  -15.5906
            8   C2x C    20.1478  -17.5769
            9   N5x N    23.0329  -11.8915
            10  O5x O    24.1809  -13.8777
            11  C8x C    20.7308  -11.8915
            12  C1y C    18.9996  -16.9087
            13  C6a C    17.8578  -14.9285
            14  C8y C    21.8849  -11.2293
            15  N1b N    17.8274  -18.0810
            16  O6a O    17.8638  -13.6043
            17  O6a O    16.7159  -15.5906
            18  N1a N    21.8909   -9.9052
            19  C5a C    15.7562  -18.0748
            20  C1b C    15.1002  -16.9330
            21  O5a O    15.0941  -19.2230
            22  C1c C    13.7821  -16.9269
            23  C1b C    13.1200  -15.7849
            24  N1a N    13.1140  -18.0688
            25  C1b C    11.8018  -15.7789
            26  N1c N    10.8422  -14.6491
            27  C2c C     9.5181  -14.6491
            28  C1a C    11.8711  -13.4742
            29  N1a N     8.8621  -13.5011
            30  N2a N     8.8559  -15.8611
BOND        31
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Up
            13    9  14 2
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30    8  12 1
            31   11  14 1


entry: C02012
name: --- - Catecholamine
formula: C8H9NO2R2
kcf:
ATOM        13
            1   C8y C     0.1241    0.2655
            2   C8x C    -0.5345    0.6414
            3   C8x C     0.1241   -0.4931
            4   C1c C     0.7724    0.6414
            5   C8y C    -1.1828    0.2655
            6   C8x C    -0.5345   -0.8759
            7   C1b C     1.4241    0.2690
            8   R   R     0.7862    1.4000
            9   C8y C    -1.1828   -0.4931
            10  O1a O    -1.8310    0.6414
            11  N1b N     1.4241   -0.4828
            12  O1a O    -1.8345   -0.8655
            13  R   R     2.4379   -0.9138
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13    6   9 2


entry: C02013
name: --- - Cellotetraose
formula: C24H42O21
kcf:
ATOM        45
            1   C1y C     0.8414    0.4034
            2   C1y C     0.8414    1.1517
            3   O2a O     0.2000    0.0276
            4   C1y C     1.4931    0.0276
            5   O2x O     1.4931    1.5276
            6   C1b C     0.2000    1.5276
            7   C1y C    -0.4517   -0.3483
            8   C1y C     2.1483    0.4034
            9   O1a O     1.4931   -0.7207
            10  C1y C     2.1483    1.1517
            11  O1a O    -0.3759    1.0414
            12  O2x O    -1.1069    0.0276
            13  C1y C    -0.4517   -1.0966
            14  O1a O     2.7966    0.0276
            15  O2a O     2.9345    1.4828
            16  C1y C    -1.7586   -0.3483
            17  C1y C    -1.1069   -1.4724
            18  O1a O     0.1966   -1.4724
            19  C1y C     3.5448    2.0759
            20  C1y C    -1.7586   -1.0966
            21  C1b C    -2.4000    0.0276
            22  O1a O    -1.1069   -2.2207
            23  C1y C     3.5448    2.8241
            24  C1y C     4.1966    1.6965
            25  O2a O    -2.4655   -1.4862
            26  O1a O    -2.9759   -0.4586
            27  O2x O     4.1966    3.1966
            28  C1b C     2.9035    3.1966
            29  C1y C     4.8517    2.0759
            30  O1a O     4.1966    0.9483
            31  C1y C    -3.2828   -1.6759
            32  C1y C     4.8517    2.8241
            33  O1a O     2.3310    2.7138
            34  O1a O     5.5000    1.6965
            35  O2x O    -3.9379   -1.3035
            36  C1y C    -3.2828   -2.4241
            37  O1a O     5.5000    3.1966
            38  C1y C    -4.5862   -1.6759
            39  C1y C    -3.9379   -2.8034
            40  O1a O    -2.6310   -2.8034
            41  C1y C    -4.5862   -2.4241
            42  C1b C    -5.2276   -1.3035
            43  O1a O    -3.9379   -3.5517
            44  O1a O    -5.2276   -2.8034
            45  O1a O    -5.8035   -1.7862
BOND        48
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Up
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Down
            40   38  41 1
            41   38  42 1 #Up
            42   39  43 1 #Up
            43   41  44 1 #Down
            44   42  45 1
            45    8  10 1
            46   17  20 1
            47   29  32 1
            48   39  41 1


entry: C02014
name: --- - Choline ester
formula: C6H13NO2R
kcf:
ATOM        10
            1   N1d N    -1.4241   -0.0034 #+
            2   C1b C    -0.2207    0.5655
            3   C1a C    -2.0724    0.3724
            4   C1a C    -2.2034   -0.5448
            5   C1a C    -1.4207   -0.9034
            6   C1b C     0.3690    0.1828
            7   O7a O     1.0345    0.5276
            8   C7a C     1.7552    0.0759
            9   O7a O     1.7655   -0.7000
            10  R   R     2.4172    0.4276
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1


entry: C02015
name: --- - CoA-disulfide
formula: C42H70N14O32P6S2
kcf:
ATOM        96
            1   N4y N    -2.8517    1.6103
            2   C1y C    -3.0483    0.7966
            3   C8y C    -3.6724    1.6103
            4   C8x C    -2.8517    2.0828
            5   O2x O    -3.4345    1.0759
            6   C1y C    -3.1897    0.3552
            7   C8y C    -3.6724    2.0828
            8   N5x N    -4.0828    1.3690
            9   N5x N    -3.2621    2.3207
            10  C1y C    -3.8138    0.8034
            11  C1y C    -3.6655    0.3552
            12  O1a O    -2.9138   -0.0207
            13  C8y C    -4.0828    2.3172
            14  C8x C    -4.4862    1.6103
            15  C1b C    -4.2552    0.9414
            16  O2b O    -3.9069    0.0207
            17  N5x N    -4.4862    2.0828
            18  N1a N    -4.0828    2.7862
            19  O2b O    -4.8931    0.6379
            20  P1b P    -4.4034    0.0241
            21  P1b P    -5.6414    0.6310
            22  O1c O    -4.4000    0.4897
            23  O1c O    -4.8621    0.0138
            24  O3b O    -4.4069   -0.4448
            25  O2c O    -5.6414   -0.3621
            26  O1c O    -5.6379    1.1035
            27  O3b O    -6.1103    0.6379
            28  P1b P    -5.6379   -1.3172
            29  O2b O    -5.1517   -1.3069
            30  O1c O    -5.6345   -1.8345
            31  O3b O    -6.1103   -1.3069
            32  C1b C    -4.7483   -1.0724
            33  C1d C    -4.3414   -1.3069
            34  C1c C    -3.9345   -1.0724
            35  C1a C    -4.3483   -1.7241
            36  C1a C    -4.3517   -0.8241
            37  C5a C    -3.5310   -1.3069
            38  O1a O    -3.9379   -0.6034
            39  N1b N    -3.1241   -1.0724
            40  O5a O    -3.5310   -1.7759
            41  C1b C    -2.7207   -1.3069
            42  C1b C    -2.3138   -1.0724
            43  C5a C    -1.9103   -1.3069
            44  N1b N    -1.5035   -1.0724
            45  O5a O    -1.9103   -1.7759
            46  C1b C    -1.0966   -1.3069
            47  C1b C    -0.6931   -1.0724
            48  S3a S    -0.2897   -1.3069
            49  S3a S     0.3414   -1.3069
            50  C1b C     0.7448   -1.0724
            51  C1b C     1.1517   -1.3069
            52  N1b N     1.5552   -1.0724
            53  C5a C     1.9621   -1.3069
            54  C1b C     2.3690   -1.0724
            55  O5a O     1.9621   -1.7759
            56  C1b C     2.7724   -1.3069
            57  N1b N     3.1793   -1.0724
            58  C5a C     3.5828   -1.3069
            59  C1c C     3.9897   -1.0724
            60  O5a O     3.5828   -1.7759
            61  C1d C     4.3931   -1.3069
            62  O1a O     3.9897   -0.6034
            63  C1b C     4.8000   -1.0724
            64  C1a C     4.4000   -1.7241
            65  C1a C     4.4034   -0.8241
            66  O2b O     5.2035   -1.3069
            67  P1b P     5.6897   -1.3172
            68  O2c O     5.6931   -0.3621
            69  O1c O     5.7000   -1.8690
            70  O3b O     6.1621   -1.3069
            71  P1b P     5.6931    0.6310
            72  O2b O     4.9483    0.6379
            73  O1c O     5.6897    1.1035
            74  O3b O     6.1655    0.6379
            75  C1b C     4.3069    0.9414
            76  C1y C     3.8690    0.8034
            77  C1y C     3.7207    0.3552
            78  O2x O     3.4862    1.0759
            79  C1y C     3.2414    0.3552
            80  O2b O     3.9586    0.0207
            81  C1y C     3.1000    0.7966
            82  O1a O     2.9655   -0.0207
            83  P1b P     4.4586    0.0241
            84  N4y N     2.6552    1.5759
            85  O1c O     4.4207    0.4690
            86  O1c O     4.9138    0.0138
            87  O3b O     4.4621   -0.4448
            88  C8y C     3.4724    1.5759
            89  C8x C     2.6517    2.0483
            90  C8y C     3.4724    2.0483
            91  N5x N     3.8828    1.3379
            92  N5x N     3.0621    2.2862
            93  C8y C     3.8828    2.2828
            94  C8x C     4.2897    1.5759
            95  N5x N     4.2897    2.0483
            96  N1a N     3.8828    2.7517
BOND        101
            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   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   53  55 2
            55   54  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   58  60 2
            60   59  61 1
            61   59  62 1
            62   61  63 1
            63   61  64 1
            64   61  65 1
            65   63  66 1
            66   66  67 1
            67   67  68 1
            68   67  69 1
            69   67  70 2
            70   68  71 1
            71   71  72 1
            72   71  73 1
            73   71  74 2
            74   72  75 1
            75   76  75 1 #Down
            76   76  77 1
            77   76  78 1
            78   77  79 1
            79   77  80 1 #Up
            80   78  81 1
            81   79  82 1 #Up
            82   80  83 1
            83   81  84 1 #Down
            84   83  85 1
            85   83  86 1
            86   83  87 2
            87   84  88 1
            88   84  89 1
            89   88  90 2
            90   88  91 1
            91   89  92 2
            92   90  93 1
            93   91  94 2
            94   93  95 2
            95   93  96 1
            96    7   9 1
            97   10  11 1
            98   14  17 1
            99   79  81 1
            100  90  92 1
            101  94  95 1


entry: C02018
name: --- - Cyanopyrazine - 2-Cyanopyrazine
formula: C5H3N3
kcf:
ATOM        8
            1   C8y C    16.5606  -14.2214
            2   C8x C    16.5606  -15.6285
            3   N5x N    15.3390  -13.5242
            4   C3b C    17.7630  -13.5242
            5   N5x N    15.3390  -16.3385
            6   C8x C    14.1365  -14.2214
            7   N3a N    18.9653  -12.8270
            8   C8x C    14.1365  -15.6285
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 3
            7     5   8 2
            8     6   8 1


entry: C02019
name: --- - Cyclic ketone
formula: C6H10O
kcf:
ATOM        7
            1   C5x C    17.1090  -13.8453
            2   C1x C    17.1090  -15.2509
            3   C1x C    15.8885  -13.1487
            4   O5x O    18.3101  -13.1487
            5   C1x C    15.8885  -15.9602
            6   C1x C    14.6874  -13.8453
            7   C1x C    14.6874  -15.2509
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   7 1


entry: C02020
name: --- - Cyclopentanol - Cyclopentyl alcohol
formula: C5H10O
kcf:
ATOM        6
            1   C1y C    16.5200  -14.9056
            2   C1x C    15.4410  -14.2800
            3   C1x C    17.5990  -14.2800
            4   O1a O    16.5143  -16.1509
            5   C1x C    15.4410  -13.0289
            6   C1x C    17.5990  -13.0289
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   6 1


entry: C02022
name: --- - D-Erythrulose - D-glycero-Tetrulose
formula: C4H8O4
kcf:
ATOM        8
            1   C1c C    15.7990  -15.2625
            2   C5a C    15.7990  -13.8575
            3   C1b C    15.7990  -16.6609
            4   O1a O    17.1976  -15.2625
            5   C1b C    15.7990  -12.4591
            6   O5a O    17.1976  -13.8575
            7   O1a O    17.0107  -17.3634
            8   O1a O    17.0107  -11.7566
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1


entry: C02023
name: --- - D-Galactoside
formula: C6H11O6R
kcf:
ATOM        13
            1   C1y C    15.3083  -13.1858
            2   O2x O    16.5137  -12.4935
            3   C1y C    15.3083  -14.5963
            4   C1b C    14.0965  -12.4935
            5   C1y C    17.7382  -13.1858
            6   C1y C    16.5137  -15.3078
            7   O1a O    14.0965  -15.2886
            8   O1a O    12.8914  -13.1858
            9   C1y C    17.7382  -14.5963
            10  O2a O    18.9435  -12.4870
            11  O1a O    16.5137  -16.7055
            12  O1a O    18.9498  -15.2951
            13  R   R    20.1551  -13.1793
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1


entry: C02024
name: --- - D-Mannuronate - D-Mannuronic acid
formula: C6H10O7
kcf:
ATOM        13
            1   C1y C    -0.4448    0.3966
            2   C1y C    -0.4448   -0.4310
            3   O2x O     0.2655    0.8138
            4   C6a C    -1.1621    0.7724
            5   C1y C     0.2655   -0.8414
            6   O1a O    -1.1621   -0.8414
            7   C1y C     0.9862    0.3966
            8   O6a O    -1.7931    0.2345
            9   O6a O    -1.1690    1.6345
            10  C1y C     0.9862   -0.4310
            11  O1a O     0.2655   -1.6690
            12  O1a O     1.7000    0.8138
            13  O1a O     1.7000   -0.8414
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Either
            12   10  13 1 #Up
            13    7  10 1


entry: C02026
name: --- - Deoxycytosine
formula: C4H7N3
kcf:
ATOM        7
            1   C2y C    16.5263  -13.8310
            2   C2x C    17.7270  -14.5398
            3   N2x N    15.3065  -14.5398
            4   N1a N    16.5263  -12.5786
            5   C2x C    17.7270  -15.9449
            6   C1x C    15.3065  -15.9449
            7   N1x N    16.5263  -16.6410
BOND        7
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   7 1


entry: C02028
name: --- - Dicarboxylate - Dicarboxylic acid
formula: C2H2O4(CH2)n
kcf:
ATOM        7
            1   C6a C    -0.8828   -0.0379
            2   C1b C    -0.0414    0.3862
            3   O6a O    -1.4931    0.3724
            4   O6a O    -0.8793   -0.7690
            5   C6a C     0.9379   -0.0966
            6   O6a O     0.9379   -0.8276
            7   O6a O     1.5690    0.2724
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 2


entry: C02029
formula: C10H15N5O
name:
--- 
- Dihydrozeatin
- 2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol
- N6-(4-Hydroxyisopentanyl)adenine

kcf:
ATOM        16
            1   C8y C    -0.4000   -0.7138
            2   C8y C    -0.4000   -1.5103
            3   C8y C    -1.0897   -0.3276
            4   N5x N     0.2724   -0.3241
            5   N4x N     0.9759   -1.5103
            6   N5x N    -1.0897   -1.9103
            7   N5x N    -1.7690   -0.7138
            8   N1b N    -1.0897    0.4621
            9   C8x C     0.9759   -0.7138
            10  C8x C    -1.7690   -1.5103
            11  C1b C    -0.3069    0.8034
            12  C1b C     0.0414    1.4690
            13  C1c C     0.9034    1.4517
            14  C1b C     1.2897    2.1345
            15  C1a C     1.3724    0.7828
            16  O1a O     2.0793    2.1345
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1 #Up
            15   14  16 1
            16    5   9 1
            17    7  10 1


entry: C02030
name: --- - Farnesoyl-CoA
formula: C36H58N7O17P3S
kcf:
ATOM        64
            1   N4y N    -0.6448    2.1483
            2   C1y C    -0.8690    1.2138
            3   C8y C    -1.5862    2.1483
            4   C8x C    -0.6448    2.6897
            5   O2x O    -1.3138    1.5345
            6   C1y C    -1.0310    0.7069
            7   C8y C    -1.5862    2.6897
            8   N5x N    -2.0586    1.8724
            9   N5x N    -1.1138    2.9621
            10  C1y C    -1.7517    1.2207
            11  C1y C    -1.5793    0.7069
            12  O1a O    -0.7138    0.2724
            13  C8y C    -2.0586    2.9586
            14  C8x C    -2.5241    2.1483
            15  C1b C    -2.2552    1.3793
            16  O2b O    -1.8552    0.3207
            17  N5x N    -2.5241    2.6897
            18  N1a N    -2.0586    3.4966
            19  O2b O    -2.9897    1.0310
            20  P1b P    -2.4276    0.3241
            21  P1b P    -3.8483    1.0207
            22  O1c O    -2.3862    0.8379
            23  O1c O    -2.9552    0.3138
            24  O3b O    -2.4310   -0.2138
            25  O2c O    -3.8483   -0.1172
            26  O1c O    -3.8448    1.5655
            27  O3b O    -4.3897    1.0310
            28  P1b P    -3.8448   -1.2138
            29  O2b O    -3.2862   -1.2034
            30  O1c O    -3.8552   -1.8483
            31  O3b O    -4.3862   -1.2034
            32  C1b C    -2.8207   -0.9345
            33  C1d C    -2.3552   -1.2034
            34  C1c C    -1.8897   -0.9345
            35  C1a C    -2.3448   -1.6828
            36  C1a C    -2.3655   -0.6483
            37  C5a C    -1.4241   -1.2034
            38  O1a O    -1.8897   -0.3966
            39  N1b N    -0.9586   -0.9345
            40  O5a O    -1.4241   -1.7414
            41  C1b C    -0.4931   -1.2034
            42  C1b C    -0.0276   -0.9345
            43  C5a C     0.4379   -1.2034
            44  N1b N     0.9034   -0.9345
            45  O5a O     0.4379   -1.7414
            46  C1b C     1.3690   -1.2034
            47  C1b C     1.8345   -0.9345
            48  S2a S     2.3000   -1.2069
            49  C5a C     2.7655   -0.9379
            50  C2b C     3.2310   -1.2069
            51  O5a O     2.7655   -0.4000
            52  C2c C     3.6966   -0.9379
            53  C1b C     4.1621   -1.2069
            54  C1a C     3.6966   -0.4000
            55  C1b C     4.6276   -0.9379
            56  C2b C     5.0931   -1.2069
            57  C2c C     5.5586   -0.9379
            58  C1b C     6.0241   -1.2069
            59  C1a C     5.5586   -0.4000
            60  C1b C     6.4897   -0.9379
            61  C2b C     6.9552   -1.2069
            62  C2c C     7.4207   -0.9379
            63  C1a C     7.8862   -1.2069
            64  C1a C     7.4207   -0.4000
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   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   55  56 1
            56   56  57 2
            57   57  58 1
            58   57  59 1
            59   58  60 1
            60   60  61 1
            61   61  62 2
            62   62  63 1
            63   62  64 1
            64    7   9 1
            65   10  11 1
            66   14  17 1


entry: C02033
name: --- - Gentamicin C2
formula: C20H41N5O7
comment: Component of Gentamicin C [CPD:C01918]
kcf:
ATOM        32
            1   C1y C    26.4161  -17.7255
            2   C1z C    26.4161  -16.3351
            3   C1x C    27.5979  -15.6399
            4   O2x O    28.8494  -16.3351
            5   C1y C    28.8494  -17.7255
            6   C1y C    27.5979  -18.4208
            7   O2a O    30.0312  -18.4208
            8   C1y C    31.2131  -17.7255
            9   C1y C    31.2131  -16.3351
            10  C1y C    32.4644  -15.6399
            11  C1y C    33.6463  -16.3351
            12  C1x C    33.6463  -17.7255
            13  C1y C    32.4644  -18.4208
            14  O2a O    32.4815  -14.2497
            15  O1a O    27.5809  -19.8112
            16  C1a C    25.2092  -15.6449
            17  O1a O    26.4161  -14.9448
            18  N1b N    25.2092  -18.4159
            19  C1a C    24.0289  -17.7278
            20  O1a O    30.0148  -15.6301
            21  N1a N    34.8534  -15.6449
            22  N1a N    32.4815  -19.8112
            23  C1y C    33.6812  -13.5767
            24  O2x O    34.8919  -14.2960
            25  C1y C    36.1742  -13.6161
            26  C1x C    36.1919  -12.2259
            27  C1x C    34.9811  -11.5064
            28  C1y C    33.6991  -12.1864
            29  N1a N    32.5070  -11.4779
            30  C1c C    37.3631  -14.3016
            31  N1a N    38.5352  -13.6242
            32  C1a C    37.3642  -15.9180
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   10  14 1 #Down
            16    6  15 1 #Down
            17    2  16 1 #Down
            18    2  17 1 #Up
            19    1  18 1 #Up
            20   18  19 1
            21    9  20 1 #Up
            22   11  21 1 #Up
            23   13  22 1 #Up
            24   23  14 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   28  29 1 #Down
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 1


entry: C02034
name: --- - Gibberellin A19 - Gibberellin 19
formula: C20H26O6
kcf:
ATOM        26
            1   C1z C     4.7095  -12.1201
            2   C1y C     4.7095  -11.3406
            3   C1y C     4.0301  -12.5120
            4   C1x C     5.3924  -12.5120
            5   C1x C     4.7060  -12.8900
            6   C1z C     3.3540  -11.3406
            7   C1x C     5.3855  -10.9419
            8   C1y C     3.3540  -12.1201
            9   C6a C     4.0301  -13.2852
            10  C1z C     6.0753  -12.1201
            11  C2y C     6.0719  -12.8900
            12  C1x C     2.6746  -10.9523
            13  C1x C     6.0684  -11.3337
            14  C1z C     2.6746  -12.5154
            15  C1x C     2.0055  -11.3406
            16  C1x C     2.0055  -12.1201
            17  C1a C     2.8684  -13.2611
            18  C6a C     2.2793  -13.1810
            19  O1a O     6.8409  -12.1201
            20  C4a C     3.3458  -10.4833
            21  O4a O     4.0770  -10.0513
            22  O6a O     1.5083  -13.1792
            23  O6a O     2.4792  -13.9208
            24  O6a O     3.4833  -13.8250
            25  O6a O     4.5708  -13.8250
            26  C2a C     6.6708  -13.4875
BOND        29
            1     3   8 1
            2     3   9 1 #Up
            3     4  10 1
            4     5  11 1
            5     6  12 1
            6     7  13 1
            7     8  14 1
            8    12  15 1
            9    14  16 1
            10   14  17 1
            11   14  18 1
            12    6   8 1
            13   10  11 1
            14   10  13 1
            15   15  16 1
            16   10  19 1 #Down
            17    6  20 1 #Down
            18    1   2 1
            19   20  21 2
            20    1   3 1
            21   18  22 2
            22    1   4 1
            23   18  23 1
            24    1   5 1
            25    9  24 2
            26    2   6 1
            27    9  25 1
            28    2   7 1
            29   11  26 2


entry: C02035
name: --- - Gibberellin A20 - Gibberellin 20
formula: C19H24O5
kcf:
ATOM        24
            1   C1z C     5.1683  -12.1327
            2   C1y C     5.1683  -11.3615
            3   C1y C     4.5048  -12.5204
            4   C1x C     5.8387  -12.5204
            5   C1x C     5.1649  -12.8900
            6   C1z C     3.8337  -11.3615
            7   C1x C     5.8318  -10.9712
            8   C1y C     3.8337  -12.1327
            9   C6a C     4.5014  -13.2769
            10  C1z C     6.5133  -12.1361
            11  C2y C     6.5098  -12.8900
            12  C1x C     3.1667  -10.9816
            13  O7x O     3.8303  -10.6015
            14  C1x C     6.5098  -11.3581
            15  C1z C     3.1667  -12.5238
            16  C1x C     2.5059  -11.3615
            17  C1x C     2.5059  -12.1327
            18  C2a C     7.1001  -13.4791
            19  O6a O     5.1542  -13.6541
            20  O6a O     3.8417  -13.6541
            21  C1a C     3.1626  -13.2874
            22  C7x C     2.9542  -11.6499
            23  O7x O     3.4209  -11.6499
            24  O1a O     7.2875  -12.1333
BOND        28
            1     3   8 1
            2     3   9 1 #Up
            3     4  10 1
            4     5  11 1
            5     6  12 1
            6     6  13 1 #Down
            7     7  14 1
            8     8  15 1
            9    12  16 1
            10   15  17 1
            11    6   8 1
            12   10  11 1 #Up
            13   10  14 1
            14   16  17 1
            15   11  18 2
            16    1   2 1
            17    9  19 1
            18    1   3 1
            19    9  20 2
            20    1   4 1
            21   15  21 1 #Up
            22    1   5 1 #Up
            23   15  22 1 #Down
            24   22  13 1
            25    2   6 1
            26   22  23 2
            27    2   7 1
            28   10  24 1


entry: C02037
name: --- - Glycylglycine
formula: C4H8N2O3
kcf:
ATOM        9
            1   C5a C    14.5313  -14.1588
            2   N1b N    16.3904  -14.9015
            3   C1b C    13.3739  -14.5676
            4   O5a O    14.5313  -12.9381
            5   C1b C    17.5132  -14.2336
            6   N1a N    13.3680  -16.2726
            7   C6a C    18.6014  -14.7691
            8   O6a O    18.6072  -16.3532
            9   O6a O    19.6493  -14.1414
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 2


entry: C02038
name: --- - Glycylpeptide
formula: C4H7N2O3R
kcf:
ATOM        10
            1   N1b N    16.3060  -15.0407
            2   C1c C    17.5077  -14.3259
            3   C5a C    14.4572  -14.2456
            4   C6a C    18.6725  -14.8990
            5   R   R    17.5016  -13.0193
            6   C1b C    13.2186  -14.6771
            7   O5a O    14.4572  -13.0093
            8   O6a O    18.6786  -16.5061
            9   O6a O    19.7939  -14.2210
            10  N1a N    13.2125  -16.4260
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     4   9 2
            9     6  10 1


entry: C02040
name: --- - Hydroxyindole
formula: C8H7NO
kcf:
ATOM        10
            1   C8y C    16.5372  -14.5178
            2   C8y C    16.5372  -15.8333
            3   C8y C    15.3951  -13.8720
            4   C8x C    18.8154  -14.5178
            5   C8x C    15.3951  -16.4971
            6   N4x N    17.6733  -16.4971
            7   C8x C    14.2709  -14.5178
            8   O1a O    15.3951  -12.5685
            9   C8x C    18.8154  -15.8333
            10  C8x C    14.2709  -15.8333
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6   9 1
            11    7  10 1


entry: C02041
name: --- - Eicosanoyl-CoA - Icosanoyl-CoA
formula: C41H74N7O17P3S
kcf:
ATOM        69
            1   N4y N    -0.7759    2.9552
            2   C1y C    -1.0379    1.8552
            3   C8y C    -1.8828    2.9552
            4   C8x C    -0.7724    3.5966
            5   O2x O    -1.5621    2.2345
            6   C1y C    -1.2310    1.2586
            7   C8y C    -1.8828    3.5966
            8   N5x N    -2.4379    2.6310
            9   N5x N    -1.3276    3.9207
            10  C1y C    -2.0793    1.8655
            11  C1y C    -1.8759    1.2586
            12  O1a O    -0.8552    0.7483
            13  C8y C    -2.4379    3.9138
            14  C8x C    -2.9897    2.9552
            15  C1b C    -2.6724    2.0517
            16  O2b O    -2.2000    0.8034
            17  N5x N    -2.9897    3.5966
            18  N1a N    -2.4414    4.5483
            19  O2b O    -3.5379    1.6414
            20  P1b P    -2.8759    0.8103
            21  P1b P    -4.5483    1.6276
            22  O1c O    -2.8276    1.4103
            23  O1c O    -3.4966    0.7931
            24  O3b O    -2.8793    0.1724
            25  O2c O    -4.5517    0.2862
            26  O1c O    -4.5448    2.2690
            27  O3b O    -5.1862    1.6414
            28  P1b P    -4.5448   -1.0035
            29  O2b O    -3.8862   -0.9931
            30  O1c O    -4.5586   -1.7552
            31  O3b O    -5.1828   -0.9931
            32  C1b C    -3.3414   -0.6759
            33  C1d C    -2.7897   -0.9931
            34  C1c C    -2.2414   -0.6759
            35  C1a C    -2.7793   -1.5828
            36  C1a C    -2.8034   -0.3379
            37  C5a C    -1.6931   -0.9931
            38  O1a O    -2.2414   -0.0414
            39  N1b N    -1.1448   -0.6759
            40  O5a O    -1.6931   -1.6276
            41  C1b C    -0.5966   -0.9931
            42  C1b C    -0.0448   -0.6759
            43  C5a C     0.5034   -0.9931
            44  N1b N     1.0517   -0.6759
            45  O5a O     0.5034   -1.6276
            46  C1b C     1.6000   -0.9931
            47  C1b C     2.1483   -0.6759
            48  S2a S     2.6966   -0.9931
            49  C5a C     3.2448   -0.6759
            50  C1b C     3.7931   -0.9931
            51  O5a O     3.2448   -0.0414
            52  C1b C     4.3414   -0.6759
            53  C1b C     4.8931   -0.9931
            54  C1b C     5.4414   -0.6759
            55  C1b C     5.9897   -0.9931
            56  C1b C     6.5379   -0.6759
            57  C1b C     7.0862   -0.9931
            58  C1b C     7.0897   -1.6276
            59  C1b C     6.5414   -1.9448
            60  C1b C     6.5483   -2.5759
            61  C1b C     6.0000   -2.8966
            62  C1b C     5.4483   -2.5828
            63  C1b C     4.8931   -2.8897
            64  C1b C     4.3483   -2.5655
            65  C1b C     3.7966   -2.8724
            66  C1b C     3.2517   -2.5448
            67  C1b C     2.6966   -2.8552
            68  C1b C     2.1552   -2.5276
            69  C1a C     1.6000   -2.8345
BOND        71
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   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   68  69 1
            69    7   9 1
            70   10  11 1
            71   14  17 1


entry: C02043
name: --- - Indolelactate
formula: C11H11NO3
kcf:
ATOM        15
            1   C8y C    14.3069  -14.9828
            2   C8y C    16.6376  -14.9828
            3   C8y C    14.3069  -16.3285
            4   C8x C    13.1385  -14.3159
            5   C1b C    17.5735  -14.0406
            6   C8x C    16.6376  -16.3285
            7   N4x N    15.4692  -17.0014
            8   C8x C    13.1385  -17.0076
            9   C8x C    11.9884  -14.9828
            10  C1c C    18.8643  -14.3831
            11  C8x C    11.9884  -16.3285
            12  C6a C    19.8003  -13.4474
            13  O1a O    19.2069  -15.7379
            14  O6a O    21.0848  -13.7959
            15  O6a O    19.4515  -12.1626
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15    6   7 1
            16    9  11 1


entry: C02045
name: --- - L-Erythrulose - L-glycero-Tetrulose
formula: C4H8O4
kcf:
ATOM        8
            1   C1c C    16.4972  -15.2621
            2   C5a C    16.4972  -13.8579
            3   C1b C    16.4972  -16.6595
            4   O1a O    15.0933  -15.2621
            5   C1b C    16.4972  -12.4605
            6   O5a O    17.8949  -13.8579
            7   O1a O    17.7081  -17.3616
            8   O1a O    17.7081  -11.7584
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1


entry: C02046
name: --- - L-Hyoscyamine - L-Tropine tropate - Daturine - Duboisine
formula: C17H23NO3
kcf:
ATOM        21
            1   C1x C    20.1138  -19.1608
            2   C1x C    20.4419  -17.9891
            3   C1y C    21.2855  -18.8796
            4   C1y C    21.6136  -17.7079
            5   N1y N    20.3482  -16.3956
            6   C1x C    23.1602  -18.8796
            7   C1x C    22.8790  -17.7079
            8   C1y C    24.1913  -19.4420
            9   O7a O    25.2693  -20.3325
            10  C7a C    26.4879  -20.3325
            11  C1c C    27.0972  -19.2545
            12  O7a O    27.0972  -21.4573
            13  C8y C    28.3158  -19.2545
            14  C1b C    26.4879  -18.2234
            15  O1a O    27.0972  -17.1455
            16  C8x C    29.0220  -20.4782
            17  C8x C    30.4220  -20.4785
            18  C8x C    31.1222  -19.2662
            19  C8x C    30.4161  -18.0425
            20  C8x C    29.0161  -18.0422
            21  C1a C    19.5991  -15.2114
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1 #Down
            14   14  15 1
            15    4   5 1
            16    7   8 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23    5  21 1


entry: C02047
name: --- - L-Leucyl-tRNA - L-Leucyl-tRNA(Leu)
formula: C21H32N6O11PR(C5H8O6PR)n
kcf:
ATOM        53
            1   C1c C     5.5831  -19.6324
            2   C7a C     4.9072  -19.1910
            3   C1b C     6.3072  -19.2289
            4   N1a N     5.6072  -20.4634
            5   O7a O     4.1831  -19.5944
            6   C1c C     7.0210  -19.6530
            7   O7a O     4.9042  -18.3625
            8   N4y N     5.4331  -16.7259
            9   C8y C     6.0676  -17.1639
            10  C8x C     5.7193  -15.8983
            11  C8y C     6.7986  -16.6259
            12  N5x N     6.1469  -18.0052
            13  N5x N     6.5780  -15.9018
            14  C8y C     7.5435  -16.9535
            15  C8x C     6.9331  -18.3535
            16  N5x N     7.6400  -17.8363
            17  N1a N     8.1986  -16.4639
            18  C1y C     0.8986  -14.3121
            19  C1y C     0.6469  -13.5534
            20  C1y C     1.7089  -14.3121
            21  O2b O     0.3296  -15.3500
            22  O2x O     1.2883  -13.0845
            23  C1b C     0.2607  -12.7431
            24  C1y C     1.9434  -13.5638
            25  O1a O     2.1848  -14.9534
            26  P1b P     0.3296  -16.1534
            27  O2b O    -0.5359  -12.7431
            28  R   R     2.7089  -13.3224
            29  O2b O     1.9262  -16.1603
            30  O1c O     0.3296  -16.9466
            31  O3b O    -0.4635  -16.1534
            32  P1b P    -1.8635  -12.7431
            33  C1b C     2.8227  -16.1603
            34  O2b O    -1.8635  -11.9466
            35  O1c O    -1.8635  -13.5431
            36  O3b O    -2.6600  -12.7431
            37  C1y C     3.3676  -16.9603
            38  C1y C    -1.8635  -11.1500
            39  C1y C     3.6158  -17.7190
            40  O2x O     4.0089  -16.4948
            41  C1y C    -2.1117  -10.3879
            42  C1y C    -1.0497  -11.1500
            43  C1y C     4.4331  -17.7190
            44  O1a O     3.1717  -18.4143
            45  C1y C     4.6607  -16.9707
            46  O2x O    -1.4704   -9.9276
            47  C1b C    -2.4911   -9.6276
            48  C1y C    -0.8152  -10.3983
            49  O1a O    -0.5738  -11.7914
            50  O1a O    -3.2842   -9.6276
            51  R   R    -0.0497  -10.1603
            52  C1a C     7.0107  -20.4779
            53  C1a C     7.7405  -19.2495
BOND        57
            1     2   5 2
            2     2   7 1
            3     3   6 1
            4     1   2 1
            5     1   3 1
            6     1   4 1 #Down
            7     8   9 1
            8     8  10 1
            9     9  11 2
            10    9  12 1
            11   10  13 2
            12   11  14 1
            13   12  15 2
            14   14  16 2
            15   14  17 1
            16   18  19 1
            17   18  20 1
            18   18  21 1 #Down
            19   19  22 1
            20   19  23 1 #Up
            21   20  24 1
            22   20  25 1 #Down
            23   21  26 1
            24   23  27 1
            25   24  28 1 #Up
            26   26  29 1
            27   26  30 1
            28   26  31 2
            29   27  32 1
            30   29  33 1
            31   32  34 1
            32   32  35 1
            33   32  36 2
            34   37  33 1 #Up
            35   38  34 1 #Down
            36   37  39 1
            37   37  40 1
            38   38  41 1
            39   38  42 1
            40   39  43 1
            41   39  44 1 #Down
            42   40  45 1
            43   41  46 1
            44   41  47 1 #Up
            45   42  48 1
            46   42  49 1 #Down
            47   43   7 1 #Down
            48   45   8 1 #Up
            49   47  50 1
            50   48  51 1 #Up
            51   22  24 1
            52   43  45 1
            53   46  48 1
            54   11  13 1
            55    6  52 1
            56   15  16 1
            57    6  53 1


entry: C02048
name: --- - Laminaribiose - Laminariaceae - 3-beta-D-Glucosyl-D-glucose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    17.9219  -13.8366
            2   O2a O    17.9473  -15.3850
            3   C1y C    16.7351  -13.1386
            4   C1y C    19.1274  -13.1386
            5   C1y C    16.3924  -16.0260
            6   C1y C    16.7351  -11.7742
            7   O1a O    15.5485  -13.8366
            8   C1y C    19.1274  -11.7742
            9   O1a O    20.3269  -13.8366
            10  O2x O    15.1869  -15.3278
            11  C1y C    16.3924  -17.3966
            12  O2x O    17.9219  -11.0762
            13  C1b C    15.5358  -11.0825
            14  O1a O    20.3269  -11.0762
            15  C1y C    14.0001  -16.0260
            16  C1y C    15.1869  -18.0946
            17  O1a O    17.5855  -18.0946
            18  O1a O    15.5358   -9.7056
            19  C1y C    14.0001  -17.3966
            20  C1b C    12.8008  -15.3405
            21  O1a O    15.1869  -19.4717
            22  O1a O    12.8071  -18.0946
            23  O1a O    12.7945  -13.9571
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  12 1
            24   16  19 1


entry: C02050
name: --- - Linoleoyl-CoA - (9Z,12Z)-Octadecadienoyl-CoA
formula: C39H66N7O17P3S
kcf:
ATOM        67
            1   N4y N    -0.9966    1.8897
            2   C1y C    -1.1897    1.0793
            3   C8y C    -1.8103    1.8897
            4   C8x C    -0.9966    2.3586
            5   O2x O    -1.5759    1.3586
            6   C1y C    -1.3310    0.6414
            7   C8y C    -1.8103    2.3586
            8   N5x N    -2.2207    1.6517
            9   N5x N    -1.4034    2.5966
            10  C1y C    -1.9552    1.0862
            11  C1y C    -1.8069    0.6414
            12  O1a O    -1.0586    0.2655
            13  C8y C    -2.2207    2.5897
            14  C8x C    -2.6207    1.8897
            15  C1b C    -2.3897    1.2241
            16  O2b O    -2.0448    0.3103
            17  N5x N    -2.6207    2.3586
            18  N1a N    -2.2207    3.0552
            19  O2b O    -3.0276    0.9241
            20  P1b P    -2.5414    0.3138
            21  P1b P    -3.7690    0.9138
            22  O1c O    -2.5035    0.7552
            23  O1c O    -2.9966    0.3000
            24  O3b O    -2.5448   -0.1552
            25  O2c O    -3.7690   -0.0690
            26  O1c O    -3.7655    1.3862
            27  O3b O    -4.2379    0.9241
            28  P1b P    -3.7655   -1.0172
            29  O2b O    -3.2828   -1.0103
            30  O1c O    -3.7759   -1.5690
            31  O3b O    -4.2345   -1.0103
            32  C1b C    -2.8793   -0.7759
            33  C1d C    -2.4759   -1.0103
            34  C1c C    -2.0759   -0.7759
            35  C1a C    -2.4690   -1.4414
            36  C1a C    -2.4862   -0.5276
            37  C5a C    -1.6724   -1.0103
            38  O1a O    -2.0759   -0.3138
            39  N1b N    -1.2690   -0.7759
            40  O5a O    -1.6724   -1.4759
            41  C1b C    -0.8655   -1.0103
            42  C1b C    -0.4621   -0.7759
            43  C5a C    -0.0586   -1.0103
            44  N1b N     0.3414   -0.7759
            45  O5a O    -0.0586   -1.4759
            46  C1b C     0.7448   -1.0103
            47  C1b C     1.1483   -0.7759
            48  S2a S     1.5517   -1.0069
            49  C5a C     1.9448   -0.7586
            50  C1b C     2.3552   -0.9759
            51  O5a O     1.9276   -0.2931
            52  C1b C     2.7483   -0.7276
            53  C1b C     3.1621   -0.9414
            54  C1b C     3.5552   -0.6931
            55  C1b C     3.9655   -0.9103
            56  C1b C     4.3862   -0.6448
            57  C1b C     4.7172   -0.9759
            58  C2b C     4.9448   -0.5759
            59  C2b C     5.4103   -0.5759
            60  C1b C     5.6414   -0.9793
            61  C2b C     5.8724   -0.5759
            62  C2b C     6.3379   -0.5759
            63  C1b C     6.5103   -0.9966
            64  C1b C     6.8310   -0.5759
            65  C1b C     7.2345   -0.8103
            66  C1b C     7.6379   -0.5759
            67  C1a C     8.0379   -0.8103
BOND        69
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 2
            59   59  60 1
            60   60  61 1
            61   61  62 2
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   10  11 1
            69   14  17 1


entry: C02051
name: --- - Lipoylprotein
formula: C12H18N2O4S2R2(C2H2NOR)n
kcf:
ATOM        27
            1   C1y C    -5.1207   -0.0828
            2   C1x C    -5.7276    0.2724
            3   S3x S    -5.1207   -0.7862
            4   C1b C    -4.5069    0.2655
            5   C1x C    -6.3276   -0.0828
            6   S3x S    -6.3276   -0.7862
            7   C1b C    -3.9000   -0.0862
            8   C1b C    -3.2966    0.2621
            9   C1b C    -2.6897   -0.0862
            10  C5a C    -2.0793    0.2586
            11  N1b N    -0.9897   -0.1483
            12  O5a O    -2.0759    0.9621
            13  C1c C    -0.3793    0.2000
            14  C5a C     0.2310   -0.1483
            15  R   R    -0.3793    0.9000
            16  N1b N     1.1655    0.2000
            17  O5a O     0.2310   -0.8517
            18  C1c C     2.1931   -0.1379
            19  C5a C     2.8000    0.2172
            20  R   R     2.1931   -0.8379
            21  N1b N     3.7793   -0.2655
            22  O5a O     2.8000    0.9207
            23  C1c C     4.7241    0.1034
            24  C6a C     5.3379   -0.2517
            25  R   R     4.7310    0.8069
            26  O6a O     5.9448    0.1000
            27  O6a O     5.3310   -0.9517
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     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   13  15 1 #Up
            15   14  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1 #Down
            20   19  21 1
            21   19  22 2
            22   21  23 1
            23   23  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   24  27 2
            27    5   6 1


entry: C02052
name: --- - Maltotetraose
formula: C24H42O21
kcf:
ATOM        45
            1   C1y C     0.9828    0.5138
            2   C1y C     0.9828    1.3138
            3   O2a O     0.2690    0.1000
            4   C1y C     1.6759    0.1172
            5   O2x O     1.6759    1.7172
            6   C1b C     0.2897    1.7138
            7   C1y C    -0.4448   -0.3103
            8   C1y C     2.3724    0.5138
            9   O1a O     1.6759   -0.6828
            10  C1y C     2.3724    1.3138
            11  O1a O    -0.4103    1.2828
            12  O2x O    -1.1345    0.0966
            13  C1y C    -0.4448   -1.1069
            14  O1a O     3.0690    0.1172
            15  O2a O     3.0690    1.7172
            16  C1y C    -1.8310   -0.3103
            17  C1y C    -1.1345   -1.5069
            18  O1a O     0.2483   -1.5069
            19  C1y C     3.7552    2.1172
            20  C1y C    -1.8310   -1.1069
            21  C1b C    -2.5207    0.0931
            22  O1a O    -1.1345   -2.3069
            23  C1y C     3.7552    2.9172
            24  C1y C     4.4517    1.7172
            25  O2a O    -2.7862   -1.5345
            26  O1a O    -3.2103   -0.3655
            27  O2x O     4.4517    3.3207
            28  C1b C     3.0655    3.3172
            29  C1y C     5.1448    2.1172
            30  O1a O     4.4517    0.9207
            31  C1y C    -3.5483   -1.8828
            32  C1y C     5.1448    2.9172
            33  O1a O     2.3690    2.9172
            34  O1a O     5.8345    1.7172
            35  O2x O    -4.2414   -1.4793
            36  C1y C    -3.5483   -2.6828
            37  O1a O     5.9035    3.2655
            38  C1y C    -4.9379   -1.8828
            39  C1y C    -4.2414   -3.0828
            40  O1a O    -2.8552   -3.0828
            41  C1y C    -4.9379   -2.6828
            42  C1b C    -5.6276   -1.4828
            43  O1a O    -4.2414   -3.8828
            44  O1a O    -5.6241   -3.0828
            45  O1a O    -6.3172   -1.8828
BOND        48
            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   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Either
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Down
            40   38  41 1
            41   38  42 1 #Up
            42   39  43 1 #Up
            43   41  44 1 #Down
            44   42  45 1
            45    8  10 1
            46   17  20 1
            47   29  32 1
            48   39  41 1


entry: C02055
name: --- - N-Acylglycine
formula: C3H4NO3R
kcf:
ATOM        8
            1   C6a C    17.9200  -13.1050
            2   C1b C    16.6937  -13.5321
            3   O6a O    18.9999  -13.8738
            4   O6a O    17.9200  -11.8117
            5   N1b N    16.6693  -14.8805
            6   C5a C    15.2172  -16.0031
            7   O5a O    14.0704  -15.3380
            8   R   R    15.1656  -17.6557
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 2
            7     6   8 1


entry: C02056
name: --- - Peptidyl-tRNA
formula: C14H21N2O12PR4(C5H8O6PR)n
kcf:
ATOM        46
            1   C1y C     0.2862    0.7034
            2   C1y C     0.0586    1.3966
            3   C1y C     1.0276    0.7034
            4   O2b O    -0.1621    0.0828
            5   O2x O     0.6414    1.8207
            6   C1b C    -0.6690    1.6310
            7   C1y C     1.2345    1.3862
            8   O1a O     1.4828    0.0897
            9   P1b P    -0.1655   -0.6793
            10  O2b O    -0.8310    2.6724
            11  R   R     1.9345    1.6069
            12  O2b O     0.6000   -0.6793
            13  O1c O    -0.1690   -1.4448
            14  O3b O    -0.9310   -0.6759
            15  P1b P    -1.5448    2.6690
            16  C1b C     0.7552   -1.7207
            17  O2b O    -1.5379    3.3862
            18  O1c O    -1.5483    1.9517
            19  O3b O    -2.2621    2.6724
            20  C1y C     1.4828   -1.9586
            21  C1y C    -1.1172    3.9690
            22  C1y C     1.7069   -2.6517
            23  O2x O     2.0690   -1.5379
            24  C1y C    -1.3414    4.6552
            25  C1y C    -0.3759    3.9690
            26  C1y C     2.4517   -2.6517
            27  O7a O     1.2586   -3.2690
            28  C1y C     2.6621   -1.9690
            29  O2x O    -0.7621    5.0828
            30  C1b C    -2.0276    4.8724
            31  C1y C    -0.1655    4.6483
            32  O1a O     0.0517    3.3862
            33  O1a O     2.8793   -3.2345
            34  C7a C     0.4966   -3.1897
            35  R   R     3.3897   -1.7276
            36  O1a O    -2.5621    4.3897
            37  R   R     0.5345    4.8621
            38  C1c C     0.0448   -3.8069
            39  O7a O     0.1862   -2.4897
            40  N1b N    -0.7138   -3.7276
            41  R   R     0.3586   -4.5069
            42  C5a C    -1.1655   -4.3483
            43  C1c C    -1.9241   -4.2655
            44  O5a O    -0.8552   -5.0448
            45  N1a N    -2.3759   -4.8862
            46  R   R    -2.2345   -3.5655
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #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 #Down
            40   38  41 1
            41   40  42 1
            42   42  43 1
            43   42  44 2
            44   43  45 1 #Up
            45   43  46 1
            46    5   7 1
            47   26  28 1
            48   29  31 1


entry: C02057
name: --- - Phenylalanine - alpha-Amino-beta-phenylpropionic acid
formula: C9H11NO2
kcf:
ATOM        12
            1   C8y C    25.7713  -19.2102
            2   C8x C    25.7713  -20.6151
            3   C8x C    26.9880  -21.3176
            4   C8x C    28.2047  -20.6151
            5   C8x C    28.2047  -19.2102
            6   C8x C    26.9880  -18.5078
            7   C1b C    24.5547  -18.5078
            8   C1c C    23.3550  -19.2006
            9   C6a C    22.1634  -18.5127
            10  O6a O    20.9680  -19.2031
            11  O6a O    22.1632  -17.1031
            12  N1a N    23.3549  -20.6148
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    8  12 1


entry: C02058
name: --- - Phosphoramide
formula: PNH2O3R2
kcf:
ATOM        7
            1   P1b P     0.0517    0.0000
            2   N1b N    -0.7138    0.0000
            3   O2b O     0.8207    0.0000
            4   O1c O     0.0517   -0.7621
            5   O3b O     0.0517    0.7690
            6   R   R    -1.8483    0.0000
            7   R   R     1.5828    0.0000
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1


entry: C02059
name: --- - Phylloquinone - Vitamin K1 - Phytonadione - 2-Methyl-3-phytyl-1,4-naphthoquinone
formula: C31H46O2
kcf:
ATOM        33
            1   C8y C    14.9064  -19.9180
            2   C8y C    14.9064  -18.5158
            3   C5x C    16.1382  -20.6258
            4   C8x C    13.6948  -20.6325
            5   C5x C    16.1246  -17.8012
            6   C8x C    13.6948  -17.8285
            7   C2y C    17.3634  -19.9247
            8   O5x O    16.2015  -22.0210
            9   C8x C    12.4900  -19.9180
            10  C2y C    17.3566  -18.5091
            11  O5x O    16.1246  -16.4127
            12  C8x C    12.4900  -18.5158
            13  C1b C    18.5749  -20.6258
            14  C1a C    18.5613  -17.8080
            15  C2b C    19.7864  -19.9247
            16  C2c C    20.9910  -20.6189
            17  C1b C    22.2025  -19.9180
            18  C1a C    20.9979  -22.0141
            19  C1b C    23.4140  -20.6189
            20  C1b C    24.6256  -19.9180
            21  C1c C    25.8304  -20.6121
            22  C1b C    27.0417  -19.9110
            23  C1a C    25.8371  -22.0074
            24  C1b C    28.2532  -20.6121
            25  C1b C    29.4647  -19.9110
            26  C1c C    30.6695  -20.6054
            27  C1b C    31.8811  -19.9043
            28  C1a C    30.6763  -22.0074
            29  C1b C    33.0926  -20.6054
            30  C1b C    34.3041  -19.9043
            31  C1c C    35.5087  -20.5985
            32  C1a C    36.7202  -19.9043
            33  C1a C    35.5154  -22.0007
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 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 1
            33    7  10 2
            34    9  12 1


entry: C02060
name: --- - Phytanoyl-CoA
formula: C41H74N7O17P3S
kcf:
ATOM        69
            1   N4y N    -1.1276    1.9448
            2   C1y C    -1.3207    1.1345
            3   C8y C    -1.9448    1.9448
            4   C8x C    -1.1276    2.4172
            5   O2x O    -1.7103    1.4138
            6   C1y C    -1.4621    0.6931
            7   C8y C    -1.9448    2.4172
            8   N5x N    -2.3552    1.7069
            9   N5x N    -1.5379    2.6552
            10  C1y C    -2.0897    1.1379
            11  C1y C    -1.9414    0.6931
            12  O1a O    -1.1897    0.3138
            13  C8y C    -2.3552    2.6517
            14  C8x C    -2.7621    1.9448
            15  C1b C    -2.5276    1.2759
            16  O2b O    -2.1793    0.3586
            17  N5x N    -2.7621    2.4172
            18  N1a N    -2.3586    3.1207
            19  O2b O    -3.1655    0.9759
            20  P1b P    -2.6793    0.3621
            21  P1b P    -3.9138    0.9655
            22  O1c O    -2.6414    0.8069
            23  O1c O    -3.1345    0.3483
            24  O3b O    -2.6828   -0.1103
            25  O2c O    -3.9138   -0.0241
            26  O1c O    -3.9103    1.4379
            27  O3b O    -4.3828    0.9759
            28  P1b P    -3.9103   -0.9759
            29  O2b O    -3.4241   -0.9690
            30  O1c O    -3.9207   -1.5310
            31  O3b O    -4.3793   -0.9690
            32  C1b C    -3.0207   -0.7345
            33  C1d C    -2.6138   -0.9690
            34  C1c C    -2.2103   -0.7345
            35  C1a C    -2.6103   -1.4034
            36  C1a C    -2.6241   -0.4862
            37  C5a C    -1.8069   -0.9690
            38  O1a O    -2.2103   -0.2655
            39  N1b N    -1.4000   -0.7345
            40  O5a O    -1.8069   -1.4345
            41  C1b C    -0.9966   -0.9690
            42  C1b C    -0.5897   -0.7345
            43  C5a C    -0.1862   -0.9690
            44  N1b N     0.2207   -0.7345
            45  O5a O    -0.1862   -1.4345
            46  C1b C     0.6241   -0.9690
            47  C1b C     1.0310   -0.7345
            48  S2a S     1.4138   -0.9931
            49  C5a C     1.8276   -0.7793
            50  C1b C     2.2207   -1.0310
            51  O5a O     1.8207   -0.2759
            52  C1c C     2.6276   -0.8000
            53  C1b C     3.0310   -1.0345
            54  C1a C     2.6276   -0.3345
            55  C1b C     3.4379   -0.8000
            56  C1b C     3.8414   -1.0345
            57  C1c C     4.2483   -0.8000
            58  C1b C     4.6517   -1.0345
            59  C1a C     4.2483   -0.3345
            60  C1b C     5.0586   -0.8000
            61  C1b C     5.4621   -1.0345
            62  C1c C     5.8655   -0.8000
            63  C1b C     6.2724   -1.0345
            64  C1a C     5.8655   -0.3345
            65  C1b C     6.6759   -0.8000
            66  C1b C     7.0828   -1.0345
            67  C1c C     7.4862   -0.8000
            68  C1a C     7.8931   -1.0345
            69  C1a C     7.4862   -0.3345
BOND        71
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1 #Up
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   57  59 1 #Down
            59   58  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   62  64 1 #Down
            64   63  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   67  69 1
            69    7   9 1
            70   10  11 1
            71   14  17 1


entry: C02061
name: --- - Plastoquinone
formula: C18H24O2(C5H8)n
kcf:
ATOM        25
            1   C2y C    -2.7724    0.0897
            2   C5x C    -3.4966   -0.3379
            3   C2x C    -2.7724    0.9207
            4   C1b C    -2.0586   -0.3172
            5   C2y C    -4.2103    0.0897
            6   O5x O    -3.5000   -1.1586
            7   C5x C    -3.4966    1.3345
            8   C2b C    -1.3483    0.0966
            9   C2y C    -4.2103    0.9207
            10  C1a C    -4.9276   -0.3172
            11  O5x O    -3.5000    2.1621
            12  C2c C    -0.6276   -0.3172
            13  C1a C    -4.9276    1.3345
            14  C1b C     0.0828    0.0966
            15  C1a C    -0.6241   -1.1448
            16  C1b C     0.8552   -0.3172
            17  C2b C     1.5690    0.0966
            18  C2c C     2.2793   -0.3103
            19  C1b C     3.0000    0.1000
            20  C1a C     2.2828   -1.1379
            21  C1b C     3.8172   -0.3103
            22  C2b C     4.5310    0.1034
            23  C2c C     5.2517   -0.3034
            24  C1a C     5.9621    0.1069
            25  C1a C     5.2517   -1.1310
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    8  12 2
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25    7   9 1


entry: C02064
name: --- - Prostanoic acid
formula: C20H38O2
kcf:
ATOM        22
            1   C1y C    -2.4448    0.3276
            2   C1y C    -2.4448   -0.4966
            3   C1x C    -3.2276    0.5793
            4   C1b C    -1.7414    0.7379
            5   C1x C    -3.2310   -0.7448
            6   C1b C    -1.7414   -0.9138
            7   C1x C    -3.7103   -0.0759
            8   C1b C    -1.0241    0.3276
            9   C1b C    -1.0241   -0.4966
            10  C1b C    -0.3103    0.7517
            11  C1b C    -0.3034   -0.9103
            12  C1b C     0.4103    0.3379
            13  C1b C     0.4172   -0.5000
            14  C1b C     1.1310    0.7655
            15  C1b C     1.1517   -0.9138
            16  C1b C     1.8621    0.3517
            17  C1b C     1.8724   -0.4655
            18  C6a C     2.5655    0.7655
            19  C1b C     2.6172   -0.9034
            20  O6a O     3.2759    0.3621
            21  O6a O     2.5586    1.5828
            22  C1a C     3.3448   -0.4724
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     6   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
            21   19  22 1
            22    5   7 1


entry: C02065
name: --- - Protein alanine
formula: C4H6N2O2R2
kcf:
ATOM        10
            1   C1c C     0.1414    0.2483
            2   C5a C    -0.5724    0.6586
            3   N1b N     0.1414   -0.5759
            4   C1a C     0.8586    0.6586
            5   N1b N    -1.2862    0.2483
            6   O5a O    -0.5724    1.4862
            7   C5a C     0.8586   -0.9897
            8   R   R    -2.0000    0.6586
            9   O5a O     1.5724   -0.5759
            10  R   R     0.8586   -1.8138
BOND        9
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7  10 1


entry: C02066
name: --- - Pseudotropine
formula: C8H15NO
kcf:
ATOM        10
            1   O1a O     4.5500   -9.3042
            2   C1x C     3.1996   -9.2525
            3   C1y C     2.3775   -8.6710
            4   C1y C     2.3327   -9.2525
            5   N1y N     1.8999   -8.1501
            6   C1x C     1.7952   -9.0093
            7   C1x C     1.4939   -9.6316
            8   C1a C     1.8940   -7.3383
            9   C1x C     3.1996   -8.6710
            10  C1y C     3.7544   -9.5243
BOND        11
            1     9   3 1
            2     9  10 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     4   5 1
            8     6   7 1
            9     5   8 1
            10   10   2 1
            11   10   1 1 #Up


entry: C02067
name: --- - Pseudouridine
formula: C9H12N2O6
kcf:
ATOM        17
            1   C1y C    16.6073  -16.6889
            2   C8y C    17.7166  -14.8912
            3   O2x O    15.5247  -15.9027
            4   C1y C    16.2141  -17.9287
            5   C8y C    18.8776  -14.2138
            6   C8x C    16.5796  -14.2138
            7   C1y C    14.4785  -16.6707
            8   C1y C    14.9017  -17.9287
            9   O1a O    16.9942  -18.9810
            10  N4x N    18.8776  -12.8834
            11  O5x O    20.0146  -14.8671
            12  N4x N    16.5796  -12.8834
            13  C1b C    13.2205  -16.2717
            14  O1a O    14.1337  -18.9990
            15  C8y C    17.7225  -12.2243
            16  O1a O    12.9362  -14.9895
            17  O5x O    17.7166  -11.0519
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17    7   8 1
            18   12  15 1


entry: C02072
name: --- - RNA (poly(C))
formula: C18H25N6O12P(C9H12N3O7P)n
kcf:
ATOM        57
            1   C1y C     0.5034   -0.3000
            2   O2x O    -0.0655    0.1138
            3   N4y N     0.7828    0.3552
            4   C1y C     0.3069   -0.9552
            5   C1y C    -0.6241   -0.2897
            6   C8y C     0.3759    0.9345
            7   C8x C     1.4414    0.4655
            8   C1y C    -0.4034   -0.9552
            9   O1a O     0.7448   -1.5414
            10  C1b C    -1.3207   -0.0655
            11  N5x N     0.6483    1.5552
            12  O5x O    -0.2862    0.8690
            13  C8x C     1.7138    1.0862
            14  O2b O    -0.8345   -1.5517
            15  O2b O    -1.4759    0.9310
            16  C8y C     1.3138    1.6276
            17  P1b P    -0.8379   -2.2793
            18  P1b P    -2.1621    0.9276
            19  N1a N     1.5793    2.2379
            20  O2b O    -0.1034   -2.2793
            21  O1c O    -0.8414   -3.0172
            22  O3b O    -1.5690   -2.2793
            23  O2b O    -2.1552    1.6207
            24  O1c O    -2.1621    0.2414
            25  O3b O    -2.8483    0.9310
            26  C1b C     0.0448   -3.2793
            27  C1y C    -1.7483    2.1759
            28  C1y C     0.7448   -3.5103
            29  C1y C    -1.9655    2.8345
            30  C1y C    -1.0379    2.1759
            31  O2x O     1.3069   -3.1034
            32  C1y C     0.9586   -4.1724
            33  O2x O    -1.4103    3.2379
            34  C1b C    -2.6241    3.0414
            35  C1y C    -0.8379    2.8241
            36  O1a O    -0.6310    1.6207
            37  C1y C     1.8759   -3.5172
            38  C1y C     1.6724   -4.1724
            39  O1a O     0.5276   -4.7655
            40  O1a O    -3.1345    2.5793
            41  N4y N    -0.5621    3.4793
            42  N4y N     2.1517   -2.8621
            43  O1a O     2.0862   -4.7310
            44  C8y C    -0.9690    4.0552
            45  C8x C     0.1000    3.5897
            46  C8y C     1.7448   -2.2828
            47  C8x C     2.8103   -2.7517
            48  N5x N    -0.6931    4.6793
            49  O5x O    -1.6310    3.9931
            50  C8x C     0.3724    4.2069
            51  N5x N     2.0172   -1.6621
            52  O5x O     1.0793   -2.3517
            53  C8x C     3.0828   -2.1345
            54  C8y C    -0.0310    4.7483
            55  C8y C     2.6828   -1.5897
            56  N1a N     0.2379    5.3552
            57  N1a N     2.9483   -0.9793
BOND        62
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1 #Down
            14   10  15 1
            15   11  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 2
            22   18  23 1
            23   18  24 1
            24   18  25 2
            25   20  26 1
            26   27  23 1 #Down
            27   28  26 1 #Up
            28   27  29 1
            29   27  30 1
            30   28  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1 #Up
            34   30  35 1
            35   30  36 1 #Down
            36   31  37 1
            37   32  38 1
            38   32  39 1 #Down
            39   34  40 1
            40   35  41 1 #Up
            41   37  42 1 #Up
            42   38  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   44  49 2
            49   45  50 2
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   48  54 2
            54   51  55 2
            55   54  56 1
            56   55  57 1
            57    5   8 1
            58   13  16 1
            59   33  35 1
            60   37  38 1
            61   50  54 1
            62   53  55 1


entry: C02073
name: --- - RNA(circular)
formula: C10H16O12P2R2(C5H8O6PR)n
kcf:
ATOM        39
            1   C1y C     0.3345    0.0621
            2   C1y C     0.1379    0.6448
            3   C1y C     0.9517    0.0621
            4   O2x O    -0.0414   -1.2655
            5   O2x O     0.6276    0.9966
            6   C1x C    -0.4724    0.8345
            7   C1y C     1.1276    0.6345
            8   O1a O     1.3345   -0.4517
            9   P1b P    -0.0483   -1.8966
            10  O2x O    -0.6034    1.5207
            11  R   R     1.3655    1.2103
            12  O2x O     0.6000   -1.8966
            13  O1c O    -0.0483   -2.5448
            14  O3b O    -0.6862   -1.8966
            15  P1b P    -1.2034    1.5172
            16  C1x C     0.7207   -2.5138
            17  O2x O    -1.1966    2.1655
            18  O1c O    -1.2034    0.9172
            19  O3b O    -1.8035    1.5207
            20  C1y C     1.3345   -2.7103
            21  C1y C    -0.8414    3.0897
            22  C1y C     1.5241   -3.2897
            23  O2x O     1.8276   -2.3552
            24  C1y C    -1.0310    3.6552
            25  C1y C    -0.2207    3.0897
            26  O2x O     1.1448   -3.8069
            27  C1y C     2.1448   -3.2897
            28  C1y C     2.3241   -2.7172
            29  O2x O    -0.5483    4.0103
            30  C1x C    -1.6103    3.8414
            31  C1y C    -0.0483    3.6517
            32  O1a O     0.1310    2.6034
            33  P1b P    -2.2276   -3.8103
            34  O1a O     2.5103   -3.7793
            35  R   R     2.5621   -2.1483
            36  O2x O    -2.2241    3.4448
            37  R   R     0.1931    4.2241
            38  O1c O    -2.8310   -3.8069
            39  O3b O    -2.2310   -4.4138
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 #Down
            26   22  27 1
            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
            33   27  34 1 #Down
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   33  38 1
            38   33  39 2
            39    5   7 1
            40   27  28 1
            41   29  31 1
            42   33  36 1


entry: C02074
name: --- - Raucaffricine
formula: C27H32N2O8
kcf:
ATOM        37
            1   C1y C    10.4419   -6.1721
            2   O2x O    11.0309   -6.5167
            3   C1y C    10.4449   -5.4988
            4   C1y C    11.6196   -6.1845
            5   C1y C    11.0411   -5.1591
            6   O1a O     9.8627   -5.1467
            7   C1y C    11.6267   -5.5071
            8   C1b C    12.1990   -6.5290
            9   O1a O    11.0482   -4.4818
            10  O1a O    12.2091   -5.1714
            11  O1a O    12.7176   -6.0941
            12  O2a O     9.8473   -6.5110
            13  C1z C     6.6682   -7.1073
            14  C2y C     7.0948   -7.7138
            15  C8y C     5.9570   -7.3348
            16  C1y C     6.6613   -5.3370
            17  C1x C     6.9763   -6.4375
            18  C1y C     7.7681   -7.5581
            19  N2x N     6.6579   -8.3134
            20  C8y C     5.9536   -8.0797
            21  C8x C     5.3134   -6.9585
            22  C1y C     8.7811   -5.3370
            23  O7a O     6.1986   -4.7494
            24  C1y C     7.7143   -6.3624
            25  N1y N     8.1409   -6.9689
            26  C1x C     8.3581   -7.8902
            27  C8x C     5.3134   -8.4518
            28  C8x C     4.6669   -7.3348
            29  C1y C     8.7777   -7.3010
            30  C1y C     9.1637   -6.8096
            31  C8x C     4.6669   -8.0797
            32  C2y C     9.7529   -7.1859
            33  C2b C    10.4814   -7.3478
            34  C1a C    10.7012   -8.0625
            35  C7a C     5.5573   -4.3704
            36  O7a O     5.5619   -3.6246
            37  C1a C     4.9072   -4.7414
BOND        43
            1     2   4 1
            2     3   5 1
            3     3   6 1 #Down
            4     4   7 1
            5     4   8 1 #Up
            6     5   9 1 #Up
            7     7  10 1 #Down
            8     8  11 1
            9     5   7 1
            10   13  14 1
            11   13  15 1
            12   13  16 1
            13   13  17 1 #Down
            14   14  18 1
            15   14  19 2
            16   15  20 2
            17   15  21 1
            18   16  22 1
            19   16  23 1 #Down
            20   17  24 1
            21   18  25 1
            22   18  26 1
            23   20  27 1
            24   21  28 2
            25   29  22 1 #Up
            26   25  30 1
            27   27  31 2
            28   29  32 1
            29   30  12 1 #Down
            30   32  33 2
            31   33  34 1
            32   19  20 1
            33   24  22 1 #Up
            34   24  25 1
            35   26  29 1
            36   28  31 1
            37   30  32 1
            38    1  12 1 #Up
            39   23  35 1
            40    1   2 1
            41   35  36 2
            42    1   3 1
            43   35  37 1


entry: C02075
name: --- - Retinyl ester - all-trans-Retinyl ester
formula: C21H29O2R
kcf:
ATOM        24
            1   C2y C    12.3694  -14.8286
            2   C1z C    11.1494  -14.1281
            3   C2y C    12.3694  -16.2529
            4   C2b C    13.5836  -14.1223
            5   C1x C     9.9353  -14.8286
            6   C1a C    12.0018  -12.9432
            7   C1a C    10.4431  -12.9257
            8   C1x C    11.1494  -16.9591
            9   C1a C    13.5836  -16.9417
            10  C2b C    14.7860  -14.8228
            11  C1x C     9.9353  -16.2529
            12  C2c C    16.0060  -14.1164
            13  C2b C    17.2143  -14.8111
            14  C1a C    16.0643  -12.9371
            15  C2b C    18.4167  -14.1106
            16  C2b C    19.6310  -14.8052
            17  C2c C    20.8334  -14.1164
            18  C2b C    22.0476  -14.7994
            19  C1a C    20.8334  -12.9254
            20  C1b C    23.2559  -14.1106
            21  O7a O    24.4583  -14.7878
            22  C7a C    25.6607  -14.0873
            23  O7a O    25.7133  -12.9138
            24  R   R    26.8633  -14.7761
BOND        24
            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 2
            23   22  24 1
            24    8  11 1


entry: C02076
name: --- - Sedoheptulose - altro-Heptulose - Volemulose
formula: C7H14O7
kcf:
ATOM        14
            1   C1z C     0.6172    0.4759
            2   O2x O    -0.1000    0.8862
            3   C1y C     0.6172   -0.3552
            4   C1b C     1.3345    0.8862
            5   O1a O     1.3241    0.0621
            6   C1y C    -0.8207    0.4759
            7   C1y C    -0.1000   -0.7724
            8   O1a O     1.3345   -0.7690
            9   O1a O     2.0483    0.4724
            10  C1y C    -0.8207   -0.3552
            11  C1b C    -1.5379    0.8862
            12  O1a O    -0.1000   -1.6000
            13  O1a O    -1.5379   -0.7724
            14  O1a O    -2.2517    0.4724
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1 #Down
            12   10  13 1 #Down
            13   11  14 1
            14    7  10 1


entry: C02077
name: --- - Semicarbazide - Carbamoylhydrazine - Aminourea - Hydrazinecarboxamide
formula: CH5N3O
kcf:
ATOM        5
            1   C5a C    15.5733  -14.9046
            2   N1b N    16.6779  -15.5011
            3   N1a N    14.4745  -15.5011
            4   O5a O    15.5733  -13.7113
            5   N1a N    18.4109  -14.5173
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C02078
name: --- - Spectinomycin
formula: C14H24N2O7
kcf:
ATOM        23
            1   C1y C    17.7927  -15.1327
            2   C1y C    17.7927  -13.7328
            3   C1y C    16.5773  -15.8390
            4   O2x O    19.0145  -15.8327
            5   O2x O    19.0082  -13.0201
            6   C1y C    16.5773  -13.0392
            7   C1y C    15.3809  -15.1327
            8   N1b N    16.5773  -17.2263
            9   C1z C    20.3126  -15.2090
            10  C1y C    20.2999  -13.7264
            11  C1y C    15.3809  -13.7328
            12  O1a O    16.5773  -11.7983
            13  O1a O    14.1783  -15.8200
            14  C1a C    15.3747  -17.9135
            15  C5x C    21.5472  -15.8390
            16  O1a O    20.3063  -16.6536
            17  O2x O    21.5917  -12.9947
            18  N1b N    14.1848  -13.0392
            19  C1x C    22.7817  -15.1963
            20  O5x O    21.5599  -17.1563
            21  C1y C    22.7625  -13.6946
            22  C1a C    12.9819  -13.7328
            23  C1a C    23.9526  -12.9947
BOND        25
            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     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1 #Down
            23    7  11 1
            24    9  10 1
            25   19  21 1


entry: C02079
name: --- - Staurosporine
formula: C28H26N4O3
kcf:
ATOM        35
            1   C8y C     0.3310    0.3552
            2   C8y C    -0.4966    0.3552
            3   C8y C     0.7069    1.0862
            4   N4y N     0.7379   -0.3552
            5   C8y C    -0.9448    1.0862
            6   N4y N    -0.9103   -0.3517
            7   C8y C     0.2931    1.8035
            8   C8y C     1.5069    0.9552
            9   C1z C     0.7310   -1.3000
            10  C8y C     1.6379    0.1552
            11  C8y C    -0.5345    1.8035
            12  C8y C    -1.7828    0.8828
            13  C8y C    -1.8414    0.0241
            14  C1y C    -0.6966   -1.3000
            15  C1x C     0.5448    2.5862
            16  C8x C     2.1448    1.4759
            17  O2x O     0.0207   -0.8897
            18  C1y C     0.7310   -2.1276
            19  C1a C     1.3897   -1.8000
            20  C8x C     2.4000   -0.1448
            21  C5x C    -0.7897    2.5862
            22  C8x C    -2.4897    1.3586
            23  C8x C    -2.6103   -0.3517
            24  C1x C    -0.6966   -2.1276
            25  N1x N    -0.1207    3.0724
            26  C8x C     2.9103    1.1793
            27  C1y C     0.0207   -2.5379
            28  O2a O     1.4448   -2.5379
            29  C8x C     3.0345    0.3759
            30  O5x O    -1.5759    2.8448
            31  C8x C    -3.2621    0.9862
            32  C8x C    -3.3241    0.1276
            33  N1b N     0.0207   -3.3655
            34  C1a C     2.1586   -2.1241
            35  C1a C    -0.6931   -3.7759
BOND        42
            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 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    8  16 1
            16    9  17 1
            17    9  18 1
            18    9  19 1 #Down
            19   10  20 1
            20   11  21 1
            21   12  22 1
            22   13  23 1
            23   14  24 1
            24   15  25 1
            25   16  26 2
            26   18  27 1
            27   18  28 1 #Up
            28   20  29 2
            29   21  30 2
            30   22  31 2
            31   23  32 2
            32   27  33 1 #Up
            33   28  34 1
            34   33  35 1
            35    7  11 2
            36    8  10 2
            37   12  13 2
            38   14  17 1
            39   21  25 1
            40   24  27 1
            41   26  29 1
            42   31  32 1


entry: C02080
name: --- - Stipitatonate
formula: C9H4O6
kcf:
ATOM        15
            1   C2y C    19.2617  -15.6466
            2   C2y C    17.8898  -15.9587
            3   C7x C    19.9834  -16.8560
            4   C2x C    19.8794  -14.3658
            5   C7x C    17.9094  -17.3305
            6   C2y C    16.7911  -15.0810
            7   O7x O    19.1512  -17.8962
            8   O7x O    21.3617  -16.8820
            9   C2y C    19.2617  -13.0980
            10  O7x O    16.7455  -18.1368
            11  C2x C    16.7845  -13.6571
            12  O1a O    15.5167  -15.6987
            13  C5x C    17.8898  -12.7860
            14  O1a O    20.1460  -11.9927
            15  O5x O    17.5777  -11.4075
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    6  11 2
            11    6  12 1
            12    9  13 1
            13    9  14 1
            14   13  15 2
            15    5   7 1
            16   11  13 1


entry: C02081
name: --- - Streptonigrin
formula: C25H22N4O8
kcf:
ATOM        37
            1   C8y C    24.8746  -13.8720
            2   C8y C    24.8618  -12.4739
            3   C8y C    23.6751  -14.5777
            4   C8y C    26.0867  -14.5648
            5   C8y C    23.6560  -11.7941
            6   C8x C    26.0676  -11.7684
            7   C8y C    23.6751  -15.9693
            8   N1a N    22.4567  -13.8914
            9   C8y C    26.0996  -15.9630
            10  C1a C    27.2860  -13.8592
            11  C8y C    23.6368  -10.3960
            12  O1a O    22.4567  -12.4996
            13  C8x C    26.0610  -10.3703
            14  C8y C    22.4695  -16.6684
            15  N5x N    24.8938  -16.6619
            16  C6a C    27.3117  -16.6556
            17  C8y C    24.8424   -9.6905
            18  O2a O    22.4182   -9.7162
            19  N5x N    21.2380  -15.9630
            20  C8x C    22.4823  -18.0922
            21  O6a O    27.3117  -18.0537
            22  O6a O    28.5110  -15.9501
            23  O2a O    24.8233   -8.2922
            24  C1a C    21.2189  -10.4280
            25  C8y C    20.0194  -16.6813
            26  C8x C    21.2509  -18.7977
            27  C1a C    26.0225   -7.5804
            28  C8y C    20.0194  -18.0922
            29  C5x C    18.7945  -15.9821
            30  C5x C    18.7945  -18.8042
            31  C2y C    17.5887  -16.6813
            32  O5x O    18.7881  -14.5840
            33  C2y C    17.5887  -18.0922
            34  O5x O    18.7881  -20.1958
            35  N1a N    16.3765  -15.9821
            36  O2a O    16.3765  -18.7785
            37  C1a C    15.1707  -18.0794
BOND        40
            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    7  14 1
            14    7  15 2
            15    9  16 1
            16   11  17 2
            17   11  18 1
            18   14  19 2
            19   14  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   18  24 1
            24   19  25 1
            25   20  26 2
            26   23  27 1
            27   25  28 2
            28   25  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   33  36 1
            36   36  37 1
            37    9  15 1
            38   13  17 1
            39   26  28 1
            40   31  33 2


entry: C02083
name: --- - Styrene oxide
formula: C8H8O
kcf:
ATOM        9
            1   C1y C    -0.0034    0.8586
            2   C8y C     0.0000    0.1103
            3   C1x C     0.3690    1.5103
            4   O2x O    -0.3793    1.5103
            5   C8x C    -0.6517   -0.2655
            6   C8x C     0.6586   -0.2655
            7   C8x C    -0.6517   -1.0241
            8   C8x C     0.6586   -1.0241
            9   C8x C     0.0000   -1.4069
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     3   4 1
            10    8   9 1


entry: C02084
name: --- - Tetrathionate - Tetrathionic acid
formula: H2S4O6
kcf:
ATOM        10
            1   O1d O    -0.1583   -3.1292
            2   S4a S     0.6667   -3.1292
            3   S3a S     1.4917   -3.1292
            4   S3a S     2.3167   -3.1292
            5   S4a S     3.1417   -3.1292
            6   O1d O     3.9667   -3.1292
            7   O3c O     0.6625   -2.3042
            8   O3c O     0.6625   -3.9542
            9   O3c O     3.1375   -2.3042
            10  O3c O     3.1375   -3.9542
BOND        9
            1     2   3 1
            2     5   6 1
            3     1   2 1
            4     2   7 2
            5     3   4 1
            6     2   8 2
            7     5   9 2
            8     4   5 1
            9     5  10 2


entry: C02085
name: --- - Thioglucoside
formula: C6H11O5SR
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  S2a S    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: C02086
name: --- - Thioglycolate - Mercaptoacetic acid - Mercaptoethanoic acid - Thioglycolic acid
formula: C2H4O2S
kcf:
ATOM        5
            1   C6a C    19.0388  -14.4200
            2   C1b C    17.8232  -13.7190
            3   O6a O    19.0323  -15.8219
            4   O6a O    20.2477  -13.7190
            5   S1a S    16.6144  -14.4200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C02087
name: --- - Tos-Arg-CH2Cl
formula: C13H21ClN4O2S
kcf:
ATOM        21
            1   C8y C    15.4034  -14.0432
            2   S4a S    16.0583  -15.2109
            3   C8x C    14.0008  -14.0432
            4   C8x C    16.0954  -12.8693
            5   N1b N    16.8244  -16.5083
            6   O3c O    14.7238  -15.9770
            7   O3c O    17.3433  -14.4879
            8   C8x C    13.3830  -12.8259
            9   C8x C    15.5084  -11.7221
            10  C1c C    18.3856  -17.4884
            11  C8y C    14.0689  -11.6706
            12  C1b C    19.4730  -16.6977
            13  C1b C    18.4432  -18.8168
            14  C1a C    13.4078  -10.5029
            15  C1b C    19.4791  -15.3693
            16  X   Cl   19.5594  -19.4409
            17  C1b C    20.7333  -14.9307
            18  N1b N    20.9806  -13.6331
            19  C2c C    22.3027  -13.4232
            20  N1a N    22.7784  -12.2308
            21  N2a N    23.1676  -14.4919
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9    10   5 1 #Up
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   11  14 1
            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   19  21 2
            21    9  11 1


entry: C02088
name: --- - Tos-Phe-CH2Cl - TPCK - N-Tosyl-L-phenylalanyl chloromethyl ketone
formula: C17H18ClNO3S
kcf:
ATOM        23
            1   C1c C    -1.1586    0.0414
            2   N1b N    -0.3276    0.0483
            3   C1b C    -1.5655   -0.6621
            4   C5a C    -1.5724    0.7586
            5   S4a S     0.0793    0.7690
            6   C8y C    -1.1448   -1.3759
            7   C1b C    -1.1724    1.4793
            8   O5a O    -2.4035    0.7517
            9   C8y C     0.9034    0.7759
            10  O3c O    -0.3379    1.4793
            11  O3c O     0.6690    0.1897
            12  C8x C    -0.3172   -1.3690
            13  C8x C    -1.5552   -2.1069
            14  X   Cl   -1.5931    2.2000
            15  C8x C     1.3207    0.0655
            16  C8x C     1.3069    1.4966
            17  C8x C     0.1000   -2.0828
            18  C8x C    -1.1345   -2.8103
            19  C8x C     2.1448    0.0724
            20  C8x C     2.1345    1.5035
            21  C8x C    -0.3034   -2.8069
            22  C8y C     2.5517    0.7897
            23  C1a C     3.3759    0.7966
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    5  11 2
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 2
            15    9  16 1
            16   12  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   19  22 2
            22   22  23 1
            23   18  21 2
            24   20  22 1


entry: C02089
name: --- - Tropine ester
formula: C9H14NO2R
kcf:
ATOM        13
            1   C1y C    17.6612  -13.1111
            2   N1y N    16.5221  -12.6351
            3   C1x C    19.4904  -13.1057
            4   C1x C    16.6558  -14.1166
            5   C1y C    17.6559  -14.2717
            6   C1a C    17.6773  -11.6458
            7   C1y C    20.3514  -14.8546
            8   C1x C    16.6558  -14.8600
            9   C1x C    19.3513  -14.2717
            10  O7a O    20.3407  -16.2612
            11  C7a C    19.3246  -16.8281
            12  O7a O    18.3244  -16.2398
            13  R   R    19.3139  -17.9941
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1 #Down
            10   10  11 1
            11   11  12 2
            12   11  13 1
            13    5   8 1
            14    7   9 1


entry: C02090
formula: C27H49N9O10S2
name:
--- 
- Trypanothione
- N1,N8-Bis-(gamma-L-glutamyl-L-cysteinyl-glycyl)-spermidine
- N1,N8-Bis-(glutathionyl)spermidine
- Reduced trypanothione
- TSH

kcf:
ATOM        48
            1   C1c C     4.4286  -10.6814
            2   N1b N     3.7120  -11.0931
            3   C5a C     4.4286   -9.8543
            4   C1b C     5.1445  -11.0931
            5   C5a C     2.9995  -10.6814
            6   N1b N     5.1445   -9.4426
            7   O5a O     3.7120   -9.4426
            8   S1a S     5.8578  -10.6814
            9   C1b C     2.2828  -11.0931
            10  O5a O     2.9995   -9.8543
            11  C1b C     5.8578   -9.8543
            12  S1a S     5.8578  -12.3284
            13  C1b C     1.5703  -10.6814
            14  C5a C     6.5737   -9.4426
            15  C1b C     5.1445  -11.9167
            16  C1c C     0.8536  -11.0931
            17  N1b N     7.2870   -9.8543
            18  O5a O     6.5737   -8.6155
            19  C1c C     4.4286  -12.3284
            20  C6a C     0.1376  -10.6814
            21  N1a N     0.8536  -11.9167
            22  C1b C     8.0029   -9.4426
            23  N1b N     3.7120  -11.9167
            24  C5a C     4.4286  -13.1555
            25  O6a O    -0.5714  -11.0931
            26  O6a O     0.1376   -9.8543
            27  C1b C     8.7195   -9.8543
            28  C5a C     2.9995  -12.3284
            29  N1b N     5.1445  -13.5672
            30  O5a O     3.7120  -13.5672
            31  C1b C     8.7195  -10.6814
            32  C1b C     2.9995  -13.1555
            33  O5a O     2.2828  -11.9167
            34  C1b C     5.8578  -13.1555
            35  C1b C     9.4286  -11.0931
            36  C1b C     2.2828  -13.5672
            37  C5a C     6.5737  -13.5672
            38  N1b N     9.4286  -11.9167
            39  C1c C     2.2828  -14.3977
            40  N1b N     7.2870  -13.1555
            41  O5a O     6.5737  -14.3977
            42  C1b C     8.7195  -12.3284
            43  C6a C     1.5703  -14.8095
            44  N1a N     2.9995  -14.8095
            45  C1b C     8.0029  -13.5672
            46  C1b C     8.7195  -13.1555
            47  O6a O     0.8536  -14.3977
            48  O6a O     1.5703  -15.6331
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  13 1
            12   11  14 1
            13   12  15 1
            14   13  16 1
            15   14  17 1
            16   14  18 2
            17   15  19 1
            18   16  20 1
            19   16  21 1 #Down
            20   17  22 1
            21   19  23 1 #Up
            22   19  24 1
            23   20  25 1
            24   20  26 2
            25   22  27 1
            26   23  28 1
            27   24  29 1
            28   24  30 2
            29   27  31 1
            30   28  32 1
            31   28  33 2
            32   29  34 1
            33   31  35 1
            34   32  36 1
            35   34  37 1
            36   35  38 1
            37   36  39 1
            38   37  40 1
            39   37  41 2
            40   38  42 1
            41   39  43 1
            42   39  44 1 #Down
            43   40  45 1
            44   42  46 1
            45   43  47 1
            46   43  48 2
            47   45  46 1


entry: C02091
name: --- - Ureidoglycine
formula: C3H7N3O3
kcf:
ATOM        9
            1   C1c C    -0.5621   -0.3241
            2   N1b N     0.1586   -0.7379
            3   C6a C    -0.5621    0.5069
            4   N1a N    -1.2759   -0.7379
            5   C5a C     0.8793   -0.3241
            6   O6a O     0.1586    0.9241
            7   O6a O    -1.2759    0.9241
            8   N1a N     1.5966   -0.7379
            9   O5a O     0.8793    0.5069
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2


entry: C02092
name: --- - Xaa-ornithine
formula: C7H14N3O3R
kcf:
ATOM        14
            1   C1c C    19.5301  -13.4939
            2   N1b N    19.5736  -14.8958
            3   C1b C    18.4135  -12.7371
            4   C6a C    20.7893  -13.0474
            5   C5a C    18.2647  -15.7706
            6   C1b C    17.1418  -13.1900
            7   O6a O    21.8935  -13.8227
            8   O6a O    20.7893  -11.7073
            9   C1c C    18.2832  -17.1105
            10  O5a O    17.1481  -14.7843
            11  C1b C    16.2920  -12.1540
            12  N1a N    19.5736  -17.9170
            13  R   R    17.0302  -17.8858
            14  N1a N    14.9769  -12.3773
BOND        13
            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 #Up
            12    9  13 1
            13   11  14 1


entry: C02094
name: --- - beta-Carotene
formula: C40H56
kcf:
ATOM        40
            1   C2y C    20.7074  -18.6162
            2   C1z C    20.7074  -20.0154
            3   C2y C    19.4947  -17.9166
            4   C2b C    21.9122  -17.9166
            5   C1x C    19.4947  -20.7304
            6   C1x C    18.2900  -18.6162
            7   C1a C    19.4871  -16.5330
            8   C2b C    23.1169  -18.6084
            9   C1x C    18.2900  -20.0154
            10  C2c C    24.3140  -17.9088
            11  C2b C    25.5189  -18.6006
            12  C1a C    24.3140  -16.5253
            13  C2b C    26.7159  -17.9010
            14  C2b C    27.9207  -18.5928
            15  C1a C    21.9353  -20.7165
            16  C1a C    20.7074  -21.4066
            17  C2b C    29.1614  -17.8729
            18  C2c C    30.3655  -18.5644
            19  C2b C    31.5808  -17.8589
            20  C2b C    32.7968  -18.5572
            21  C2y C    34.0059  -17.8554
            22  C1a C    30.3689  -19.9946
            23  C1z C    34.0059  -16.4489
            24  C2y C    35.2240  -18.5587
            25  C1x C    36.4421  -17.8554
            26  C1x C    36.4421  -16.4489
            27  C1x C    35.2240  -15.7456
            28  C1a C    35.2240  -19.9732
            29  C1a C    32.8158  -15.7615
            30  C1a C    34.0059  -15.0424
            31  C2b C    21.9122  -17.9166
            32  C2b C    23.1169  -18.6084
            33  C2c C    24.3140  -17.9088
            34  C2b C    25.5189  -18.6006
            35  C1a C    24.3140  -16.5253
            36  C2b C    29.1614  -17.8729
            37  C2c C    30.3655  -18.5644
            38  C2b C    31.5808  -17.8589
            39  C2b C    32.7968  -18.5572
            40  C1a C    30.3689  -19.9946
BOND        41
            1     1   2 1
            2     1   3 2
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     5   9 1
            7     6   9 1
            8     2  15 1
            9     2  16 1
            10   13  14 2
            11   21  23 1
            12   21  24 2
            13   24  25 1
            14   25  26 1
            15   26  27 1
            16   23  27 1
            17   24  28 1
            18   23  29 1
            19   23  30 1
            20    1   4 1
            21    4   8 2
            22    8  10 1
            23   10  11 2
            24   10  12 1
            25   11  31 1
            26   31  32 2
            27   32  33 1
            28   33  34 2
            29   33  35 1
            30   34  13 1
            31   14  17 1
            32   17  18 2
            33   18  19 1
            34   19  20 2
            35   18  22 1
            36   20  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   37  40 1
            41   39  21 1


entry: C02095
name: --- - beta-D-Fucose
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C    18.4037  -15.4939
            2   C1y C    17.1890  -14.7933
            3   C1y C    19.6245  -14.7933
            4   O1a O    18.4037  -16.8884
            5   C1y C    17.1890  -13.3990
            6   O1a O    15.9937  -15.4939
            7   C1y C    19.6245  -13.3990
            8   O1a O    20.8326  -15.4939
            9   O2x O    18.4037  -12.6985
            10  C1a C    15.9808  -12.6985
            11  O1a O    20.8584  -12.6985
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    7   9 1


entry: C02096
name: --- - beta-D-Xylose
formula: C5H10O5
kcf:
ATOM        10
            1   C1y C    18.4458  -15.4736
            2   C1y C    19.6608  -14.7665
            3   C1y C    17.2306  -14.7665
            4   O1a O    18.4458  -16.8687
            5   C1y C    19.6608  -13.3714
            6   O1a O    20.8758  -15.4736
            7   C1x C    17.2306  -13.3714
            8   O1a O    16.0350  -15.4736
            9   O2x O    18.4458  -12.6706
            10  O1a O    20.8758  -12.6706
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7   9 1


entry: C02097
name: --- - dTDP-galactose - dTDP-D-galactose
formula: C16H26N2O16P2
kcf:
ATOM        36
            1   C1y C     3.2379   -0.0207
            2   N4y N     3.6310    1.0931
            3   O2x O     2.6241    0.4138
            4   C1x C     3.0035   -0.7414
            5   C8y C     2.9828    1.4759
            6   C8x C     4.2897    1.4759
            7   C1y C     2.0241   -0.0207
            8   C1y C     2.2517   -0.7414
            9   N4x N     2.9828    2.2345
            10  O5x O     2.3310    1.1035
            11  C8y C     4.2897    2.2345
            12  C1b C     1.3103    0.2138
            13  O1a O     1.8069   -1.3448
            14  C8y C     3.6345    2.6103
            15  C1a C     4.9379    2.6103
            16  O2b O     0.7517   -0.2862
            17  O5x O     3.6310    3.3586
            18  P1b P     0.0000   -0.2862
            19  O2c O    -0.7483   -0.2862
            20  O1c O     0.0000    0.4655
            21  O3b O     0.0000   -1.0345
            22  P1b P    -1.5000   -0.2862
            23  O2b O    -2.2483   -0.2862
            24  O1c O    -1.5000    0.4655
            25  O3b O    -1.5000   -1.0345
            26  C1y C    -2.9000   -0.6621
            27  O2x O    -3.5552   -0.2862
            28  C1y C    -2.9000   -1.4103
            29  C1y C    -4.2034   -0.6621
            30  C1y C    -3.5552   -1.7862
            31  O1a O    -2.2483   -1.7862
            32  C1y C    -4.2034   -1.4103
            33  C1b C    -4.8448   -0.2862
            34  O1a O    -3.5552   -2.5379
            35  O1a O    -4.8448   -1.7862
            36  O1a O    -5.4207   -0.7724
BOND        38
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Up
            35   33  36 1
            36    7   8 1
            37   11  14 1
            38   30  32 1


entry: C02099
name: --- - (2S)-Flavanone
formula: C15H12O2
kcf:
ATOM        17
            1   C8y C    14.5935  -15.5987
            2   C8y C    14.5935  -14.7734
            3   C5x C    15.3105  -16.0148
            4   C8x C    13.8766  -16.0044
            5   O2x O    15.3139  -14.3573
            6   C8x C    13.8766  -14.3497
            7   C1x C    16.0516  -15.6719
            8   O5x O    15.3029  -16.8332
            9   C8x C    13.1699  -15.5987
            10  C1y C    16.0378  -14.7699
            11  C8x C    13.1699  -14.7734
            12  C8y C    16.7402  -14.3642
            13  C8x C    16.7436  -13.5458
            14  C8x C    17.4434  -14.7699
            15  C8x C    17.4503  -13.1366
            16  C8x C    18.1534  -14.3677
            17  C8x C    18.1569  -13.5492
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11   10  12 1 #Down
            12   12  13 1
            13   12  14 2
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17    7  10 1
            18    9  11 1
            19   16  17 2


entry: C02103
name: --- - (S)-2-Haloacid
formula: C2H2O2XR
kcf:
ATOM        6
            1   C6a C    19.0146  -15.1174
            2   C1c C    17.8054  -14.4226
            3   O6a O    19.0146  -16.5197
            4   O6a O    20.2306  -14.4226
            5   Z   X    17.8054  -13.0203
            6   R   R    16.5894  -15.1174
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Down
            5     2   6 1


entry: C02104
name: --- - (S)-Mevalonate - (S)-Mevalonic acid - (S)-3,5-Dihydroxy-3-methylvaleric acid
formula: C6H12O4
kcf:
ATOM        10
            1   C1b C    16.9267  -14.9298
            2   C1d C    17.8856  -13.9584
            3   C6a C    16.9205  -16.2898
            4   C1b C    18.8444  -14.9173
            5   C1a C    18.8444  -12.9934
            6   O1a O    16.7575  -12.6862
            7   O6a O    15.7361  -16.9666
            8   O6a O    18.1749  -17.0430
            9   C1b C    20.1604  -14.5664
            10  O1a O    21.1256  -15.5314
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     9  10 1


entry: C02105
name: --- - (S)-Reticuline
formula: C19H23NO4
kcf:
ATOM        24
            1   C8y C     0.5517   -0.7862
            2   C1y C     1.2828   -0.3759
            3   C8y C     0.5310   -1.6172
            4   C8x C    -0.1655   -0.3552
            5   C1b C     1.2931    0.4483
            6   N1y N     2.0000   -0.8069
            7   C8x C    -0.2000   -2.0276
            8   C1x C     1.2552   -2.0483
            9   C8y C    -0.8897   -0.7586
            10  C8y C     0.5862    0.8759
            11  C1x C     1.9897   -1.6517
            12  C1a C     2.7207   -0.4034
            13  C8y C    -0.9034   -1.5897
            14  O1a O    -1.5931   -0.3310
            15  C8x C     0.5966    1.7035
            16  C8x C    -0.1310    0.4759
            17  O2a O    -1.6276   -1.9862
            18  C8y C    -0.1103    2.1276
            19  C8x C    -0.8448    0.8931
            20  C1a C    -2.3310   -1.5586
            21  C8y C    -0.8310    1.7207
            22  O1a O    -0.0966    2.9517
            23  O2a O    -1.5414    2.1379
            24  C1a C    -1.5345    2.9621
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   21  23 1
            23   23  24 1
            24    8  11 1
            25    9  13 1
            26   19  21 2


entry: C02106
formula: C19H21NO4
name:
--- 
- (S)-Scoulerine
- (13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H- dibenzo[a,g]quinolizine-2,9-diol

kcf:
ATOM        24
            1   C1y C    -0.1138   -0.2138
            2   C8y C    -0.8310   -0.6241
            3   N1y N     0.6069   -0.6172
            4   C1x C    -0.1207    0.6103
            5   C8y C    -0.8276   -1.4517
            6   C8x C    -1.5414   -0.2103
            7   C1x C     1.3172   -0.2000
            8   C1x C     0.6103   -1.4483
            9   C8y C     0.5931    1.0310
            10  C1x C    -0.1069   -1.8655
            11  C8x C    -1.5414   -1.8690
            12  C8y C    -2.2621   -0.6241
            13  C8y C     1.3103    0.6241
            14  C8x C     0.5862    1.8552
            15  C8y C    -2.2621   -1.4517
            16  O1a O    -2.9759   -0.2103
            17  C8y C     2.0207    1.0448
            18  C8x C     1.2931    2.2690
            19  O2a O    -2.9759   -1.8690
            20  C8y C     2.0103    1.8690
            21  O1a O     2.7379    0.6379
            22  C1a C    -3.6966   -1.4552
            23  O2a O     2.7207    2.2862
            24  C1a C     3.4448    1.8828
BOND        27
            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 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 2
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24    8  10 1
            25    9  13 2
            26   12  15 2
            27   18  20 1


entry: C02107
formula: C4H6O6
name:
--- 
- (S,S)-Tartaric acid
- (S,S)-Tartrate
- D-Tartrate
- D-Tartaric acid
- (2S,3S)-Tartaric acid
- (-)-Tartaric acid

kcf:
ATOM        10
            1   C1c C     4.7039  -12.3069
            2   C1c C     5.4211  -11.8931
            3   C6a C     3.9859  -11.8931
            4   O1a O     4.7039  -13.1352
            5   C6a C     6.1391  -12.3069
            6   O1a O     5.4211  -11.0648
            7   O6a O     3.2680  -12.3069
            8   O6a O     3.9859  -11.0648
            9   O6a O     6.8570  -11.8931
            10  O6a O     6.1391  -13.1352
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2


entry: C02108
name: --- - 1,2-Campholide
formula: C10H16O2
kcf:
ATOM        12
            1   C1z C    14.1463   -5.3272
            2   C1z C    14.5756   -4.6857
            3   C7x C    13.1629   -6.1815
            4   C1x C    15.0862   -5.4898
            5   C1a C    13.9030   -4.7360
            6   C1y C    14.5756   -6.0508
            7   C1a C    14.3047   -4.1170
            8   C1a C    15.0318   -4.3879
            9   C1x C    13.7672   -6.6427
            10  C1x C    15.5424   -6.3216
            11  O7x O    13.5625   -5.5375
            12  O7x O    12.4227   -6.3102
BOND        13
            1     1   4 1
            2     1   5 1
            3     2   6 1
            4     2   7 1
            5     2   8 1
            6     3   9 1
            7     4  10 1
            8     6   9 1
            9     6  10 1
            10    1  11 1
            11    3  11 1
            12    1   2 1
            13    3  12 2


entry: C02110
name: --- - 11-cis-Retinal - 11-cis-Vitamin A aldehyde - 11-cis-Retinene
formula: C20H28O
kcf:
ATOM        21
            1   C2y C    15.3864  -13.7519
            2   C1z C    14.1582  -13.0575
            3   C2y C    15.3864  -15.1666
            4   C2b C    16.5954  -13.0509
            5   C1x C    12.9492  -13.7519
            6   C1a C    12.9363  -12.3565
            7   C1a C    15.3541  -12.3501
            8   C1x C    14.1582  -15.8805
            9   C1a C    16.5954  -15.8676
            10  C2b C    17.8042  -13.7456
            11  C1x C    12.9492  -15.1666
            12  C2c C    19.0132  -13.0446
            13  C2b C    20.2285  -13.7391
            14  C1a C    19.0518  -11.6814
            15  C2b C    21.4375  -13.0382
            16  C2b C    22.6529  -13.7327
            17  C2c C    22.6529  -15.1346
            18  C2b C    21.4440  -15.8356
            19  C1a C    23.8684  -15.8290
            20  C4a C    21.4504  -17.2309
            21  O4a O    20.2414  -17.9382
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21    8  11 1


entry: C02111
name: --- - 2,4-Dioxo acid
formula: C4H2O4(R1)(R2)
kcf:
ATOM        10
            1   C5a C    22.7225  -15.8250
            2   C1c C    21.5175  -16.5210
            3   C6a C    23.9392  -16.5210
            4   O5a O    22.7225  -14.4211
            5   C5a C    20.3066  -15.8250
            6   Z   R#   21.5175  -17.9189
            7   O6a O    23.9334  -17.9189
            8   O6a O    25.1500  -15.8190
            9   O5a O    20.3066  -14.4211
            10  Z   R#   18.9441  -16.6610
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 2
            9     5  10 1


entry: C02112
name: --- - 2-Acylglycerol - 2-Glyceride - 2-Monoacylglycerol
formula: C4H7O4R
kcf:
ATOM        9
            1   C1c C     0.4897   -0.0931
            2   O7a O    -0.3655   -0.0897
            3   C1b C     0.4862    0.7690
            4   C1b C     0.4862   -0.9517
            5   C7a C    -0.9759   -0.0931
            6   O1a O     1.3448    0.7690
            7   O1a O     1.3448   -0.9517
            8   O7a O    -0.9724    0.7414
            9   R   R    -1.8414   -0.0931
BOND        8
            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


entry: C02115
name: --- - 2-Methylserine
formula: C4H9NO3
kcf:
ATOM        8
            1   C1d C    18.4294  -15.1446
            2   C6a C    19.6361  -14.4523
            3   C1b C    17.2353  -14.4523
            4   C1a C    18.1562  -13.6520
            5   N1a N    18.4294  -16.5291
            6   O6a O    20.8300  -15.1446
            7   O6a O    19.6361  -13.0805
            8   O1a O    16.0477  -15.1446
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1


entry: C02116
name: --- - 2-Nitropropane
formula: C3H7NO2
kcf:
ATOM        6
            1   C1c C    18.3162  -15.5343
            2   N2b N    18.3162  -14.2466 #+
            3   C1a C    17.1946  -16.1812
            4   C1a C    19.4320  -16.1812
            5   O3a O    17.0463  -13.3054
            6   O0  O    19.7346  -13.3113 #-
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1


entry: C02117
name: --- - 2-Oxophytanate
formula: C20H38O3
kcf:
ATOM        23
            1   C1c C    24.5078  -14.5212
            2   C5a C    25.7289  -15.2060
            3   C1b C    23.2932  -15.2189
            4   C1a C    24.5078  -13.1828
            5   C6a C    26.9113  -14.4502
            6   O5a O    25.7796  -16.4917
            7   C1b C    22.0785  -14.5212
            8   O6a O    28.1582  -15.0962
            9   O6a O    26.8671  -13.0794
            10  C1b C    20.8575  -15.2189
            11  C1c C    19.6431  -14.5212
            12  C1b C    18.4284  -15.2189
            13  C1a C    19.6431  -13.1828
            14  C1b C    17.2074  -14.5212
            15  C1b C    15.9928  -15.2189
            16  C1c C    14.7781  -14.5212
            17  C1b C    13.5571  -15.2189
            18  C1a C    14.7781  -13.1828
            19  C1b C    12.3424  -14.5212
            20  C1b C    11.1278  -15.2189
            21  C1c C     9.9068  -14.5212
            22  C1a C     8.6921  -15.2189
            23  C1a C     9.9068  -13.1828
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1


entry: C02118
name: --- - 3,5-Dioxo acid
formula: C5H3O4R3
kcf:
ATOM        12
            1   C5a C     0.0241   -0.1414
            2   C1c C     0.7138    0.2586
            3   C1c C    -0.6655    0.2586
            4   O5a O     0.0241   -0.9414
            5   C6a C     1.4103   -0.1414
            6   R   R     0.7138    1.0552
            7   C5a C    -1.3586   -0.1414
            8   R   R    -0.6655    1.0552
            9   O6a O     1.4069   -0.9414
            10  O6a O     2.1000    0.2621
            11  O5a O    -1.3586   -0.9414
            12  R   R    -2.3517    0.3552
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     3   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 2
            11    7  12 1


entry: C02119
name: --- - 3-Acylpyruvate
formula: C4H3O4R
kcf:
ATOM        9
            1   C5a C    19.0205  -14.4055
            2   C1b C    17.8110  -15.1068
            3   C6a C    20.2298  -15.1068
            4   O5a O    19.0205  -13.0731
            5   C5a C    16.5951  -14.4055
            6   O6a O    20.2298  -16.5029
            7   O6a O    21.4393  -14.3992
            8   O5a O    16.5951  -13.0731
            9   R   R    15.3856  -15.1068
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 2
            8     5   9 1


entry: C02122
name: --- - 3-Oxohexanoic acid - 3-Oxohexanoate
formula: C6H10O3
kcf:
ATOM        9
            1   C1b C    19.6353  -15.8210
            2   C5a C    18.4200  -15.1200
            3   C6a C    20.8443  -15.1200
            4   C1b C    17.2109  -15.8210
            5   O5a O    18.4200  -13.7181
            6   O6a O    22.0534  -15.8210
            7   O6a O    20.8443  -13.7181
            8   C1b C    15.9956  -15.1200
            9   C1a C    14.7866  -15.8210
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     8   9 1


entry: C02123
name: --- - 3-Propylmalate
formula: C7H12O5
kcf:
ATOM        12
            1   C1c C    19.0627  -14.0361
            2   C1c C    17.8519  -13.3341
            3   C1b C    19.0627  -15.4337
            4   C6a C    20.2734  -13.3341
            5   C6a C    16.6348  -14.0361
            6   O1a O    17.8519  -11.9367
            7   C1b C    20.2734  -16.1356
            8   O6a O    21.4842  -14.0361
            9   O6a O    20.2734  -11.9367
            10  O6a O    15.4240  -13.3277
            11  O6a O    16.6411  -15.4337
            12  C1a C    20.2734  -17.5397
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1


entry: C02124
name: --- - 4-Chlorophenol - p-Chlorophenol - Parachlorophenol
formula: C6H5ClO
kcf:
ATOM        8
            1   C8y C    25.0600  -18.6895
            2   C8x C    23.8515  -19.3801
            3   C8x C    26.2750  -19.3801
            4   O1a O    25.0537  -17.2956
            5   C8x C    23.8515  -20.7871
            6   C8x C    26.2750  -20.7871
            7   C8y C    25.0600  -21.5033
            8   X   Cl   25.0537  -22.8907
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     7   8 1
            8     6   7 1


entry: C02125
name: --- - 4-Nitroanilide
formula: C7H5N2O3R
kcf:
ATOM        13
            1   C8y C    18.1546  -13.8998
            2   C8x C    17.0009  -14.5689
            3   C8x C    19.3270  -14.5689
            4   N1b N    18.1486  -12.5619
            5   C8x C    17.0009  -15.9128
            6   C8x C    19.3270  -15.9128
            7   C5a C    19.3085  -11.8928
            8   C8y C    18.1546  -16.6002
            9   O5a O    19.3331  -10.6838
            10  R   R    20.4624  -12.5556
            11  N2b N    18.1486  -17.9321 #+
            12  O3a O    19.4865  -18.9866
            13  O0  O    16.8133  -18.9374 #-
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     7  10 1
            10    8  11 1
            11   11  12 2
            12   11  13 1
            13    6   8 1


entry: C02126
name: --- - 4-Nitroaniline - p-Nitroaniline - 4-Nitrobenzeneamine
formula: C6H6N2O2
kcf:
ATOM        10
            1   C8y C    18.4100  -15.8310
            2   N2b N    18.4037  -17.2208 #+
            3   C8x C    17.2058  -15.1200
            4   C8x C    19.6333  -15.1200
            5   O3a O    19.6014  -18.2119
            6   O0  O    17.1995  -18.2054 #-
            7   C8x C    17.2058  -13.7109
            8   C8x C    19.6333  -13.7109
            9   C8y C    18.4100  -13.0127
            10  N1a N    18.4037  -11.6227
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10    8   9 1


entry: C02127
name: --- - 4-Oxobutanoate
formula: C4H6O3
kcf:
ATOM        7
            1   C1b C    19.0308  -15.8385
            2   C6a C    20.2394  -15.1379
            3   C1b C    17.8156  -15.1379
            4   O6a O    21.4481  -15.8385
            5   O6a O    20.2394  -13.7427
            6   C4a C    16.6454  -15.9029
            7   O4a O    15.4111  -15.2214
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 2


entry: C02128
name: --- - 5'-Phospho-DNA
formula: C10H18O11P2R2(C5H8O5PR)n
kcf:
ATOM        37
            1   P1b P    -1.4586    1.4345
            2   O2b O    -1.4517    2.2414
            3   O2b O    -0.6552    1.4379
            4   O1c O    -1.4621    0.6276
            5   O3b O    -2.2655    1.4379
            6   C1y C    -0.9793    2.8966
            7   C1b C    -0.4759    0.2690
            8   C1y C    -1.2310    3.6655
            9   C1x C    -0.1448    2.8966
            10  C1y C     0.3448    0.0034
            11  C1b C    -2.0000    3.9103
            12  O2x O    -0.5759    4.1414
            13  C1y C     0.0931    3.6552
            14  C1y C     0.6000   -0.7759
            15  O2x O     1.0000    0.4793
            16  O2b O    -2.6034    3.3655
            17  R   R     0.8828    3.8966
            18  O2b O     0.0966   -1.4759
            19  C1x C     1.4345   -0.7759
            20  C1y C     1.6690   -0.0103
            21  P1b P    -3.4276    3.3690
            22  P1b P     0.0931   -2.3345
            23  R   R     2.4586    0.2414
            24  O1c O    -3.4310    2.5448
            25  O1c O    -3.4310    4.1966
            26  O3b O    -4.2517    3.3759
            27  O2b O     0.9552   -2.3345
            28  O1c O     0.0897   -3.1966
            29  O3b O    -0.7655   -2.3310
            30  C1b C     1.1276   -3.5034
            31  C1y C     1.9483   -3.7724
            32  C1y C     2.2000   -4.5517
            33  O2x O     2.6069   -3.2966
            34  C1x C     3.0379   -4.5517
            35  O1a O     1.6931   -5.2448
            36  C1y C     3.2724   -3.7828
            37  R   R     4.0931   -3.5103
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9    10   7 1 #Up
            10    8  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1 #Up
            17   14  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 1
            28   22  29 2
            29   27  30 1
            30   31  30 1 #Up
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1 #Down
            35   33  36 1
            36   36  37 1 #Up
            37   12  13 1
            38   19  20 1
            39   34  36 1


entry: C02129
name: --- - 5-Oxohexanoic acid - 5-Oxohexanoate - 4-Acetylbutyric acid
formula: C6H10O3
kcf:
ATOM        9
            1   C5a C    15.9856  -15.1200
            2   C1b C    17.2010  -15.8210
            3   C1a C    14.7766  -15.8210
            4   O5a O    15.9856  -13.7181
            5   C1b C    18.4100  -15.1200
            6   C1b C    19.6190  -15.8210
            7   C6a C    20.8344  -15.1200
            8   O6a O    22.0434  -15.8210
            9   O6a O    20.8344  -13.7181
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2


entry: C02130
name: --- - Acetyl-maltose
formula: C14H24O12
kcf:
ATOM        26
            1   C1y C    19.0339  -13.3767
            2   C1y C    19.0339  -11.9835
            3   O2a O    17.7563  -14.1406
            4   C1y C    20.2474  -14.0828
            5   O2x O    20.2474  -11.2902
            6   C1b C    17.8399  -11.2902
            7   C1y C    16.5367  -14.8404
            8   C1y C    21.4671  -13.3767
            9   O1a O    20.2474  -15.4760
            10  C1y C    21.4671  -11.9835
            11  O1a O    16.7742  -12.1890
            12  O2x O    15.3232  -14.1406
            13  C1y C    16.5367  -16.2336
            14  O1a O    22.6741  -14.0828
            15  O7a O    22.6741  -11.2902
            16  C1y C    14.1098  -14.8404
            17  C1y C    15.3232  -16.9333
            18  O1a O    17.7500  -16.9269
            19  C7a C    24.0274  -11.9900
            20  C1y C    14.1098  -16.2336
            21  C1b C    12.9157  -14.1406
            22  O1a O    15.3232  -18.3329
            23  C1a C    25.2344  -11.2902
            24  O7a O    24.0211  -13.3130
            25  O1a O    12.9157  -16.9333
            26  O1a O    11.8436  -15.0458
BOND        27
            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   19  23 1
            23   19  24 2
            24   20  25 1 #Down
            25   21  26 1
            26    8  10 1
            27   17  20 1


entry: C02131
name: --- - Acetylagmatine
formula: C7H16N4O
kcf:
ATOM        12
            1   C5a C    14.0825  -14.4877
            2   N1b N    15.2568  -15.2384
            3   C1a C    12.9019  -15.1684
            4   O5a O    14.0825  -13.1258
            5   C1b C    16.8558  -14.3702
            6   C1b C    18.0302  -15.0448
            7   C1b C    19.2108  -14.3702
            8   C1b C    20.3851  -15.0448
            9   N1b N    21.5595  -14.3702
            10  C2c C    22.8101  -15.0448
            11  N1a N    23.9844  -14.3702
            12  N2a N    22.8101  -16.4065
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2


entry: C02132
name: --- - Acetylpyruvate
formula: C5H6O4
kcf:
ATOM        9
            1   C5a C    19.0206  -14.4055
            2   C1b C    17.8043  -15.1070
            3   C6a C    20.2303  -15.1070
            4   O5a O    19.0206  -13.0727
            5   C5a C    16.5946  -14.4055
            6   O6a O    20.2303  -16.5734
            7   O6a O    21.4401  -14.4055
            8   C1a C    15.3847  -15.1070
            9   O5a O    16.5946  -13.0727
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: C02133
name: --- - Acyl phosphate
formula: CH2O5PR
kcf:
ATOM        8
            1   P1b P    19.6194  -15.1047
            2   O7a O    18.2160  -15.1047
            3   O1c O    21.0164  -15.1047
            4   O1c O    19.6194  -13.7077
            5   O3b O    19.6194  -16.5081
            6   C7a C    16.9928  -14.4353
            7   O7a O    17.0307  -13.0319
            8   R   R    15.7955  -15.1626
BOND        7
            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


entry: C02134
name: --- - Allocryptopine
formula: C21H23NO5
comment: Isoquinoline Alkaloids: Protopine
kcf:
ATOM        27
            1   C8y C    20.7131  -14.7985
            2   C8y C    19.4827  -15.5090
            3   C8y C    21.9498  -15.5026
            4   C1x C    20.7131  -13.3844
            5   C1x C    18.2714  -14.7923
            6   C8x C    19.4891  -16.9359
            7   C8y C    21.9562  -16.9296
            8   O2a O    23.1421  -14.8050
            9   N1y N    19.4254  -12.6868
            10  C5x C    18.2778  -13.3779
            11  C8x C    20.7195  -17.6588
            12  O2a O    23.1548  -17.6145
            13  C1a C    24.3407  -15.4899
            14  C1x C    19.4827  -11.2724
            15  C1a C    20.6750  -11.9827
            16  C8y C    17.0537  -12.6803
            17  O5x O    17.0728  -14.0566
            18  C1a C    23.1611  -18.9908
            19  C1x C    18.2651  -10.5748
            20  C8y C    17.0537  -11.2851
            21  C8x C    15.8488  -13.3844
            22  C8x C    15.8488  -10.5938
            23  C8y C    14.6500  -12.6803
            24  C8y C    14.6500  -11.2851
            25  O2x O    13.3247  -13.1054
            26  O2x O    13.3310  -10.8603
            27  C1x C    12.5192  -11.9765
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   12  18 1
            18   14  19 1
            19   16  20 2
            20   16  21 1
            21   20  22 1
            22   21  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27    7  11 1
            28   19  20 1
            29   23  24 1
            30   26  27 1


entry: C02135
name: --- - Angiotensin II - Angiotensin - Angiotonin - Hypertensin
formula: C50H71N13O12
comment:
Human angiotensin II is illustrated. Angiotensin differs among species only in the amino acid residue in position 5 being either Val or Ile.

kcf:
ATOM        75
            1   C1y C    32.6389  -18.4149
            2   N1y N    31.2954  -18.4149
            3   C1x C    30.8804  -19.6926
            4   C1x C    31.9672  -20.4823
            5   C1x C    33.0542  -19.6926
            6   C5a C    33.8024  -17.7432
            7   N1b N    34.9659  -18.4149
            8   C1c C    36.1293  -17.7432
            9   C1b C    37.2928  -18.4149
            10  O5a O    33.8024  -16.3998
            11  C6a C    36.1293  -16.3998
            12  O6a O    37.2948  -15.7269
            13  O6a O    34.9678  -15.7292
            14  C8y C    38.4588  -17.7417
            15  C8x C    39.6242  -18.4146
            16  C8x C    40.7877  -17.7429
            17  C8x C    40.7877  -16.3994
            18  C8x C    39.6223  -15.7265
            19  C8x C    38.4588  -16.3983
            20  C5a C    30.1320  -17.7432
            21  C1c C    28.9686  -18.4149
            22  N1b N    27.8052  -17.7432
            23  C5a C    26.6417  -18.4149
            24  C1c C    25.4782  -17.7432
            25  N1b N    24.3149  -18.4149
            26  C5a C    23.1513  -17.7432
            27  O5a O    30.1320  -16.3998
            28  C1b C    28.9686  -21.8179
            29  C8y C    30.1356  -22.4916
            30  C8x C    30.2763  -23.8301
            31  N5x N    31.5926  -24.1100
            32  C8x C    32.2656  -22.9445
            33  N4x N    31.3650  -21.9444
            34  O5a O    26.6417  -19.7618
            35  C1c C    25.4782  -15.7190
            36  C1b C    26.6433  -15.0463
            37  C1a C    24.3157  -15.0478
            38  C1a C    26.6433  -13.7031
            39  C1c C    21.9555  -18.4338
            40  O5a O    23.1512  -16.3854
            41  N1b N    20.7704  -17.7498
            42  C5a C    19.5915  -18.4283
            43  C1c C    18.4120  -17.7473
            44  N1b N    17.2326  -18.4283
            45  C5a C    16.0531  -17.7473
            46  C1c C    14.8735  -18.4283
            47  N1b N    13.6940  -17.7473
            48  C5a C    12.5145  -18.4283
            49  O5a O    19.5906  -19.7902
            50  C1c C    18.4120  -15.8386
            51  C1a C    17.2313  -15.1568
            52  C1a C    19.5902  -15.1584
            53  O5a O    16.0531  -16.3853
            54  C1c C    11.3329  -17.7461
            55  O5a O    12.5145  -19.7934
            56  C1b C    10.1492  -18.4296
            57  N1a N    11.3329  -16.3875
            58  C6a C     8.9700  -17.7488
            59  O6a O     7.7886  -18.4309
            60  O6a O     8.9701  -16.3875
            61  C1b C    14.8736  -19.7934
            62  C1b C    16.0522  -20.4738
            63  C1b C    16.0520  -21.8380
            64  N1b N    17.2310  -22.5206
            65  C2c C    17.2294  -23.8830
            66  N1a N    18.4084  -24.5656
            67  N2a N    16.0530  -24.5603
            68  C1b C    21.9556  -20.1360
            69  C8y C    23.1370  -20.8179
            70  C8x C    23.1371  -22.1796
            71  C8x C    24.3170  -22.8607
            72  C8y C    25.4969  -22.1794
            73  C8x C    25.4967  -20.8177
            74  C8x C    24.3167  -20.1366
            75  O1a O    26.6941  -22.8707
BOND        78
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    6  10 2
            11    8  11 1 #Down
            12   11  12 1
            13   11  13 2
            14    9  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    2  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1 #Up
            27   25  26 1
            28   20  27 2
            29   21  28 1 #Down
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   29  33 1
            36   23  34 2
            37   24  35 1
            38   35  36 1
            39   35  37 1 #Up
            40   36  38 1
            41   26  39 1
            42   26  40 2
            43   39  41 1 #Down
            44   41  42 1
            45   42  43 1
            46   43  44 1 #Up
            47   44  45 1
            48   46  45 1 #Down
            49   46  47 1
            50   47  48 1
            51   42  49 2
            52   43  50 1
            53   50  51 1
            54   50  52 1
            55   45  53 2
            56   48  54 1
            57   48  55 2
            58   54  56 1
            59   54  57 1 #Down
            60   56  58 1
            61   58  59 1
            62   58  60 2
            63   46  61 1
            64   61  62 1
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   65  66 1
            69   65  67 2
            70   39  68 1
            71   68  69 1
            72   69  70 2
            73   70  71 1
            74   71  72 2
            75   72  73 1
            76   73  74 2
            77   69  74 1
            78   72  75 1


entry: C02136
name: --- - Aromatic amine
formula: C6H7N
kcf:
ATOM        7
            1   C8y C    18.9990  -14.0553
            2   C8x C    18.9990  -15.4609
            3   C8x C    17.7785  -13.3587
            4   N1a N    20.2001  -13.3587
            5   C8x C    17.7785  -16.1702
            6   C8x C    16.5774  -14.0553
            7   C8x C    16.5774  -15.4609
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: C02137
formula: C8H6O3
name:
--- 
- alpha-Oxo-benzeneacetic acid
- Benzoylformate
- Benzoylformic acid
- Phenylglyoxylic acid
- Phenylglyoxylate

kcf:
ATOM        11
            1   C8y C    17.8032  -15.0958
            2   C5a C    17.7969  -13.6992
            3   C8x C    16.5924  -15.7942
            4   C8x C    19.0205  -15.7942
            5   C6a C    19.0014  -13.0008
            6   O5a O    16.5861  -13.0073
            7   C8x C    16.5924  -17.2036
            8   C8x C    19.0205  -17.2036
            9   O6a O    20.2057  -13.6992
            10  O6a O    18.9949  -11.6105
            11  C8x C    17.8032  -17.9147
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 2
            11    8  11 1


entry: C02138
name: --- - Boc-Asn-OPhNO2
formula: C15H19N3O7
kcf:
ATOM        25
            1   C8y C     0.0448    1.0276
            2   O7a O    -0.6034    0.6517
            3   C8x C     0.6966    0.6517
            4   C8x C     0.0448    1.7724
            5   C7a C    -0.6034   -0.0793
            6   C8x C     1.3483    1.0241
            7   C8x C     0.6931    2.1517
            8   C1c C    -1.2586   -0.4448
            9   O7a O     0.0345   -0.4724
            10  C8y C     1.3448    1.7759
            11  N1b N    -1.2655   -1.2207
            12  C1b C    -1.9310   -0.0759
            13  N2b N     1.9931    2.1517 #+
            14  C7a C    -0.6138   -1.5966
            15  C5a C    -2.5414   -0.4793
            16  O3a O     1.9862    3.2966
            17  O0  O     2.8897    1.8310 #-
            18  O7a O     0.0345   -1.2172
            19  O7a O    -0.6138   -2.3448
            20  N1a N    -2.5552   -1.1621
            21  O5a O    -3.2241   -0.1517
            22  C1d C     0.6828   -1.5931
            23  C1a C     1.3310   -1.2172
            24  C1a C     0.6862   -2.3414
            25  C1a C     1.4034   -1.9414
BOND        25
            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 2
            9     6  10 1
            10    8  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   15  21 2
            21   18  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 1
            25    7  10 2


entry: C02139
name: --- - Chlorophyllide - Chlorophyllide a
formula: C35H34MgN4O5
kcf:
ATOM        45
            1   C8y C     7.5903   -6.1275
            2   C8y C     6.8587   -6.4443
            3   N4y N     7.6462   -5.3254
            4   C8y C     8.3746   -6.4267
            5   C8y C     6.1057   -6.1420
            6   C8y C     8.4234   -5.1432
            7   C8y C     8.8492   -5.8182
            8   C1y C     5.3956   -6.5004
            9   N5x N     5.9787   -5.3469
            10  C8x C     8.7120   -4.4254
            11  N4y N     5.9228   -3.6269
            12  C1y C     4.8254   -5.9690
            13  C8y C     5.1988   -5.2164
            14  C8y C     8.4165   -3.7042
            15  C8y C     6.0250   -2.8318
            16  C8y C     5.1277   -3.7677
            17  C8x C     4.8745   -4.5097
            18  C8y C     8.7789   -2.9794
            19  N5x N     7.6248   -3.5848
            20  C8y C     5.3003   -2.4949
            21  C8x C     6.7497   -2.4418
            22  C8y C     4.7481   -3.0678
            23  C8y C     8.2095   -2.4274
            24  C8y C     7.4951   -2.8008
            25  C2b C     5.2934   -1.6819
            26  C1a C     3.9427   -3.0678
            27  C1a C     8.1984   -1.6184
            28  C2a C     5.9902   -1.2715
            29  C1b C     9.5733   -2.8460
            30  C1a C    10.1146   -3.5035
            31  C5x C     8.0984   -7.2355
            32  C1b C     5.3631   -7.2962
            33  C1b C     4.6585   -7.6617
            34  C6a C     4.6218   -8.4575
            35  O6a O     3.9172   -8.8272
            36  O6a O     5.2939   -8.8835
            37  C1a C     3.9762   -6.0081
            38  C1a C     9.6238   -5.8556
            39  Z   Mg    6.7601   -4.4788 #2+
            40  C1y C     7.2083   -7.2208
            41  O5x O     8.5851   -7.9315
            42  C7a C     6.7432   -7.9314
            43  O7a O     5.8945   -7.8842
            44  O7a O     7.1267   -8.6933
            45  C1a C     6.6573   -9.4038
BOND        51
            1    14  18 1
            2    14  19 2
            3    15  20 2
            4    15  21 1
            5    16  22 2
            6    18  23 2
            7    19  24 1
            8    20  25 1
            9    22  26 1
            10   23  27 1
            11    6   7 1
            12   12  13 1
            13   16  17 1
            14   20  22 1
            15   21  24 2
            16   23  24 1
            17   25  28 2
            18   18  29 1
            19   29  30 1
            20    1   2 2
            21    4  31 1
            22    1   3 1
            23    8  32 1 #Up
            24    1   4 1
            25   32  33 1
            26    2   5 1
            27   33  34 1
            28    3   6 1
            29   34  35 1
            30    4   7 2
            31   34  36 2
            32    5   8 1
            33   12  37 1 #Down
            34    5   9 2
            35    7  38 1
            36    6  10 2
            37   11  39 1
            38    3  39 1
            39    8  12 1
            40    2  40 1
            41   40  31 1
            42    9  13 1
            43   31  41 2
            44   10  14 1
            45   40  42 1 #Down
            46   11  15 1
            47   42  43 2
            48   11  16 1
            49   42  44 1
            50   13  17 2
            51   44  45 1


entry: C02140
formula: C21H30O4
name:
--- 
- Corticosterone
- 11beta,21-Dihydroxy-4-pregnene-3,20-dione
- Kendall's compound B
- Reichstein's substance H

kcf:
ATOM        25
            1   C1y C    18.3494  -16.2095
            2   C1y C    19.5355  -16.8798
            3   C1z C    17.1956  -16.8798
            4   C1y C    18.3430  -14.8686
            5   C1y C    20.6192  -16.1994
            6   C1x C    19.5355  -18.2270
            7   C2y C    17.2085  -18.2399
            8   C1x C    16.0224  -16.2224
            9   C1a C    17.1956  -15.4810
            10  C1x C    19.5226  -14.1790
            11  O1a O    17.1246  -14.1725
            12  C1z C    20.6828  -14.8559
            13  C1x C    23.0163  -16.2029
            14  C1x C    18.3686  -18.9103
            15  C2x C    16.0353  -18.9232
            16  C1x C    14.8493  -16.8993
            17  C1y C    21.8495  -14.1661
            18  C1a C    20.6763  -13.4442
            19  C1x C    23.0292  -14.8365
            20  C5x C    14.8622  -18.2528
            21  C5a C    21.8431  -12.7610
            22  O5x O    13.6503  -18.9619
            23  C1b C    21.8431  -11.3556
            24  O5a O    23.2483  -12.7610
            25  O1a O    23.0614  -10.6595
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 2
            15    8  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   17  21 1 #Up
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25    7  14 1
            26   10  12 1
            27   16  20 1
            28   17  19 1


entry: C02141
name: --- - Cycloeucalenol
formula: C30H50O
kcf:
ATOM        31
            1   C1z C     8.5824   -8.3885
            2   C1z C     7.8736   -8.7913
            3   C1y C     9.2500   -8.7430
            4   C1x C     7.8667   -7.9754
            5   C1x C     8.5893   -7.5727
            6   C1y C     7.8701   -9.6105
            7   C1x C     7.1639   -8.3850
            8   C1z C     9.9872   -8.3850
            9   C1x C     9.2810   -9.6139
            10  C1x C     9.2948   -7.1699
            11  C1x C     8.5755  -10.0201
            12  C1y C     7.1639  -10.0167
            13  C1x C     6.4585   -8.7913
            14  C1z C    10.0010   -7.5831
            15  C1x C    11.3947   -8.4126
            16  C1a C     9.9734   -9.1216
            17  C1y C     6.4585   -9.6105
            18  C1a C     7.1674  -10.8359
            19  C1y C    10.7065   -7.1872
            20  C1a C     9.9941   -6.7672
            21  C1x C    11.4051   -7.6003
            22  O1a O     5.7530  -10.0167
            23  C1c C    10.7168   -6.3714
            24  C1b C    11.4292   -5.9721
            25  C1a C    10.0182   -5.9548
            26  C1b C    12.1311   -6.3887
            27  C2c C    12.8443   -5.9893
            28  C1c C    13.5462   -6.4059
            29  C2a C    12.8546   -5.1701
            30  C1a C    14.2586   -6.0066
            31  C1a C    13.5359   -7.2217
BOND        35
            1     1   3 1
            2     1   4 1 #Up
            3     1   5 1
            4     2   6 1
            5     2   7 1
            6     3   8 1
            7     3   9 1
            8     5  10 1
            9     6  11 1
            10    6  12 1
            11    7  13 1
            12    8  14 1
            13    8  15 1
            14    8  16 1 #Down
            15   12  17 1
            16   12  18 1 #Down
            17   14  19 1
            18   14  20 1 #Up
            19   15  21 1
            20   17  22 1 #Up
            21   19  23 1
            22   23  24 1
            23   23  25 1 #Down
            24   24  26 1
            25   26  27 1
            26   27  28 1
            27   27  29 2
            28   28  30 1
            29   28  31 1
            30    2   4 1 #Up
            31    9  11 1
            32   10  14 1
            33   13  17 1
            34   19  21 1
            35    1   2 1


entry: C02142
name: --- - D-Ribosyl-base - D-Ribosyl-base1 - D-Ribosyl-base2
formula: C5H9O4R
kcf:
ATOM        10
            1   C1y C    -0.4793    0.3931
            2   C1y C    -0.2207   -0.3931
            3   O2x O     0.1828    0.8793
            4   C1b C    -1.2621    0.6379
            5   C1y C     0.6172   -0.3931
            6   O1a O    -0.6931   -1.0655
            7   C1y C     0.8655    0.3828
            8   O1a O    -1.7586   -0.0138
            9   O1a O     1.1035   -1.0586
            10  R   R     1.6517    0.6345
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1 #Up
            10    5   7 1


entry: C02143
name: --- - D-threo-Aldose
formula: C4H8O4
kcf:
ATOM        8
            1   C1c C     0.3586    0.2069
            2   C1c C    -0.3586   -0.2069
            3   C1b C     1.0724   -0.2069
            4   O1a O     0.3586    1.0310
            5   C4a C    -1.0724    0.2069
            6   O1a O    -0.3586   -1.0310
            7   O1a O     1.7862    0.2069
            8   O4a O    -1.7862   -0.2069
BOND        7
            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 2


entry: C02144
name: --- - Dehydropeptide
formula: C5H6N2O3R2
kcf:
ATOM        12
            1   C5a C    -0.6586   -0.3138
            2   N1b N     0.0621    0.1034
            3   C2c C    -1.3759    0.1034
            4   O5a O    -0.6586   -1.1414
            5   C1c C     0.7759   -0.3138
            6   C2b C    -1.3759    0.9345
            7   N1a N    -2.0931   -0.3138
            8   C6a C     1.5000    0.1034
            9   R   R     0.7759   -1.1414
            10  R   R    -0.6586    1.3483
            11  O6a O     2.2103   -0.3138
            12  O6a O     1.4966    0.9345
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    8  11 1
            11    8  12 2


entry: C02146
name: --- - Dialkyl ketone
formula: COR2
kcf:
ATOM        4
            1   C5a C     0.0000    0.0000
            2   O5a O     0.0000    0.8276
            3   R   R    -0.7138   -0.4138
            4   R   R     0.7138   -0.4138
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1


entry: C02147
name: --- - Dihydrolipoate - Dihydrolipoic acid - Dihydrothioctic acid
formula: C8H16O2S2
kcf:
ATOM        12
            1   C1b C    17.8049  -14.4077
            2   C1c C    16.5889  -15.1128
            3   C1b C    19.0209  -15.1128
            4   C1b C    15.3665  -14.4077
            5   S1a S    16.5889  -16.5227
            6   C1b C    20.2433  -14.4077
            7   C1b C    14.1505  -15.1128
            8   C1b C    21.4593  -15.1128
            9   S1a S    12.9347  -14.4077
            10  C6a C    22.6817  -14.4077
            11  O6a O    23.8977  -15.1192
            12  O6a O    22.7076  -13.0882
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11   10  12 2


entry: C02150
name: --- - Formylpyruvate
formula: C4H4O4
kcf:
ATOM        8
            1   C5a C     0.0793    0.0552
            2   C1b C    -0.5690   -0.3207
            3   C6a C     0.7276   -0.3207
            4   O5a O     0.0793    0.8034
            5   C4a C    -1.2207    0.0552
            6   O6a O     0.7448   -1.1379
            7   O6a O     1.3759    0.0586
            8   O4a O    -1.2207    0.8034
BOND        7
            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 2


entry: C02151
name: --- - Geissoschizine
formula: C21H24N2O3
kcf:
ATOM        26
            1   C8y C     4.3997  -10.8233
            2   C1y C     5.0617  -11.2060
            3   C8y C     4.3997  -10.0647
            4   N4x N     3.7411  -11.2060
            5   N1y N     5.7238  -10.8267
            6   C1x C     5.0583  -11.9716
            7   C8y C     3.0859  -10.0647
            8   C1x C     5.0549   -9.6784
            9   C8y C     3.0859  -10.8233
            10  C1x C     6.3859  -11.2095
            11  C1x C     5.7169  -10.0612
            12  C1y C     5.7169  -12.3647
            13  C8x C     2.4273   -9.6888
            14  C8x C     2.4273  -11.2060
            15  C2y C     6.3859  -11.9784
            16  C1c C     5.7204  -13.1405
            17  C8x C     1.7790  -10.0647
            18  C8x C     1.7790  -10.8233
            19  C2b C     7.0583  -12.3578
            20  C7a C     5.0445  -13.5302
            21  C4a C     6.3893  -13.5302
            22  C1a C     7.0617  -13.1371
            23  O7a O     5.0411  -14.2785
            24  O7a O     4.3962  -13.1509
            25  O4a O     6.3928  -14.3095
            26  C1a C     4.3875  -14.6458
BOND        29
            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     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    9  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 2
            25    7   9 1
            26    8  11 1
            27   12  15 1
            28   17  18 2
            29   23  26 1


entry: C02153
name: --- - Glucotropeolin - Glucotropaeolin
formula: C14H18NO9S2
kcf:
ATOM        26
            1   C1y C     0.1448   -0.4552
            2   S2a S     0.1345    0.3931
            3   O2x O    -0.5310   -0.8414
            4   C1y C     0.8241   -0.8448
            5   C2c C     0.1414    1.1724
            6   C1y C    -0.5310   -1.6241
            7   C1y C     0.8207   -1.6276
            8   O1a O     1.4931   -0.4621
            9   C1b C    -0.6000    1.5966
            10  N2b N     0.8172    1.5655
            11  C1y C     0.1414   -2.0172
            12  C1b C    -1.2069   -2.0276
            13  O1a O     1.4897   -2.0241
            14  C8y C    -1.3414    1.1759
            15  O2a O     1.4862    1.9621
            16  O1a O     0.1345   -2.7966
            17  O1a O    -1.8931   -1.6414
            18  C8x C    -1.3379    0.3172
            19  C8x C    -2.0862    1.6000
            20  S4a S     2.2207    1.4138
            21  C8x C    -2.0793   -0.1172
            22  C8x C    -2.8310    1.1690
            23  O3c O     2.8517    2.1310
            24  O3c O     1.5690    0.7379
            25  O0  O     2.9828    0.9345 #-
            26  C8x C    -2.8276    0.3103
BOND        27
            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 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   18  21 2
            21   19  22 1
            22   20  23 2
            23   20  24 2
            24   20  25 1
            25   21  26 1
            26    7  11 1
            27   22  26 2


entry: C02154
formula: C3H6O3
name:
--- 
- Glyceraldehyde
- 2,3-Dihydroxypropionaldehyde
- 2,3-Dihydroxypropanal
- Glycerose
- Aldotriose

kcf:
ATOM        6
            1   C1c C     0.0000    0.0000
            2   C1b C     0.7138    0.4138
            3   C4a C    -0.7138    0.4138
            4   O1a O     0.0000   -0.8241
            5   O1a O     1.4276    0.0000
            6   O4a O    -1.4276    0.0000
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2


entry: C02155
name: --- - Glycyl-leucine - Glycyl-L-leucine
formula: C8H16N2O3
kcf:
ATOM        13
            1   C1c C    19.4445  -14.8105
            2   N1b N    17.3267  -14.8105
            3   C1b C    20.0887  -13.6250
            4   C6a C    20.0887  -15.9499
            5   C5a C    15.9368  -13.7666
            6   C1c C    21.3952  -13.6711
            7   O6a O    19.4384  -17.0655
            8   O6a O    21.3833  -15.9499
            9   C1b C    14.7378  -14.1901
            10  O5a O    15.9368  -12.5019
            11  C1a C    22.2244  -14.7091
            12  C1a C    22.0573  -12.6212
            13  N1a N    14.8017  -15.5383
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    9  13 1


entry: C02158
name: --- - Hydroxypro-Xaa
formula: C7H11N2O4R
kcf:
ATOM        14
            1   C1y C    17.6115  -13.9842
            2   C5a C    18.7485  -14.6398
            3   C1x C    17.6115  -12.6725
            4   N1x N    16.4805  -14.6398
            5   N1b N    18.7945  -16.0296
            6   O5a O    19.8796  -13.9842
            7   C1y C    15.3555  -12.6725
            8   C1x C    15.3555  -13.9842
            9   C1c C    20.1924  -16.5530
            10  O1a O    14.4989  -11.8920
            11  C6a C    21.3235  -15.8972
            12  R   R    20.1924  -17.8584
            13  O6a O    22.4605  -16.5530
            14  O6a O    21.3235  -14.6557
BOND        14
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     9   5 1 #Down
            9     7  10 1 #Down
            10    9  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14    7   8 1


entry: C02159
name: --- - Hydroxysteroid
formula: C19H32O2
kcf:
ATOM        21
            1   C1y C    19.0729  -15.4953
            2   C1y C    17.8624  -14.7992
            3   C1y C    20.2835  -14.7866
            4   C1x C    19.0478  -17.0322
            5   C1z C    16.6705  -15.5017
            6   C1x C    17.8560  -13.2059
            7   C1z C    20.2835  -13.3878
            8   C1x C    21.6070  -15.2132
            9   C1x C    17.8749  -17.5715
            10  C1y C    16.6705  -16.8816
            11  C1x C    15.4726  -14.8179
            12  C1a C    16.6391  -13.9909
            13  C1x C    19.0604  -12.6978
            14  C1x C    21.6195  -12.9676
            15  C1a C    20.2773  -12.0204
            16  C1y C    22.4224  -14.1028
            17  C1x C    15.4726  -17.5779
            18  C1x C    14.2933  -15.5017
            19  O1a O    23.6498  -14.0454
            20  C1y C    14.2933  -16.8816
            21  O1a O    13.1078  -17.5590
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C02160
name: --- - Isomaltotriose
formula: C18H32O16
kcf:
ATOM        34
            1   C1y C    17.5929  -13.3483
            2   O2x O    18.7912  -12.6572
            3   C1b C    16.4136  -12.6572
            4   C1y C    17.5929  -14.7240
            5   C1y C    19.9959  -13.3419
            6   O2a O    15.5894  -13.7034
            7   C1y C    18.7912  -15.4089
            8   O1a O    16.4136  -15.4089
            9   O2a O    21.4921  -12.6572
            10  C1y C    19.9959  -14.7177
            11  C1y C    14.2770  -14.8382
            12  O1a O    18.7976  -16.7910
            13  C1b C    22.3734  -11.3385
            14  O1a O    21.1878  -15.4089
            15  O2x O    13.0787  -14.1534
            16  C1y C    14.2770  -16.2140
            17  C1y C    23.5589  -12.0295
            18  C1y C    11.8805  -14.8382
            19  C1y C    13.0787  -16.9052
            20  O1a O    15.4754  -16.9052
            21  C1y C    23.5589  -13.4053
            22  O2x O    24.7509  -11.3385
            23  C1y C    11.8805  -16.2140
            24  C1b C    10.7012  -14.1534
            25  O1a O    13.0852  -18.2873
            26  C1y C    24.7509  -14.0900
            27  O1a O    22.3734  -14.0900
            28  C1y C    25.9556  -12.0295
            29  O1a O    10.7012  -16.9052
            30  O1a O     9.6423  -15.0411
            31  C1y C    25.9556  -13.4053
            32  O1a O    24.7572  -15.4721
            33  O1a O    27.1538  -11.3385
            34  O1a O    27.1538  -14.0900
BOND        36
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1 #Down
            9     5  10 1
            10   11   6 1 #Down
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1 #Down
            14   11  15 1
            15   11  16 1
            16   17  13 1 #Up
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   21  27 1 #Down
            27   22  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   31  34 1 #Down
            34    7  10 1
            35   19  23 1
            36   28  31 1


entry: C02161
name: --- - Isophenoxazine
formula: C12H8N2O2
kcf:
ATOM        16
            1   C8y C    19.0054  -14.0732
            2   C8y C    19.0118  -15.4795
            3   N5x N    17.7892  -13.3699
            4   C8x C    20.2218  -13.3510
            5   O2x O    17.7955  -16.1763
            6   C8x C    20.2471  -16.1763
            7   C8y C    16.5791  -14.0794
            8   C8y C    21.4508  -14.0478
            9   C8y C    16.5791  -15.4733
            10  C8y C    21.4062  -15.4668
            11  C8x C    15.3692  -13.3953
            12  N1a N    22.6417  -13.3446
            13  C8x C    15.3692  -16.1763
            14  O5x O    22.6034  -16.1510
            15  C8x C    14.1783  -14.0794
            16  C8x C    14.1783  -15.4733
BOND        18
            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     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   10  14 2
            14   11  15 2
            15   13  16 2
            16    7   9 2
            17    8  10 1
            18   15  16 1


entry: C02162
name: --- - Isopimpinellin - Dimethylpsoralen
formula: C13H10O5
kcf:
ATOM        18
            1   C8y C    18.8640  -15.4653
            2   C8y C    18.8640  -14.0614
            3   C8y C    17.6514  -16.1737
            4   O7x O    20.0891  -16.1673
            5   C8y C    17.6514  -13.3658
            6   C8x C    20.0828  -13.3467
            7   C8y C    16.4454  -15.4653
            8   O2a O    17.6450  -17.4186
            9   C8y C    21.2507  -15.4653
            10  C8y C    16.4454  -14.0614
            11  O2a O    17.6450  -12.1847
            12  C8x C    21.3079  -14.0487
            13  O2x O    15.1116  -15.8930
            14  C1a C    16.4389  -18.1077
            15  O7x O    22.4504  -16.1610
            16  C8x C    15.1116  -13.6339
            17  C1a C    18.9147  -11.4192
            18  C8x C    14.2948  -14.7506
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     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   13  18 1
            18    7  10 2
            19    9  12 1
            20   16  18 2


entry: C02163
name: --- - L-Arginyl-tRNA(Arg) - L-Arginyl-tRNA
formula: C21H33N9O11PR(C5H8O6PR)n
kcf:
ATOM        56
            1   C1b C     5.7239  -20.9830
            2   C1b C     6.4342  -21.4072
            3   C1c C     4.9963  -21.3865
            4   C1b C     7.1583  -21.0037
            5   C7a C     4.3204  -20.9451
            6   N1a N     5.0238  -22.2141
            7   N1b N     7.8721  -21.4244
            8   O7a O     3.5963  -21.3485
            9   O7a O     4.2928  -20.1141
            10  C2c C     8.5963  -21.0244
            11  N1a N     9.3066  -21.4451
            12  N2a N     8.6066  -20.1934
            13  N4y N     4.8206  -18.4759
            14  C8y C     5.4551  -18.9139
            15  C8x C     5.1068  -17.6483
            16  C8y C     6.1861  -18.3759
            17  N5x N     5.5344  -19.7552
            18  N5x N     5.9655  -17.6518
            19  C8y C     6.9310  -18.7035
            20  C8x C     6.3206  -20.1035
            21  N5x N     7.0275  -19.5863
            22  N1a N     7.5861  -18.2139
            23  C1y C     0.2861  -16.0621
            24  C1y C     0.0344  -15.3034
            25  C1y C     1.0964  -16.0621
            26  O2b O    -0.2829  -17.1000
            27  O2x O     0.6758  -14.8345
            28  C1b C    -0.3518  -14.4931
            29  C1y C     1.3309  -15.3138
            30  O1a O     1.5723  -16.7034
            31  P1b P    -0.2829  -17.9034
            32  O2b O    -1.1484  -14.4931
            33  R   R     2.0964  -15.0724
            34  O2b O     1.3137  -17.9103
            35  O1c O    -0.2829  -18.6966
            36  O3b O    -1.0760  -17.9034
            37  P1b P    -2.4760  -14.4931
            38  C1b C     2.2102  -17.9103
            39  O2b O    -2.4760  -13.6966
            40  O1c O    -2.4760  -15.2931
            41  O3b O    -3.2725  -14.4931
            42  C1y C     2.7551  -18.7103
            43  C1y C    -2.4760  -12.9000
            44  C1y C     3.0033  -19.4690
            45  O2x O     3.3964  -18.2448
            46  C1y C    -2.7242  -12.1379
            47  C1y C    -1.6622  -12.9000
            48  C1y C     3.8206  -19.4690
            49  O1a O     2.5592  -20.1643
            50  C1y C     4.0482  -18.7207
            51  O2x O    -2.0829  -11.6776
            52  C1b C    -3.1036  -11.3776
            53  C1y C    -1.4277  -12.1483
            54  O1a O    -1.1863  -13.5414
            55  O1a O    -3.8967  -11.3776
            56  R   R    -0.6622  -11.9103
BOND        60
            1     7  10 1
            2    13  14 1
            3    13  15 1
            4    14  16 2
            5    14  17 1
            6    15  18 2
            7    16  19 1
            8    17  20 2
            9    19  21 2
            10   19  22 1
            11   16  18 1
            12   20  21 1
            13   10  11 1
            14   10  12 2
            15    1   2 1
            16    1   3 1
            17    2   4 1
            18    3   5 1
            19    3   6 1 #Down
            20    4   7 1
            21    5   8 2
            22    5   9 1
            23   23  24 1
            24   23  25 1
            25   23  26 1 #Down
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1
            29   25  30 1 #Down
            30   26  31 1
            31   28  32 1
            32   29  33 1 #Up
            33   31  34 1
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 1
            40   37  41 2
            41   42  38 1 #Up
            42   43  39 1 #Down
            43   42  44 1
            44   42  45 1
            45   43  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 1 #Down
            49   45  50 1
            50   46  51 1
            51   46  52 1 #Up
            52   47  53 1
            53   47  54 1 #Down
            54   48   9 1 #Down
            55   50  13 1 #Up
            56   52  55 1
            57   53  56 1 #Up
            58   27  29 1
            59   48  50 1
            60   51  53 1


entry: C02165
formula: C20H32O4
name:
--- 
- Leukotriene B4
- (6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyeicosa-6,8,10,14-tetraenoate
- (6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyicosa-6,8,10,14-tetraenoate

kcf:
ATOM        24
            1   C2b C     0.8483    0.5276
            2   C2b C     0.0724    0.5241
            3   C1c C     1.5241    0.9207
            4   C2b C    -0.6069    0.9207
            5   C1b C     2.2034    0.5345
            6   O1a O     1.5172    1.7069
            7   C2b C    -1.2621    0.5448
            8   C1b C     2.8759    0.9310
            9   C2b C    -1.9207    0.9207
            10  C1b C     3.5552    0.5414
            11  C2b C    -2.5724    0.5483
            12  C6a C     4.2276    0.9379
            13  C1c C    -3.3276    0.5517
            14  O6a O     4.9103    0.5517
            15  O6a O     4.2207    1.7207
            16  C1b C    -3.9345   -0.7448
            17  O1a O    -3.3345    1.3759
            18  C2b C    -3.3241   -2.0483
            19  C2b C    -2.5655   -2.0448
            20  C1b C    -1.9172   -1.6621
            21  C1b C    -1.2552   -2.0379
            22  C1b C    -0.6034   -1.6552
            23  C1b C     0.0621   -2.0276
            24  C1a C     0.6034   -1.5345
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 1 #Up
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1


entry: C02166
name: --- - Leukotriene C4
formula: C30H47N3O9S
kcf:
ATOM        43
            1   C1c C    21.1634  -14.2917
            2   C1b C    20.5041  -13.1366
            3   N1b N    20.5101  -15.5226
            4   C5a C    22.4876  -14.2917
            5   S2a S    19.1741  -13.1425
            6   C5a C    21.1691  -16.6775
            7   N1b N    23.1643  -15.4526
            8   O5a O    23.1643  -13.1309
            9   C1c C    18.5441  -11.4625
            10  C1b C    20.5158  -17.8268
            11  O5a O    22.4993  -16.6775
            12  C1b C    24.7101  -15.4526
            13  C1c C    19.6875  -10.8033
            14  C2b C    17.3775  -10.7975
            15  C1b C    19.1800  -17.8326
            16  C6a C    25.3693  -16.6775
            17  C1b C    20.8484  -11.4683
            18  O1a O    19.6875   -9.4616
            19  C2b C    16.2282  -11.4625
            20  C1c C    18.5091  -18.9934
            21  O6a O    26.7051  -16.6717
            22  O6a O    24.7101  -17.8268
            23  C1b C    22.0033  -10.8033
            24  C2b C    15.0733  -10.7975
            25  C6a C    17.1791  -18.9934
            26  N1a N    19.1858  -20.1426
            27  C1b C    23.1584  -11.4683
            28  C2b C    13.9124  -11.4566
            29  O6a O    16.5141  -17.8383
            30  O6a O    16.5141  -20.1485
            31  C6a C    24.3135  -10.8092
            32  C2b C    12.7573  -10.7975
            33  O6a O    25.4684  -11.4742
            34  O6a O    24.3135   -9.4325
            35  C2b C    11.4273  -10.8033
            36  C1b C    10.2898  -13.0375
            37  C2b C    11.3456  -15.3184
            38  C2b C    12.6758  -15.3125
            39  C1b C    13.8250  -14.6358
            40  C1b C    14.9975  -15.3008
            41  C1b C    16.1407  -14.6241
            42  C1b C    17.3075  -15.2834
            43  C1a C    18.2584  -14.4199
BOND        42
            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     9   5 1 #Down
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Up
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   24  28 2
            28   25  29 1
            29   25  30 2
            30   27  31 1
            31   28  32 1
            32   31  33 1
            33   31  34 2
            34   32  35 2
            35   35  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1


entry: C02167
name: --- - Maleylpyruvate - Maleylpyruvic acid - 3-Maleylpyruvate
formula: C7H6O6
kcf:
ATOM        13
            1   C1b C    19.6134  -15.1516
            2   C5a C    18.3909  -15.8622
            3   C5a C    19.6326  -13.6921
            4   C2b C    17.1874  -15.1644
            5   O5a O    18.3909  -17.2511
            6   C6a C    20.8488  -13.0137
            7   O5a O    18.4356  -12.9752
            8   C2b C    15.9777  -15.8622
            9   O6a O    22.0395  -13.7306
            10  O6a O    20.8616  -11.6883
            11  C6a C    15.9840  -17.2576
            12  O6a O    14.7742  -17.9488
            13  O6a O    17.1874  -17.9488
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2


entry: C02168
name: --- - Mefenamic acid
formula: C15H15NO2
kcf:
ATOM        18
            1   C8x C    16.5885  -16.4952
            2   C8y C    16.5885  -15.0954
            3   C8y C    15.3763  -14.3954
            4   C8x C    14.1639  -15.0954
            5   C8x C    14.1639  -16.4952
            6   C8x C    15.3763  -17.1951
            7   C6a C    15.3763  -12.9956
            8   O6a O    14.1633  -12.2953
            9   O6a O    16.5878  -12.2961
            10  N1b N    17.8008  -14.3954
            11  C8y C    19.0137  -15.0958
            12  C8x C    19.0137  -16.4952
            13  C8x C    20.2260  -17.1951
            14  C8x C    21.4384  -16.4952
            15  C8y C    21.4384  -15.0958
            16  C8y C    20.2260  -14.3958
            17  C1a C    20.2261  -12.9956
            18  C1a C    22.6530  -14.3944
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     7   9 1
            10    2  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 2
            18   16  17 1
            19   15  18 1


entry: C02170
name: --- - Methylmalonate - Methylmalonic acid
formula: C4H6O4
kcf:
ATOM        8
            1   C1c C    19.0062  -14.7994
            2   C6a C    19.0505  -16.1938
            3   C6a C    17.8175  -14.0734
            4   C1a C    20.2334  -14.1246
            5   O6a O    17.8169  -16.8685
            6   O6a O    20.2522  -16.9263
            7   O6a O    16.5902  -14.7416
            8   O6a O    17.8432  -12.6725
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: C02171
name: --- - Mononucleotide
formula: C5H10O7PR
kcf:
ATOM        14
            1   P1b P    -1.8138    0.0276
            2   O2b O    -1.0035    0.0241
            3   O1c O    -2.6207    0.0276
            4   O1c O    -1.8138   -0.7828
            5   O3b O    -1.8138    0.8310
            6   C1b C    -0.4034    0.5621
            7   C1y C     0.3621    0.3069
            8   C1y C     0.6069   -0.4655
            9   O2x O     1.0103    0.7759
            10  C1y C     1.4172   -0.4655
            11  O1a O     0.1310   -1.1172
            12  C1y C     1.6690    0.3069
            13  O1a O     1.8931   -1.1172
            14  R   R     2.3862    1.0897
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1


entry: C02172
name: --- - N-Acetylisatin
formula: C10H7NO3
kcf:
ATOM        14
            1   C8y C    17.8338  -14.6268
            2   C8y C    17.8338  -13.2856
            3   N1y N    18.9922  -15.2974
            4   C8x C    16.6694  -15.3036
            5   C5x C    20.1504  -13.2856
            6   C8x C    16.6694  -12.6210
            7   C5x C    20.1504  -14.6268
            8   C5a C    18.9922  -16.6966
            9   C8x C    15.5232  -14.6268
            10  O5x O    21.0894  -12.3468
            11  C8x C    15.5232  -13.2856
            12  O5x O    21.3028  -15.2852
            13  C1a C    20.1444  -17.3610
            14  O5a O    17.7060  -17.4310
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 2
            12    8  13 1
            13    8  14 2
            14    5   7 1
            15    9  11 1


entry: C02173
name: --- - N-Acylmuramate
formula: C10H16NO8R
kcf:
ATOM        20
            1   C1y C    17.8256  -14.7939
            2   C1y C    19.0515  -14.0813
            3   C1y C    16.6189  -14.0813
            4   O2a O    17.8191  -16.2631
            5   C1y C    19.0515  -12.6693
            6   N1b N    20.2582  -14.7747
            7   C1y C    16.6189  -12.6693
            8   O1a O    15.4058  -14.7747
            9   C1c C    16.6124  -16.9562
            10  O2x O    17.8256  -11.9698
            11  O1a O    20.1882  -11.9698
            12  C5a C    20.2645  -16.1739
            13  C1b C    15.4058  -11.9698
            14  C6a C    16.5680  -18.1951
            15  C1a C    15.4058  -16.2567
            16  O5a O    19.0578  -16.8734
            17  R   R    21.4713  -16.8671
            18  O1a O    15.4058  -10.5769
            19  O6a O    15.3230  -19.0423
            20  O6a O    17.8191  -19.0488
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1
            15   12  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20    7  10 1


entry: C02174
name: --- - Oligophosphate
formula: (P2H2O7)n
kcf:
ATOM        11
            1   O2c O     0.0069   -0.0069
            2   P1b P     0.7759   -0.0069
            3   P1b P    -0.7690   -0.0069
            4   O1c O     1.5517   -0.0069
            5   O1c O     0.7759    0.7724
            6   O3b O     0.7759   -0.7759
            7   O1c O    -1.5379   -0.0069
            8   O1c O    -0.7690    0.7724
            9   O3b O    -0.7690   -0.7759
            10  Z   *     2.7448   -0.0069
            11  Z   *    -2.6966   -0.0069
BOND        10
            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    7  11 1


entry: C02179
name: --- - Peptidyl amide
formula: C4H6N3O2R3
kcf:
ATOM        12
            1   C1c C     0.5345   -0.1034
            2   N1b N    -0.1759    0.3103
            3   C5a C     1.2517    0.3103
            4   R   R     0.5345   -0.9276
            5   C5a C    -0.8897   -0.1034
            6   N1b N     1.9655   -0.1069
            7   O5a O     1.2483    1.1345
            8   C1c C    -1.6103    0.3103
            9   O5a O    -0.8897   -0.9276
            10  R   R     1.9621   -0.9276
            11  N1a N    -2.3207   -0.1034
            12  R   R    -1.6103    1.1345
BOND        11
            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     5   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 1 #Up


entry: C02180
name: --- - Phenol sulfate
formula: C6H6O4S
comment: generic compound
kcf:
ATOM        11
            1   C8y C    17.8588  -15.0259
            2   O2a O    17.8588  -13.6351
            3   C8x C    16.6541  -15.7245
            4   C8x C    19.0830  -15.7245
            5   S4a S    19.0636  -12.9302
            6   C8x C    16.6541  -17.1343
            7   C8x C    19.0830  -17.1343
            8   O1d O    20.2622  -12.2253
            9   O3c O    19.7686  -14.1351
            10  O3c O    18.3587  -11.7318
            11  C8x C    17.8588  -17.8456
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     5  10 2
            10    6  11 2
            11    7  11 1


entry: C02181
name: --- - Phenoxyacetate - Phenoxyacetic acid
formula: C8H8O3
kcf:
ATOM        11
            1   C8y C    17.2525  -14.4318
            2   O2a O    17.2460  -13.0356
            3   C8x C    16.0483  -15.1301
            4   C8x C    18.4759  -15.1301
            5   C1b C    18.4502  -12.3373
            6   C8x C    16.0483  -16.5328
            7   C8x C    18.4759  -16.5328
            8   C6a C    19.6608  -13.0292
            9   C8x C    17.2525  -17.2502
            10  O6a O    19.6608  -14.4255
            11  O6a O    20.8650  -12.3247
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    7   9 1


entry: C02183
name: --- - Phloroglucinol - 1,3,5-Benzenetriol - 1,3,5-Trihydroxybenzene
formula: C6H6O3
kcf:
ATOM        9
            1   C8y C    17.2005  -16.1739
            2   C8x C    17.2005  -14.7661
            3   C8x C    18.4037  -16.8844
            4   O1a O    15.9908  -16.8651
            5   C8y C    18.4037  -14.0684
            6   C8y C    19.6260  -16.1739
            7   C8x C    19.6260  -14.7661
            8   O1a O    18.4037  -12.6796
            9   O1a O    20.8355  -16.8651
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6   7 2


entry: C02184
name: --- - Plastoquinal-9
formula: C63H98O2
kcf:
ATOM        65
            1   C2y C    -4.0000    0.2690
            2   C5x C    -4.7207   -0.1517
            3   C2x C    -4.0000    1.1069
            4   C1b C    -3.2862   -0.1448
            5   C2y C    -5.4379    0.2690
            6   O5x O    -4.7241   -0.9759
            7   C1y C    -4.7207    1.5172
            8   C2b C    -2.5690    0.2690
            9   C2y C    -5.4379    1.1069
            10  C1a C    -6.1552   -0.1414
            11  O1a O    -4.7241    2.3448
            12  C2c C    -1.8552   -0.1414
            13  C1a C    -6.1552    1.5172
            14  C1b C    -1.1414    0.2793
            15  C1a C    -1.8552   -0.9586
            16  C1b C    -0.2931   -0.1310
            17  C2b C     0.4207    0.2828
            18  C2c C     1.1379   -0.1276
            19  C1b C     1.8483    0.2862
            20  C1a C     1.1414   -0.9552
            21  C1b C    -0.2931   -0.1310
            22  C2b C     0.4207    0.2828
            23  C2c C     1.1379   -0.1276
            24  C1b C     1.8483    0.2862
            25  C1a C     1.1414   -0.9552
            26  C1b C    -0.2931   -0.1310
            27  C2b C     0.4207    0.2828
            28  C2c C     1.1379   -0.1276
            29  C1b C     1.8483    0.2862
            30  C1a C     1.1414   -0.9552
            31  C1b C    -0.2931   -0.1310
            32  C2b C     0.4207    0.2828
            33  C2c C     1.1379   -0.1276
            34  C1b C     1.8483    0.2862
            35  C1a C     1.1414   -0.9552
            36  C1b C    -0.2931   -0.1310
            37  C2b C     0.4207    0.2828
            38  C2c C     1.1379   -0.1276
            39  C1b C     1.8483    0.2862
            40  C1a C     1.1414   -0.9552
            41  C1b C    -0.2931   -0.1310
            42  C2b C     0.4207    0.2828
            43  C2c C     1.1379   -0.1276
            44  C1b C     1.8483    0.2862
            45  C1a C     1.1414   -0.9552
            46  C1b C    -0.2931   -0.1310
            47  C2b C     0.4207    0.2828
            48  C2c C     1.1379   -0.1276
            49  C1b C     1.8483    0.2862
            50  C1a C     1.1414   -0.9552
            51  C1b C    -0.2931   -0.1310
            52  C2b C     0.4207    0.2828
            53  C2c C     1.1379   -0.1276
            54  C1b C     1.8483    0.2862
            55  C1a C     1.1414   -0.9552
            56  C1b C    -0.2931   -0.1310
            57  C2b C     0.4207    0.2828
            58  C2c C     1.1379   -0.1276
            59  C1b C     1.8483    0.2862
            60  C1a C     1.1414   -0.9552
            61  C1b C     2.7483   -0.1276
            62  C2b C     3.4586    0.2897
            63  C2c C     4.1793   -0.1241
            64  C1a C     4.8897    0.2897
            65  C1a C     4.1793   -0.9483
BOND        65
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 2
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   41  42 1
            42   42  43 2
            43   43  44 1
            44   43  45 1
            45   44  46 1
            46   46  47 1
            47   47  48 2
            48   48  49 1
            49   48  50 1
            50   49  51 1
            51   51  52 1
            52   52  53 2
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   56  57 1
            57   57  58 2
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   61  62 1
            62   62  63 2
            63   63  64 1
            64   63  65 1
            65    7   9 1


entry: C02185
name: --- - Plastoquinol-1
formula: C23H36O2
kcf:
ATOM        25
            1   C2y C    12.9688  -15.4815
            2   C1y C    11.7482  -16.1946
            3   C2x C    12.9688  -14.0683
            4   C1b C    14.1828  -16.1752
            5   C2y C    10.5342  -15.4815
            6   O1a O    11.7419  -17.5949
            7   C1y C    11.7482  -13.3682
            8   C2b C    15.3906  -15.4751
            9   C2y C    10.5342  -14.0683
            10  C1a C     9.3202  -16.1752
            11  O1a O    11.7419  -12.0442
            12  C2c C    16.6046  -16.1752
            13  C1a C     9.3265  -13.3682
            14  C1b C    17.8123  -15.4751
            15  C1a C    16.6046  -17.5692
            16  C1b C    19.0200  -16.1689
            17  C2b C    20.2277  -15.4686
            18  C2c C    21.4417  -16.1625
            19  C1b C    22.6495  -15.4623
            20  C1a C    21.4417  -17.5629
            21  C1b C    23.8635  -16.1560
            22  C2b C    25.0712  -15.4558
            23  C2c C    26.2787  -16.1560
            24  C1a C    27.4929  -15.4558
            25  C1a C    26.2152  -17.5500
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 2
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25    7   9 1


entry: C02186
name: --- - Prolyl-peptide
formula: C7H11N2O3R
kcf:
ATOM        13
            1   C1y C    16.2267  -15.4527
            2   C5a C    16.2205  -14.0529
            3   C1x C    15.1339  -16.2203
            4   N1x N    17.3011  -16.2386
            5   N1b N    17.5000  -13.3482
            6   O5a O    15.0848  -13.4022
            7   C1x C    15.5146  -17.5181
            8   C1x C    16.8592  -17.5033
            9   C1c C    19.7496  -13.3482
            10  C6a C    20.4126  -14.5145
            11  R   R    20.4126  -12.1939
            12  O6a O    19.7434  -15.6688
            13  O6a O    21.7449  -14.5208
BOND        13
            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     5   9 1
            9     9  10 1 #Up
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13    7   8 1


entry: C02188
name: --- - Protein lysine - Peptidyl-L-lysine - Procollagen L-lysine
formula: C7H13N3O2R2
kcf:
ATOM        14
            1   C1c C    24.5051  -27.0088
            2   C5a C    23.2946  -27.7105
            3   N1b N    24.5051  -25.6112
            4   C1b C    25.7154  -27.7105
            5   N1b N    22.0781  -27.0088
            6   O5a O    23.2946  -29.1082
            7   C5a C    23.2946  -24.9095
            8   C1b C    26.9259  -27.0088
            9   R   R    20.8676  -27.7105
            10  O5a O    22.0781  -25.6112
            11  R   R    23.2946  -23.5119
            12  C1b C    28.1364  -27.7105
            13  C1b C    29.3528  -27.0088
            14  N1a N    30.5633  -27.7105
BOND        13
            1     1   2 1
            2     1   3 1 #Up
            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: C02189
name: --- - Protein serine
formula: C4H6N2O3R2
kcf:
ATOM        11
            1   C1c C     0.5241   -0.2241
            2   C5a C    -0.1966   -0.6414
            3   N1b N     0.5241    0.6034
            4   C1b C     1.2379   -0.6414
            5   N1b N    -0.9138   -0.2241
            6   O5a O    -0.1966   -1.4724
            7   C5a C    -0.1966    1.0172
            8   O1a O     1.9552   -0.2241
            9   R   R    -1.6310   -0.6414
            10  O5a O    -0.1966    1.8448
            11  R   R    -0.9138    0.6034
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            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


entry: C02191
name: --- - Protoporphyrin - Protoporphyrin IX - Porphyrinogen IX
formula: C34H34N4O4
kcf:
ATOM        42
            1   C8y C    26.3521  -20.1555
            2   C8x C    25.0812  -20.7047
            3   N4x N    26.4534  -18.7657
            4   C8y C    27.7116  -20.6750
            5   C8y C    23.7813  -20.1800
            6   C8y C    27.7942  -18.4511
            7   C8y C    28.5345  -19.6193
            8   C8y C    22.5469  -20.7995
            9   N5x N    23.5599  -18.8020
            10  C8x C    28.2957  -17.2035
            11  N4x N    23.4584  -15.8198
            12  C8y C    21.5557  -19.8809
            13  C8y C    22.2005  -18.5816
            14  C8y C    27.7826  -15.9573
            15  C8y C    23.6310  -14.4417
            16  C8y C    22.0804  -16.0647
            17  C8x C    21.6457  -17.3530
            18  C8y C    28.4086  -14.6983
            19  N5x N    26.4104  -15.7416
            20  C8y C    22.3860  -13.8518
            21  C8x C    24.8902  -13.7690
            22  C8y C    21.4253  -14.8474
            23  C8y C    27.4188  -13.7376
            24  C8y C    26.1912  -14.3824
            25  C2b C    22.3672  -12.4436
            26  C1a C    20.0298  -14.8474
            27  C1a C    27.4071  -12.3362
            28  C2a C    23.5793  -11.7363
            29  C2b C    29.7925  -14.6757
            30  C1b C    27.7447  -22.1536
            31  C1b C    28.9366  -22.9178
            32  C6a C    28.9072  -24.3881
            33  O6a O    30.1693  -25.1523
            34  O6a O    27.6157  -25.1015
            35  C1b C    22.5549  -22.1786
            36  C1b C    21.2669  -22.8170
            37  C6a C    21.2749  -24.1961
            38  O6a O    19.9868  -24.8347
            39  O6a O    22.3681  -24.9368
            40  C1a C    20.0793  -19.8769
            41  C1a C    29.8778  -19.6124
            42  C2a C    30.5299  -15.9067
BOND        46
            1    11  15 1
            2    11  16 1
            3    13  17 2
            4    14  18 1
            5    14  19 2
            6    15  20 2
            7    15  21 1
            8    16  22 2
            9    18  23 2
            10   19  24 1
            11   20  25 1
            12   22  26 1
            13   23  27 1
            14    6   7 1
            15   12  13 1
            16   16  17 1
            17   20  22 1
            18   21  24 2
            19   23  24 1
            20   25  28 2
            21   18  29 1
            22    1   2 2
            23    4  30 1
            24    1   3 1
            25   30  31 1
            26    1   4 1
            27   31  32 1
            28    2   5 1
            29   32  33 2
            30    3   6 1
            31   32  34 1
            32    4   7 2
            33    8  35 1
            34    5   8 1
            35   35  36 1
            36    5   9 2
            37   36  37 1
            38    6  10 2
            39   37  38 1
            40    8  12 2
            41   37  39 2
            42    9  13 1
            43   12  40 1
            44   10  14 1
            45    7  41 1
            46   29  42 2


entry: C02193
name: --- - Pyruvate oxime
formula: C3H5NO3
kcf:
ATOM        7
            1   C2c C    17.8379  -14.8646
            2   C6a C    18.9921  -15.5276
            3   N2b N    17.8379  -13.4563
            4   C1a C    16.6837  -15.5276
            5   O6a O    18.9921  -16.9358
            6   O6a O    20.1523  -14.8646
            7   O1b O    19.3542  -12.6336
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C02195
name: --- - Steryl sulfate
formula: C17H28O4S
kcf:
ATOM        22
            1   C1y C    19.9705  -13.7549
            2   C1y C    21.1803  -14.4542
            3   C1y C    18.7670  -14.4606
            4   C1x C    19.9578  -12.3497
            5   C1y C    22.3965  -13.7423
            6   C1x C    21.1930  -15.8531
            7   C1y C    18.7670  -15.8468
            8   C1x C    17.5697  -13.7737
            9   C1x C    21.1741  -11.6439
            10  C1y C    22.4028  -12.3370
            11  C1x C    23.7260  -14.1706
            12  C1x C    19.9831  -16.5400
            13  C1x C    17.5697  -16.5462
            14  C1x C    16.3788  -14.4606
            15  C1x C    23.7386  -11.9149
            16  C1x C    24.5515  -13.0554
            17  C1y C    16.3788  -15.8468
            18  O2a O    15.1879  -16.5274
            19  S4a S    13.6820  -16.5021
            20  O1d O    12.2382  -16.5021
            21  O3c O    13.6182  -15.1347
            22  O3c O    13.6820  -17.9130
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   19  22 2
            22    7  12 1
            23    9  10 1
            24   14  17 1
            25   15  16 1


entry: C02196
name: --- - Tertiary amine
formula: NR3
kcf:
ATOM        4
            1   N1c N     0.0276   -0.0103
            2   R   R    -0.7897    0.4345
            3   R   R     0.0276   -0.8310
            4   R   R     0.7345    0.4103
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C02197
name: --- - Testolactone
formula: C19H24O3
kcf:
ATOM        22
            1   C1y C    24.3153  -17.9421
            2   C1z C    23.0901  -18.6479
            3   C1y C    25.5171  -18.6479
            4   C1x C    24.3153  -16.5419
            5   C2y C    23.0901  -20.0656
            6   C2x C    21.8766  -17.9421
            7   C1a C    23.0901  -17.3295
            8   C1y C    26.7248  -17.9653
            9   C1x C    25.5171  -20.0656
            10  C1x C    25.5171  -15.8768
            11  C1x C    24.3153  -20.7657
            12  C2x C    21.8766  -20.7657
            13  C2x C    20.6690  -18.6479
            14  C1z C    26.7248  -16.5943
            15  C1x C    27.9384  -18.6713
            16  C5x C    20.6690  -20.0656
            17  O7x O    27.9267  -15.8942
            18  C1a C    26.7248  -15.1533
            19  C1x C    29.1460  -17.9945
            20  C7x C    29.1460  -16.5943
            21  O7x O    30.3535  -15.8942
            22  O5x O    19.4596  -20.7623
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    8  14 1
            14    8  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   17  20 1
            20   20  21 2
            21    9  11 1
            22   10  14 1
            23   13  16 1
            24   19  20 1
            25   16  22 2


entry: C02198
formula: C20H32O5
name:
--- 
- Thromboxane A2
- (5Z,13E)-(15S)-9alpha,11alpha-Epoxy-15-hydroxythromboxa-5,13- dienoate
- (5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13- dien-1-oic acid

kcf:
ATOM        25
            1   C1y C    13.3808  -12.8019
            2   C1y C    14.5810  -13.4905
            3   C1x C    12.1870  -13.4905
            4   O2x O    13.3746  -14.1853
            5   C1y C    14.5810  -14.8801
            6   C1b C    15.7875  -12.7830
            7   C1y C    12.1870  -14.8801
            8   O2x O    13.3808  -15.5812
            9   C2b C    15.7939  -15.5749
            10  C2b C    17.0003  -13.4778
            11  C2b C    17.0066  -14.8548
            12  C2b C    18.3711  -13.5414
            13  C1c C    18.2068  -15.5244
            14  C1b C    19.5902  -12.7513
            15  C1b C    19.3817  -14.8169
            16  O1a O    18.2259  -16.8951
            17  C1b C    20.7904  -13.4335
            18  C1b C    20.5820  -15.4865
            19  C1b C    21.9716  -12.7325
            20  C1b C    21.7631  -14.7790
            21  C6a C    23.1654  -13.4146
            22  C1b C    23.2348  -15.5244
            23  O6a O    24.3530  -12.7134
            24  O6a O    23.1845  -14.7032
            25  C1a C    24.6626  -14.7601
BOND        26
            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     5   9 1 #Up
            9     6  10 1
            10    9  11 2
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    7   4 1 #Down
            26    7   8 1


entry: C02199
name: --- - UDP-L-rhamnose
formula: C15H24N2O16P2
kcf:
ATOM        35
            1   C1y C    20.6225  -12.7778
            2   N4y N    21.6921  -10.5504
            3   O2x O    19.5025  -11.9598
            4   C1y C    20.2198  -14.0551
            5   C8y C    20.5154   -9.8457
            6   C8x C    22.9000   -9.8457
            7   C1y C    18.4076  -12.7526
            8   C1y C    18.8543  -14.0551
            9   O1a O    21.0314  -15.1625
            10  N4x N    20.5154   -8.4615
            11  O5x O    19.3262  -10.5252
            12  C8x C    22.9000   -8.4615
            13  C1b C    17.1052  -12.3311
            14  O1a O    18.0489  -15.1687
            15  C8y C    21.6983   -7.7755
            16  O2b O    16.8158  -10.9970
            17  O5x O    21.6983   -6.4101
            18  P1b P    15.4440  -10.9908
            19  O2c O    14.0724  -10.9908
            20  O1c O    15.4440   -9.6254
            21  O3b O    15.4378  -12.3625
            22  P1b P    12.7069  -10.9908
            23  O2b O    11.3353  -10.9908
            24  O1c O    12.7069   -9.6254
            25  O3b O    12.7069  -12.3625
            26  C1y C    10.1462  -11.6704
            27  C1y C    10.1462  -13.0294
            28  O2x O     8.9696  -10.9908
            29  C1y C     8.9696  -13.7215
            30  O1a O    11.3353  -13.7215
            31  C1y C     7.7740  -11.6704
            32  C1y C     7.7740  -13.0294
            33  O1a O     8.9696  -15.0933
            34  C1a C     6.5911  -10.9845
            35  O1a O     6.5975  -13.7215
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Down
            33   31  34 1 #Down
            34   32  35 1 #Up
            35    7   8 1
            36   12  15 1
            37   31  32 1


entry: C02200
name: --- - UDP-glucosamine
formula: C15H25N3O16P2
kcf:
ATOM        36
            1   C1y C    24.2979  -16.8216
            2   N4y N    25.4351  -14.5992
            3   O2x O    23.1741  -16.0054
            4   C1y C    23.8898  -18.0959
            5   C8y C    24.2611  -13.8962
            6   C8x C    26.6403  -13.8962
            7   C1y C    22.0882  -16.7902
            8   C1y C    22.5275  -18.0959
            9   O1a O    24.6995  -19.2008
            10  N4x N    24.2611  -12.5151
            11  O5x O    23.0746  -14.5679
            12  C8x C    26.6403  -12.5151
            13  C1b C    20.7887  -16.3759
            14  O1a O    21.7303  -19.2072
            15  C8y C    25.4413  -11.8308
            16  O2b O    20.4936  -15.0451
            17  O5x O    25.4351  -10.5323
            18  P1b P    19.1313  -15.0387
            19  O2c O    17.7628  -15.0387
            20  O1c O    19.1313  -13.6764
            21  O3b O    19.1251  -16.4072
            22  P1b P    16.4005  -15.0387
            23  O2b O    15.0257  -15.0325
            24  O1c O    16.4005  -13.6764
            25  O3b O    16.4005  -16.4072
            26  C1y C    13.8392  -15.7105
            27  O2x O    12.6402  -15.0136
            28  C1y C    13.8905  -17.0790
            29  C1y C    11.4412  -15.6979
            30  C1y C    12.6215  -17.7633
            31  N1a N    15.0643  -17.7759
            32  C1y C    11.4412  -17.0790
            33  C1b C    10.2610  -15.0136
            34  O1a O    12.6151  -19.2134
            35  O1a O    10.2610  -17.7569
            36  O1a O    10.2610  -13.6513
BOND        38
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36    7   8 1
            37   12  15 1
            38   30  32 1


entry: C02201
name: --- - Veratraldehyde - Veratric aldehyde - 3,4-Dimethoxybenzaldehyde
formula: C9H10O3
kcf:
ATOM        12
            1   C8y C    19.0096  -15.4728
            2   C8y C    17.7849  -16.1844
            3   C8x C    19.0096  -14.0619
            4   O2a O    20.2152  -16.1653
            5   C8x C    16.5793  -15.4728
            6   O2a O    17.7784  -17.5760
            7   C8y C    17.7849  -13.3631
            8   C1a C    20.2215  -17.5631
            9   C8x C    16.5793  -14.0619
            10  C1a C    16.5728  -18.2748
            11  C4a C    17.7784  -11.9715
            12  O4a O    16.5728  -11.2725
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11   11  12 2
            12    7   9 1


entry: C02202
name: --- - Z-Phe-Phe-CHN2
formula: C25H28N4O
kcf:
ATOM        30
            1   C1c C    17.7759  -12.9995
            2   C1b C    16.5592  -12.2952
            3   C5a C    18.9809  -12.2952
            4   N1b N    17.7759  -14.4026
            5   C8y C    15.3484  -12.9995
            6   N1b N    20.4017  -13.0695
            7   O5a O    18.9809  -11.0381
            8   C1b C    16.5592  -15.0953
            9   C8x C    15.3484  -14.3967
            10  C8x C    14.1375  -12.2952
            11  C1c C    21.6184  -12.3710
            12  C8y C    16.5592  -16.4924
            13  C8x C    14.1375  -15.0953
            14  C8x C    12.9208  -12.9995
            15  C1b C    22.8294  -13.0755
            16  C1b C    21.6184  -10.9681
            17  C8x C    15.3425  -17.1910
            18  C8x C    17.7702  -17.1910
            19  C8x C    12.9208  -14.3967
            20  C8y C    22.8294  -14.4726
            21  N3a N    22.8351  -10.2752 #+
            22  C8x C    15.3425  -18.5882
            23  C8x C    17.7702  -18.5939
            24  C8x C    21.6184  -15.1653
            25  C8x C    24.0460  -15.1653
            26  N3a N    24.0460  -11.1838 #-
            27  C8x C    16.5535  -19.2868
            28  C8x C    21.6184  -16.5624
            29  C8x C    24.0460  -16.5624
            30  C8x C    22.8294  -17.2668
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10   11   6 1 #Up
            11    8  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   18  23 2
            23   20  24 2
            24   20  25 1
            25   21  26 3
            26   22  27 2
            27   24  28 1
            28   25  29 2
            29   28  30 2
            30   14  19 2
            31   23  27 1
            32   29  30 1


entry: C02203
name: --- - Z-Tyr-Leu-NHOH
formula: C21H29N3O3
kcf:
ATOM        27
            1   C1c C    -0.1724    0.7379
            2   C1b C    -0.7552    1.2345
            3   C5a C     0.5379    0.9897
            4   N1b N    -0.1724   -0.0103
            5   C8y C    -1.4000    0.8517
            6   N1b N     1.6103    0.6793
            7   O5a O     0.5483    1.6690
            8   C1b C    -0.8241   -0.3828
            9   C8x C    -1.4000    0.1000
            10  C8x C    -2.0483    1.2345
            11  C1c C     2.3172    0.9207
            12  C8y C    -0.8276   -1.1310
            13  C8x C    -2.0483   -0.2793
            14  C8x C    -2.7103    0.8517
            15  C1b C     2.9724    0.5241
            16  N1b N     2.3276    1.6724
            17  C8x C    -1.4793   -1.5069
            18  C8x C    -0.1828   -1.5069
            19  C8y C    -2.7103    0.1000
            20  C1c C     2.9621   -0.2241
            21  O1b O     3.3966    2.0862
            22  C8x C    -1.4862   -2.2552
            23  C8x C    -0.1793   -2.2552
            24  O1a O    -3.3586   -0.2759
            25  C1a C     3.6034   -0.6103
            26  C1a C     2.3034   -0.5897
            27  C8x C    -0.8310   -2.6310
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10   11   6 1 #Up
            11    8  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1
            26   22  27 1
            27   14  19 2
            28   23  27 2


entry: C02204
name: --- - alpha-D-Lyxose
formula: C5H10O5
kcf:
ATOM        10
            1   C1y C    18.4403  -15.4824
            2   C1y C    19.6631  -14.7717
            3   C1y C    17.2366  -14.7717
            4   O1a O    18.4403  -16.8781
            5   C1y C    19.6631  -13.3632
            6   O1a O    20.8733  -15.4696
            7   C1x C    17.2366  -13.3632
            8   O1a O    16.0265  -15.4631
            9   O2x O    18.4403  -12.6717
            10  O1a O    20.8668  -12.6652
BOND        10
            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 #Down
            10    7   9 1


entry: C02205
name: --- - alpha-D-Xylose
formula: C5H10O5
kcf:
ATOM        10
            1   C1y C    18.4458  -15.4736
            2   C1y C    19.6608  -14.7665
            3   C1y C    17.2306  -14.7665
            4   O1a O    18.4458  -16.8687
            5   C1y C    19.6608  -13.3714
            6   O1a O    20.8758  -15.4736
            7   C1x C    17.2306  -13.3714
            8   O1a O    16.0350  -15.4736
            9   O2x O    18.4458  -12.6706
            10  O1a O    20.8758  -12.6706
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7   9 1


entry: C02206
name: --- - alpha-Santonin
formula: C15H18O3
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        18
            1   C1y C    19.0159  -15.3129
            2   C2y C    17.8390  -14.6387
            3   C1y C    20.1925  -14.6387
            4   O7x O    19.0342  -16.7103
            5   C1z C    17.8390  -13.2903
            6   C2y C    16.6684  -15.3191
            7   C1x C    20.1803  -13.2780
            8   C1y C    21.3571  -15.3436
            9   C7x C    21.3179  -16.7103
            10  C1x C    19.0036  -12.6039
            11  C2x C    16.6684  -12.6222
            12  C1a C    17.8207  -11.8142
            13  C5x C    15.5100  -14.6387
            14  C1a C    16.6622  -16.7192
            15  C1a C    22.5155  -14.6755
            16  O7x O    22.5477  -17.5020
            17  C2x C    15.5100  -13.2903
            18  O5x O    14.3577  -15.2946
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    6  14 1
            14    8  15 1 #Down
            15    9  16 2
            16   11  17 2
            17   13  18 2
            18    7  10 1
            19    8   9 1
            20   13  17 1


entry: C02207
name: --- - beta-Alanopine
formula: C6H9NO4
kcf:
ATOM        11
            1   N2b N    18.6972  -13.8479
            2   C2c C    17.0462  -13.0040
            3   C1b C    19.8702  -14.5182
            4   C6a C    15.8795  -13.6804
            5   C1a C    17.0462  -11.6571
            6   C1b C    19.8702  -15.8714
            7   O6a O    14.7126  -13.0040
            8   O6a O    15.8795  -15.0334
            9   C6a C    21.0371  -16.5478
            10  O6a O    21.0371  -17.8947
            11  O6a O    22.2040  -15.8714
BOND        10
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2


entry: C02208
name: --- - beta-D-Fructan - beta-D-Levan
formula: (C6H10O5)n
kcf:
ATOM        13
            1   C1y C     0.9207    0.1414
            2   C1y C     0.6931   -0.5690
            3   O2x O     0.3172    0.5759
            4   C1b C     0.9138    0.8897
            5   Z   *     1.8793    0.1414
            6   C1y C    -0.0586   -0.5690
            7   O1a O     1.1310   -1.1690
            8   C1y C    -0.2793    0.1414
            9   O1a O     1.5586    1.2655
            10  O1a O    -0.4897   -1.1655
            11  C1b C    -0.9828    0.3759
            12  O1a O    -1.3621   -0.0897
            13  Z   *    -2.6103   -0.0897
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 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11   11  12 1
            12   12  13 1
            13    6   8 1


entry: C02209
name: --- - beta-D-Mannose
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C    -0.5414    0.5276
            2   C1y C    -0.5414   -0.3000
            3   O2x O     0.1690    0.9414
            4   C1b C    -1.2586    0.9414
            5   C1y C     0.1690   -0.7138
            6   O1a O    -1.2586   -0.7138
            7   C1y C     0.8897    0.5276
            8   O1a O    -1.8897    0.4034
            9   C1y C     0.8897   -0.3000
            10  O1a O     0.1690   -1.5414
            11  O1a O     1.6035    0.9414
            12  O1a O     1.6035   -0.7138
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Up
            12    7   9 1


entry: C02211
name: --- - tRNA precursor
formula: C10H17O10PR2(C5H8O6PR)n
kcf:
ATOM        36
            1   C1y C     0.0897   -0.3241
            2   C1y C    -0.1621    0.4448
            3   C1y C     0.9138   -0.3241
            4   O2b O    -0.4069   -1.0138
            5   O2x O     0.4862    0.9172
            6   C1b C    -0.9690    0.7069
            7   C1y C     1.1483    0.4345
            8   O1a O     1.4241   -1.0069
            9   P1b P    -0.4103   -1.8655
            10  O2b O    -1.1517    1.8655
            11  R   R     1.9241    0.6793
            12  O2b O     0.4414   -1.8655
            13  O1c O    -0.4138   -2.7138
            14  O3b O    -1.2621   -1.8621
            15  P1b P    -1.9448    1.8621
            16  C1b C     0.6138   -3.0241
            17  O2b O    -1.9379    2.6586
            18  O1c O    -1.9483    1.0621
            19  O3b O    -2.7414    1.8655
            20  C1y C     1.4241   -3.2862
            21  C1y C    -1.4724    3.3069
            22  C1y C     1.6724   -4.0586
            23  O2x O     2.0724   -2.8207
            24  C1y C    -1.7172    4.0690
            25  C1y C    -0.6483    3.3069
            26  C1y C     2.5000   -4.0586
            27  O1a O     1.1759   -4.7448
            28  C1y C     2.7310   -3.2966
            29  O2x O    -1.0759    4.5414
            30  C1b C    -2.4828    4.3103
            31  C1y C    -0.4103    4.0586
            32  O1a O    -0.1690    2.6586
            33  O1a O     2.9759   -4.7069
            34  R   R     3.5448   -3.0310
            35  O1a O    -3.0759    3.7690
            36  R   R     0.3690    4.2931
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1


entry: C02213
name: --- - (+)-cis-Sabinol
formula: C10H16O
kcf:
ATOM        11
            1   C1z C    10.6518  -10.4371
            2   C1y C    11.3415   -9.2405
            3   C1x C    11.3415  -10.0336
            4   C1x C     9.9656  -10.0336
            5   C1c C    10.6380  -11.0405
            6   C2y C    10.6518   -8.8440
            7   C1y C     9.9656   -9.2405
            8   C1a C     9.9415  -11.4164
            9   C1a C    11.3105  -11.4543
            10  C2a C    10.6518   -8.0474
            11  O1a O     9.2725   -8.8336
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1 #Up
            11    2   3 1
            12    6   7 1


entry: C02214
name: --- - (E)-Glutaconate - trans-Glutaconate - trans-Glutaconic acid - Glutaconic acid
formula: C5H6O4
kcf:
ATOM        9
            1   O6a O    13.3708  -11.2042
            2   C6a C    14.0875  -10.7875
            3   C2b C    14.8042  -11.2042
            4   C2b C    15.5208  -10.7875
            5   C1b C    16.2375  -11.2042
            6   C6a C    16.9542  -10.7875
            7   O6a O    17.6708  -11.2042
            8   O6a O    14.0875   -9.9583
            9   O6a O    16.9542   -9.9583
BOND        8
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 1
            5     6   7 1
            6     3   4 2
            7     2   8 2
            8     6   9 2


entry: C02216
name: --- - 1-Methyladenine
formula: C6H7N5
kcf:
ATOM        11
            1   C8y C    18.9975  -14.7629
            2   C8y C    18.9975  -16.0865
            3   C8y C    17.8482  -14.1131
            4   N5x N    21.2897  -14.7629
            5   N5x N    17.8482  -16.7544
            6   N4x N    20.1406  -16.7544
            7   N4y N    16.7172  -14.7629
            8   N2a N    17.8482  -12.8713
            9   C8x C    21.2897  -16.0865
            10  C8x C    16.7172  -16.0865
            11  C1a C    15.5860  -14.1131
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    7  11 1
            11    6   9 1
            12    7  10 1


entry: C02217
name: --- - 10-Oxodecanoate
formula: C10H18O3
kcf:
ATOM        13
            1   C1b C    19.0166  -15.1113
            2   C1b C    17.8067  -15.8126
            3   C1b C    20.2266  -15.8126
            4   C1b C    16.5904  -15.1113
            5   C1b C    21.4429  -15.1113
            6   C1b C    15.3805  -15.8126
            7   C1b C    22.6528  -15.8126
            8   C1b C    14.1705  -15.1113
            9   C6a C    23.8691  -15.1113
            10  C4a C    12.9542  -15.8126
            11  O6a O    25.0725  -15.8192
            12  O6a O    23.8627  -13.7147
            13  O4a O    11.7443  -15.1113
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 2


entry: C02218
name: --- - 2-Aminoacrylate - Dehydroalanine
formula: C3H5NO2
kcf:
ATOM        6
            1   C2c C    18.4100  -14.0680
            2   C6a C    18.4100  -15.4720
            3   C2a C    17.1993  -13.3725
            4   N1a N    19.6207  -13.3725
            5   O6a O    17.1929  -16.1675
            6   O6a O    19.6271  -16.1675
BOND        5
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2


entry: C02220
name: --- - 2-Aminomuconate - 2-Aminomuconic acid - o-Aminomuconate
formula: C6H7NO4
kcf:
ATOM        11
            1   C2b C     7.4917   -6.8417
            2   C2b C     7.4917   -7.8208
            3   C6a C     8.3454   -8.3125
            4   C6a C     9.1907   -7.3833
            5   C2c C     9.1907   -6.8417
            6   C2b C     8.3454   -6.3500
            7   O6a O     8.3433   -9.0746
            8   O6a O     9.0344   -7.9963
            9   O6a O     8.5346   -7.7625
            10  O6a O     9.8510   -7.7625
            11  N1a N     9.8513   -6.4631
BOND        10
            1     6   1 1
            2     3   7 2
            3     1   2 2
            4     3   8 1
            5     2   3 1
            6     4   9 1
            7     4   5 1
            8     4  10 2
            9     5   6 2
            10    5  11 1


entry: C02221
name: --- - 2-Cyanopyridine
formula: C6H4N2
kcf:
ATOM        8
            1   C8y C    18.4506  -15.1086
            2   C8x C    18.4506  -13.7014
            3   N5x N    17.2289  -15.8187
            4   C3b C    19.6532  -15.7994
            5   C8x C    17.2289  -13.0041
            6   C8x C    16.0263  -15.1086
            7   N3a N    20.8620  -16.4904
            8   C8x C    16.0263  -13.7014
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 3
            7     5   8 2
            8     6   8 1


entry: C02222
name: --- - 2-Maleylacetate - 4-Oxohex-2-enedioate - Maleylacetate
formula: C6H6O5
kcf:
ATOM        11
            1   C5a C    -0.4138   -0.5103
            2   C2b C    -1.0621   -0.1345
            3   C1b C     0.2379   -0.1345
            4   O5a O    -0.4138   -1.2621
            5   C2b C    -1.0621    0.6138
            6   C6a C     0.8862   -0.5103
            7   C6a C    -0.4138    0.9897
            8   O6a O     1.5345   -0.1345
            9   O6a O     0.8862   -1.2621
            10  O6a O    -0.4138    1.7379
            11  O6a O     0.2345    0.6103
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    7  11 2


entry: C02223
name: --- - 2-Methylbutanal - 2-Methylbutyraldehyde
formula: C5H10O
kcf:
ATOM        6
            1   C1c C    18.4100  -14.4200
            2   C1b C    17.2015  -13.7193
            3   C4a C    19.6185  -13.7193
            4   C1a C    18.4100  -15.8212
            5   C1a C    15.9867  -14.4200
            6   O4a O    20.8333  -14.4900
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2


entry: C02224
name: --- - 2-Methylcholine
formula: C6H16NO
kcf:
ATOM        8
            1   N1d N    17.2343  -14.8281 #+
            2   C1b C    18.4454  -15.5301
            3   C1a C    15.9533  -15.5301
            4   C1a C    17.2343  -13.4299
            5   C1a C    17.7371  -16.3196
            6   C1c C    19.6564  -14.8281
            7   C1a C    20.9432  -15.5301
            8   O1a O    19.6564  -13.4299
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     6   8 1


entry: C02225
formula: C7H10O7
name:
--- 
- 2-Methylcitrate
- 2-Hydroxybutane-1,2,3-tricarboxylate
- (2R,3S)-2-Hydroxybutane-1,2,3-tricarboxylate

kcf:
ATOM        14
            1   C1a C     7.0708  -10.6792
            2   C1c C     7.7875  -11.0875
            3   C1d C     8.5042  -10.6750
            4   C1b C     9.2167  -11.0833
            5   C6a C     9.9333  -10.6708
            6   O6a O    10.6500  -11.0792
            7   O6a O     9.9315   -9.8417
            8   C6a C     8.5024   -9.8458
            9   O1a O     7.7833  -10.2583
            10  C6a C     7.7893  -11.9167
            11  O6a O     7.0716  -12.3349
            12  O6a O     8.5089  -12.3318
            13  O6a O     9.2159   -9.4276
            14  O6a O     7.7828   -9.4307
BOND        13
            1     3   4 1
            2     3   8 1 #Up
            3     3   9 1 #Down
            4     4   5 1
            5     2  10 1 #Up
            6     2   3 1
            7    10  11 1
            8     5   6 1
            9    10  12 2
            10    1   2 1
            11    8  13 1
            12    5   7 2
            13    8  14 2


entry: C02226
name: --- - 2-Methylmaleate - Citraconate - Citraconic acid - Methylmaleic acid
formula: C5H6O4
kcf:
ATOM        9
            1   C2c C    19.7002  -15.4511
            2   C2b C    18.4896  -16.1529
            3   C6a C    19.7002  -14.0535
            4   C1a C    20.9875  -16.1529
            5   C6a C    17.1388  -15.4511
            6   O6a O    20.9175  -13.3580
            7   O6a O    18.4896  -13.3580
            8   O6a O    17.1388  -14.1935
            9   O6a O    15.9280  -16.1594
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2


entry: C02227
name: --- - 2-Naphthylamine - 2-Naphthalenamine - 2-Aminonaphthalene - beta-Naphthylamine
formula: C10H9N
kcf:
ATOM        11
            1   C8y C    17.7991  -14.0509
            2   C8y C    17.7991  -15.4509
            3   C8x C    19.0083  -13.3444
            4   C8x C    16.5836  -13.3636
            5   C8x C    19.0210  -16.1573
            6   C8x C    16.5836  -16.1636
            7   C8y C    20.2300  -14.0446
            8   C8x C    15.3872  -14.0509
            9   C8x C    20.2110  -15.5018
            10  C8x C    15.3872  -15.4509
            11  N1a N    21.4265  -13.3444
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7   9 2
            12    8  10 1


entry: C02229
name: --- - 3-Aminopropanal
formula: C3H7NO
kcf:
ATOM        5
            1   C1b C    18.4100  -14.4228
            2   C1b C    17.1984  -15.1188
            3   C4a C    19.6216  -15.1188
            4   N1a N    15.9805  -14.4228
            5   O4a O    20.8395  -14.4228
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2


entry: C02230
name: --- - 3-Methylguanine - 2-Amino-3,7-dihydro-3-methyl-6H-purin-6-one
formula: C6H7N5O
kcf:
ATOM        12
            1   C8y C     0.4138   -0.3448
            2   C8y C     0.4172    0.4828
            3   N4y N    -0.2931   -0.7552
            4   N4x N     1.2000   -0.6034
            5   C8y C    -0.2931    0.8966
            6   N5x N     1.2034    0.7345
            7   C8y C    -1.0103   -0.3414
            8   C1a C    -0.2931   -1.5793
            9   C8x C     1.6897    0.0655
            10  N5x N    -1.0103    0.4828
            11  O5x O    -0.2931    1.7207
            12  N1a N    -1.7241   -0.7552
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    6   9 2
            13    7  10 2


entry: C02231
name: --- - 3-Nitroacrylate
formula: C3H3NO4
kcf:
ATOM        8
            1   C6a C    20.4950  -14.1794
            2   C2b C    19.4730  -14.7721
            3   O6a O    21.5871  -14.7721
            4   O6a O    20.4950  -12.9996
            5   C2b C    18.4453  -14.1794
            6   N2b N    16.8251  -14.9188 #+
            7   O3a O    16.7715  -16.5770
            8   O0  O    15.4279  -14.0761 #-
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 2
            7     6   8 1


entry: C02232
name: --- - 3-Oxoadipyl-CoA
formula: C27H42N7O20P3S
kcf:
ATOM        58
            1   N4y N     0.1103    2.5517
            2   C1y C    -0.1621    1.4000
            3   C8y C    -1.0483    2.5517
            4   C8x C     0.1138    3.2241
            5   C1y C    -0.3655    0.7759
            6   O2x O    -0.7138    1.7966
            7   C8y C    -1.0483    3.2241
            8   N5x N    -1.6310    2.2138
            9   N5x N    -0.4690    3.5621
            10  C1y C    -1.0414    0.7759
            11  O1a O     0.0276    0.2379
            12  C1y C    -1.2517    1.4069
            13  C8y C    -1.6310    3.5552
            14  C8x C    -2.2069    2.5517
            15  O2b O    -1.3828    0.3000
            16  C1b C    -1.8724    1.6035
            17  N5x N    -2.2069    3.2241
            18  N1a N    -1.6310    4.2172
            19  P1b P    -2.0897    0.3034
            20  O2b O    -2.7828    1.1759
            21  O1c O    -2.0379    0.9345
            22  O1c O    -2.7379    0.2862
            23  O3b O    -2.0931   -0.3621
            24  P1b P    -3.8414    1.1621
            25  O2c O    -3.8414   -0.2414
            26  O1c O    -3.8345    1.8345
            27  O3b O    -4.5069    1.1724
            28  P1b P    -3.8379   -1.5966
            29  O2b O    -3.1448   -1.5828
            30  O1c O    -3.8483   -2.3828
            31  O3b O    -4.5034   -1.5862
            32  C1b C    -2.5724   -1.2517
            33  C1d C    -2.0000   -1.5828
            34  C1c C    -1.4241   -1.2517
            35  C1a C    -1.9828   -2.1724
            36  C1a C    -2.0138   -0.8966
            37  C5a C    -0.8483   -1.5828
            38  O1a O    -1.4241   -0.5862
            39  N1b N    -0.2759   -1.2517
            40  O5a O    -0.8483   -2.2483
            41  C1b C     0.3000   -1.5828
            42  C1b C     0.8759   -1.2517
            43  C5a C     1.4517   -1.5828
            44  N1b N     2.0241   -1.2517
            45  O5a O     1.4517   -2.2483
            46  C1b C     2.6000   -1.5828
            47  C1b C     3.1759   -1.2517
            48  S2a S     3.7483   -1.5828
            49  C5a C     4.3207   -1.2448
            50  C1b C     4.8931   -1.5793
            51  O5a O     4.3069   -0.5793
            52  C5a C     5.4690   -1.2448
            53  C1b C     6.0448   -1.5793
            54  O5a O     5.4690   -0.5828
            55  C1b C     6.6172   -1.2448
            56  C6a C     7.1931   -1.5793
            57  O6a O     7.1931   -2.2414
            58  O6a O     7.7690   -1.2448
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   56  58 2
            58    7   9 1
            59   10  12 1
            60   14  17 1


entry: C02233
name: --- - 3-Oxopentanoic acid - 3-Oxopentanoate
formula: C5H8O3
kcf:
ATOM        8
            1   C5a C    17.7897  -14.3997
            2   C1b C    19.0074  -13.7039
            3   C1b C    16.5783  -13.7039
            4   O5a O    17.7897  -15.8044
            5   C6a C    20.2188  -14.3997
            6   C1a C    15.3668  -14.3997
            7   O6a O    20.2188  -15.8044
            8   O6a O    21.4303  -13.7039
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2


entry: C02234
name: --- - 4-Cyanopyridine
formula: C6H4N2
kcf:
ATOM        8
            1   C8y C    18.4037  -14.7383
            2   C8x C    17.2070  -14.0317
            3   C8x C    19.6195  -14.0317
            4   C3b C    18.3973  -16.1197
            5   C8x C    17.2070  -12.6313
            6   C8x C    19.6195  -12.6313
            7   N3a N    18.4290  -17.5582
            8   N5x N    18.4037  -11.9376
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 3
            7     5   8 2
            8     6   8 1


entry: C02235
name: --- - 4-Nitrocatechol
formula: C6H5NO4
kcf:
ATOM        11
            1   C8y C    -0.1207   -0.4552
            2   C8x C     0.5345   -0.0724
            3   C8x C    -0.7724   -0.0724
            4   N2b N    -0.1241   -1.2069 #+
            5   C8y C     0.5345    0.6862
            6   C8x C    -0.7724    0.6862
            7   O3a O     0.6552   -1.7621
            8   O0  O    -0.8724   -1.7310 #-
            9   C8y C    -0.1207    1.0586
            10  O1a O     1.1828    1.0621
            11  O1a O    -0.1241    1.8103
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    9  11 1
            11    6   9 2


entry: C02236
name: --- - 4-Sulfobenzoate
formula: C7H6O5S
kcf:
ATOM        13
            1   C8y C    -0.0172   -0.6379
            2   C8x C    -0.7345   -0.2241
            3   C8x C     0.6966   -0.2241
            4   S4a S    -0.0138   -1.4621
            5   C8x C    -0.7345    0.6000
            6   C8x C     0.6966    0.6000
            7   O1d O     0.2000   -2.2586
            8   O3c O    -0.7310   -1.8759
            9   O3c O     0.7000   -1.8724
            10  C8y C    -0.0172    1.0138
            11  C6a C    -0.0138    1.8379
            12  O6a O     0.7000    2.2483
            13  O6a O    -0.7310    2.2517
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13    6  10 2


entry: C02237
name: --- - 5-Oxo-D-proline - D-Pyroglutamic acid - D-5-Pyrrolidone-2-carboxylic acid
formula: C5H7NO3
kcf:
ATOM        9
            1   C1y C    18.2972  -14.3602
            2   N1x N    18.2972  -15.6936
            3   C1x C    17.0151  -13.8090
            4   C6a C    19.4958  -13.6551
            5   C5x C    16.8292  -16.0525
            6   C1x C    16.1370  -14.8218
            7   O6a O    20.7072  -14.3474
            8   O6a O    19.4958  -12.2258
            9   O5x O    16.2716  -17.3281
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 2
            9     5   6 1


entry: C02238
name: --- - 5-Oxo-L-proline - L-Pyroglutamic acid - L-5-Pyrrolidone-2-carboxylic acid
formula: C5H7NO3
kcf:
ATOM        9
            1   C1y C    18.2972  -14.3602
            2   N1x N    18.2972  -15.6936
            3   C1x C    17.0151  -13.8090
            4   C6a C    19.4958  -13.6551
            5   C5x C    16.8292  -16.0525
            6   C1x C    16.1370  -14.8218
            7   O6a O    20.7072  -14.3474
            8   O6a O    19.4958  -12.2258
            9   O5x O    16.2716  -17.3281
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 2
            9     5   6 1


entry: C02240
name: --- - 5-Valerolactone - delta-Valerolactone - gamma-Valerolactone
formula: C5H8O2
kcf:
ATOM        7
            1   C7x C    18.9990  -15.4784
            2   C1x C    18.9990  -14.0726
            3   O7x O    17.7785  -16.1940
            4   O7x O    20.2001  -16.1748
            5   C1x C    17.7785  -13.3826
            6   C1x C    16.5775  -15.4784
            7   C1x C    16.5775  -14.0726
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   7 1


entry: C02241
name: --- - 7-Methyladenine
formula: C6H7N5
kcf:
ATOM        11
            1   C8y C    18.4422  -14.7739
            2   C8y C    18.4422  -16.0974
            3   N4y N    19.5913  -14.1121
            4   C8y C    17.2932  -14.1242
            5   N5x N    17.2932  -16.7653
            6   N5x N    20.7344  -16.0974
            7   C8x C    20.7344  -14.7739
            8   C1a C    19.5913  -12.8004
            9   N5x N    16.1621  -14.7739
            10  N1a N    17.2932  -12.8125
            11  C8x C    16.1621  -16.0974
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    6   7 2
            12    9  11 1


entry: C02242
name: --- - 7-Methylguanine
formula: C6H7N5O
kcf:
ATOM        12
            1   C8y C    18.9930  -16.3034
            2   C8y C    18.9930  -15.0006
            3   N5x N    17.8619  -16.9607
            4   N5x N    21.2495  -16.3034
            5   C8y C    17.8619  -14.3550
            6   N4y N    20.1183  -14.3489
            7   C8y C    16.7485  -16.3034
            8   C8x C    21.2495  -15.0006
            9   N4x N    16.7485  -15.0006
            10  O5x O    17.8619  -13.1398
            11  C1a C    20.0662  -12.8949
            12  N1a N    15.6292  -16.9430
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     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    6   8 1
            13    7   9 1


entry: C02243
name: --- - 8-Oxocoformycin
formula: C11H14N4O5
kcf:
ATOM        20
            1   N4y N    11.5467   -7.4807
            2   C8y C    10.7773   -7.2254
            3   C1y C    11.2424   -8.5579
            4   C8x C    12.0255   -6.8411
            5   C8y C    10.7876   -6.4147
            6   N2x N    10.1301   -7.7258
            7   O2x O    10.5848   -8.0824
            8   C1y C    10.9940   -9.3376
            9   N5x N    11.5639   -6.1766
            10  C5x C    10.1617   -5.9005
            11  C2x C     9.3400   -7.5332
            12  C1y C     9.9203   -8.5579
            13  C1y C    10.1721   -9.3376
            14  O1a O    11.4728   -9.9987
            15  C1x C     9.3682   -6.0613
            16  N1x N     9.0046   -6.7956
            17  C1b C     9.1440   -8.3026
            18  O1a O     9.6932   -9.9987
            19  O1a O     8.5395   -8.8484
            20  O5x O    10.3580   -5.1109
BOND        22
            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   11  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   12  13 1
            21   15  16 1
            22   10  20 2


entry: C02244
name: --- - Aliphatic amide
formula: CHNOR2
kcf:
ATOM        5
            1   C5a C    -0.2862    0.0000
            2   N1b N     0.4276   -0.4138
            3   O5a O    -0.2862    0.8241
            4   R   R    -1.0000   -0.4138
            5   R   R     1.1448    0.0000
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1


entry: C02245
name: --- - Alkyl sulfenate
formula: HSOR
kcf:
ATOM        3
            1   S4a S    18.3850  -14.4182
            2   O1d O    19.6703  -15.0107
            3   R   R    17.1748  -15.0910
BOND        2
            1     1   2 1
            2     1   3 1


entry: C02247
name: --- - Anthranilyl-CoA - 2-Aminobenzoyl-CoA
formula: C28H41N8O17P3S
kcf:
ATOM        57
            1   N4y N     0.3690    2.9000
            2   C1y C     0.0586    1.5966
            3   C8y C    -0.9414    2.9000
            4   C8x C     0.3724    3.6586
            5   C1y C    -0.1690    0.8931
            6   O2x O    -0.5621    2.0448
            7   C8y C    -0.9414    3.6586
            8   N5x N    -1.6000    2.5172
            9   N5x N    -0.2828    4.0379
            10  C1y C    -0.9345    0.8931
            11  O1a O     0.2724    0.2862
            12  C1y C    -1.1724    1.6069
            13  C8y C    -1.6000    4.0345
            14  C8x C    -2.2483    2.9000
            15  O2b O    -1.3172    0.3552
            16  C1b C    -1.8724    1.8276
            17  N5x N    -2.2483    3.6586
            18  N1a N    -1.6000    4.7828
            19  P1b P    -2.1172    0.3586
            20  O2b O    -2.9000    1.3448
            21  O1c O    -2.0586    1.0724
            22  O1c O    -2.8483    0.3414
            23  O3b O    -2.1207   -0.3931
            24  P1b P    -4.0966    1.3310
            25  O2c O    -4.0966   -0.2586
            26  O1c O    -4.0897    2.0897
            27  O3b O    -4.8483    1.3414
            28  P1b P    -4.0931   -1.7862
            29  O2b O    -3.3103   -1.7724
            30  O1c O    -4.1034   -2.6759
            31  O3b O    -4.8448   -1.7724
            32  C1b C    -2.6655   -1.3966
            33  C1d C    -2.0138   -1.7724
            34  C1c C    -1.3655   -1.3966
            35  C1a C    -2.0241   -2.4379
            36  C1a C    -2.0310   -0.9966
            37  C5a C    -0.7138   -1.7724
            38  O1a O    -1.3655   -0.6483
            39  N1b N    -0.0655   -1.3966
            40  O5a O    -0.7138   -2.5241
            41  C1b C     0.5828   -1.7724
            42  C1b C     1.2345   -1.3966
            43  C5a C     1.8828   -1.7724
            44  N1b N     2.5310   -1.3966
            45  O5a O     1.8828   -2.5207
            46  C1b C     3.1828   -1.7724
            47  C1b C     3.8310   -1.3966
            48  S2a S     4.4793   -1.7759
            49  C5a C     5.1276   -1.4000
            50  C8y C     5.7759   -1.7759
            51  O5a O     5.1310   -0.6483
            52  C8y C     6.4345   -1.3966
            53  C8x C     5.7759   -2.5241
            54  C8x C     7.0897   -1.7793
            55  N1a N     6.4345   -0.6448
            56  C8x C     6.4276   -2.9069
            57  C8x C     7.0862   -2.5379
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 2
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   56  57 2


entry: C02249
name: --- - Arachidonyl-CoA - Arachidonoyl-CoA - (5Z,8Z,11Z,14Z)-Icosatetraenoyl-CoA
formula: C41H66N7O17P3S
kcf:
ATOM        69
            1   N4y N    -0.9103    2.6241
            2   C1y C    -1.1552    1.5862
            3   C8y C    -1.9517    2.6241
            4   C8x C    -0.9069    3.2276
            5   O2x O    -1.6517    1.9414
            6   C1y C    -1.3379    1.0241
            7   C8y C    -1.9517    3.2276
            8   N5x N    -2.4759    2.3172
            9   N5x N    -1.4310    3.5310
            10  C1y C    -2.1379    1.5931
            11  C1y C    -1.9483    1.0241
            12  O1a O    -0.9862    0.5414
            13  C8y C    -2.4759    3.5241
            14  C8x C    -2.9931    2.6241
            15  C1b C    -2.6966    1.7690
            16  O2b O    -2.2517    0.5966
            17  N5x N    -2.9931    3.2276
            18  N1a N    -2.4793    4.1241
            19  O2b O    -3.5138    1.3828
            20  P1b P    -2.8897    0.6000
            21  P1b P    -4.4655    1.3724
            22  O1c O    -2.8414    1.1690
            23  O1c O    -3.4724    0.5862
            24  O3b O    -2.8931    0.0000
            25  O2c O    -4.4655    0.1103
            26  O1c O    -4.4621    1.9759
            27  O3b O    -5.0655    1.3828
            28  P1b P    -4.4621   -1.1069
            29  O2b O    -3.8414   -1.0966
            30  O1c O    -4.4724   -1.8138
            31  O3b O    -5.0621   -1.0966
            32  C1b C    -3.3241   -0.7966
            33  C1d C    -2.8069   -1.0966
            34  C1c C    -2.2897   -0.7966
            35  C1a C    -2.8138   -1.6276
            36  C1a C    -2.8207   -0.4793
            37  C5a C    -1.7724   -1.0966
            38  O1a O    -2.2897   -0.2000
            39  N1b N    -1.2552   -0.7966
            40  O5a O    -1.7724   -1.6931
            41  C1b C    -0.7379   -1.0966
            42  C1b C    -0.2207   -0.7966
            43  C5a C     0.2931   -1.0966
            44  N1b N     0.8103   -0.7966
            45  O5a O     0.2966   -1.6931
            46  C1b C     1.3276   -1.0966
            47  C1b C     1.8448   -0.7966
            48  S2a S     2.3621   -1.0966
            49  C5a C     2.8517   -0.7552
            50  C1b C     3.4241   -1.1379
            51  O5a O     2.8517   -0.1586
            52  C1b C     3.9793   -0.7552
            53  C1b C     4.6207   -1.1379
            54  C2b C     5.0034   -0.8069
            55  C2b C     5.6000   -0.8138
            56  C1b C     5.9586   -1.1862
            57  C2b C     6.3207   -0.8172
            58  C2b C     6.8793   -0.8103
            59  C1b C     7.2103   -1.3552
            60  C2b C     6.8310   -1.8862
            61  C2b C     6.2931   -1.8828
            62  C1b C     5.9379   -1.5655
            63  C2b C     5.5897   -1.8621
            64  C2b C     4.9759   -1.8690
            65  C1b C     4.5966   -1.5690
            66  C1b C     4.0000   -1.9276
            67  C1b C     3.4793   -1.6379
            68  C1b C     2.9655   -1.9448
            69  C1a C     2.4448   -1.6552
BOND        71
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    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 2
            55   55  56 1
            56   56  57 1
            57   57  58 2
            58   58  59 1
            59   59  60 1
            60   60  61 2
            61   61  62 1
            62   62  63 1
            63   63  64 2
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69    7   9 1
            70   10  11 1
            71   14  17 1


entry: C02252
name: --- - Arylhydroxamate
formula: NH2OR
kcf:
ATOM        3
            1   N1b N    18.3767  -14.4700
            2   O1b O    19.9211  -15.3978
            3   R   R    16.7222  -15.2162
BOND        2
            1     1   2 1
            2     1   3 1


entry: C02253
name: --- - Benzoylagmatine
formula: C12H18N4O
kcf:
ATOM        17
            1   C8y C    14.5888  -15.0936
            2   C5a C    15.7684  -14.4098
            3   C8x C    14.5888  -16.4741
            4   C8x C    13.3904  -14.4160
            5   N1b N    15.7558  -13.0421
            6   O5a O    16.9480  -15.0874
            7   C8x C    13.3904  -17.1704
            8   C8x C    12.2108  -15.0936
            9   C1b C    16.9354  -12.3581
            10  C8x C    12.2108  -16.4741
            11  C1b C    18.1212  -13.0421
            12  C1b C    19.3008  -12.3581
            13  C1b C    20.4866  -13.0421
            14  N1b N    22.1346  -12.3958
            15  C2c C    23.3142  -13.0796
            16  N1a N    24.4938  -12.3958
            17  N2a N    23.3142  -14.4411
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    8  10 1


entry: C02255
name: --- - CDP-acylglycerol - 1-Acyl-sn-glycero-3-cytidine-5'-diphosphate
formula: C13H20N3O14P2R
kcf:
ATOM        33
            1   C1y C    24.9646  -16.7912
            2   N4y N    25.8303  -14.5073
            3   O2x O    23.8352  -15.9755
            4   C1y C    24.5505  -18.0774
            5   C8y C    24.6384  -13.8108
            6   C8x C    27.0289  -13.8359
            7   C1y C    22.7309  -16.7723
            8   C1y C    23.1638  -18.0774
            9   O1a O    25.3598  -19.1754
            10  N5x N    24.6384  -12.4494
            11  O5x O    23.4524  -14.4885
            12  C8x C    27.0225  -12.4494
            13  C1b C    21.4321  -16.3707
            14  O1a O    22.3796  -19.1879
            15  C8y C    25.8303  -11.7528
            16  O2b O    20.0644  -16.3707
            17  N1a N    25.8367  -10.5313
            18  P1b P    18.7028  -16.3707
            19  O2c O    17.3350  -16.3707
            20  O1c O    18.7028  -17.7323
            21  O3b O    18.7028  -15.0029
            22  P1b P    15.9671  -16.3707
            23  O2b O    14.6057  -16.3707
            24  O1c O    15.9545  -17.7323
            25  O3b O    15.9671  -15.0029
            26  C1b C    13.4322  -17.0672
            27  C1c C    13.4574  -18.4350
            28  C1b C    12.2841  -19.1377
            29  O1a O    14.6495  -19.1000
            30  O7a O    11.0919  -18.4727
            31  C7a C    11.0732  -17.1049
            32  O7a O     9.8748  -16.4460
            33  R   R    12.2464  -16.4084
BOND        34
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   30  31 1
            31   31  32 2
            32   31  33 1
            33    7   8 1
            34   12  15 1


entry: C02256
name: --- - Castanospermine
formula: C8H15NO4
kcf:
ATOM        13
            1   N1y N    19.0540  -16.1393
            2   C1y C    19.0282  -14.8382
            3   C1x C    17.9399  -16.8156
            4   C1x C    21.3081  -16.1643
            5   C1y C    17.8884  -14.2071
            6   C1y C    20.1425  -14.1621
            7   C1y C    16.7935  -16.1843
            8   C1x C    21.2823  -14.7932
            9   C1y C    16.7677  -14.8834
            10  O1a O    17.9518  -12.7267
            11  O1a O    20.1867  -12.7645
            12  O1a O    15.6398  -16.8669
            13  O1a O    15.5440  -14.2071
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Up
            11    7  12 1 #Down
            12    9  13 1 #Up
            13    6   8 1
            14    7   9 1


entry: C02257
name: --- - Cereal D-glucan
formula: (C6H10O5)n
kcf:
ATOM        13
            1   C1y C    -0.7552    0.3552
            2   O2x O    -0.1103    0.7276
            3   C1x C    -0.7552   -0.3897
            4   C1b C    -1.3897    0.7276
            5   C1y C     0.5345    0.3552
            6   C1y C    -0.1103   -0.7690
            7   Z   *    -2.0172   -1.0241
            8   O1a O    -1.3897    1.4621
            9   C1y C     0.5345   -0.3897
            10  O1a O     1.1690    0.7276
            11  O1a O    -0.1138   -1.5035
            12  O1a O     1.1724   -0.7586
            13  Z   *     2.3586    0.5379
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1


entry: C02258
name: --- - Choloyl-taurine
formula: C25H43NO8S
kcf:
ATOM        35
            1   C1y C    24.0450  -25.2011
            2   C1y C    25.1660  -24.5605
            3   C1y C    22.8472  -24.5733
            4   C1y C    24.0578  -26.4439
            5   C1z C    25.1532  -23.1570
            6   C1x C    27.5433  -24.5477
            7   C1z C    21.6548  -25.2139
            8   C1x C    22.8407  -23.2345
            9   C1x C    22.8599  -27.2640
            10  O1a O    25.2366  -27.2574
            11  C1y C    26.3192  -22.5489
            12  C1y C    24.0003  -22.5617
            13  C1a C    25.1924  -21.4966
            14  C1x C    27.4851  -23.2153
            15  C1y C    21.7003  -26.5849
            16  C1x C    20.5215  -24.5861
            17  C1a C    21.6817  -23.6572
            18  C1c C    26.2935  -21.2550
            19  O1a O    22.9564  -21.6763
            20  C1x C    20.5343  -27.2768
            21  C1x C    19.3877  -25.0987
            22  C1b C    27.5171  -20.4477
            23  C1a C    25.1411  -20.0802
            24  C1y C    19.4395  -26.5977
            25  C1b C    28.7279  -21.1396
            26  O1a O    18.2353  -27.3024
            27  C5a C    29.9258  -20.4349
            28  N1b N    31.7451  -21.1396
            29  O5a O    29.9066  -19.1345
            30  C1b C    32.9495  -20.4477
            31  O2a O    34.1539  -21.1461
            32  S4a S    35.4800  -21.1396
            33  O1d O    36.8764  -21.1333
            34  O3c O    35.4800  -19.7431
            35  O3c O    35.4800  -22.6452
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34   32  35 2
            35    8  12 1
            36    9  15 1
            37   11  14 1
            38   21  24 1


entry: C02261
formula: C4H9NO2
name:
--- 
- D-2-Aminobutyrate
- D-2-Aminobutyric acid
- D-2-Aminobutanoic acid
- (R)-2-Aminobutanoic acid

kcf:
ATOM        7
            1   C1c C    18.5306  -15.0566
            2   C6a C    19.8634  -14.5275
            3   C1b C    17.2295  -14.5339
            4   N1a N    18.5178  -16.4150
            5   O6a O    20.9920  -15.3375
            6   O6a O    19.8634  -13.2138
            7   C1a C    15.9796  -15.1460
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: C02262
name: --- - D-Galactosamine - D-Chondrosamine - 2-Amino-2-deoxy-D-galactose
formula: C6H13NO5
kcf:
ATOM        12
            1   C1y C    -0.5448    0.5276
            2   C1y C    -0.5448   -0.3000
            3   O2x O     0.1690    0.9448
            4   C1b C    -1.2586    0.9448
            5   C1y C     0.1690   -0.7172
            6   O1a O    -1.2586   -0.7172
            7   C1y C     0.8897    0.5276
            8   O1a O    -1.8897    0.4069
            9   C1y C     0.8897   -0.3000
            10  O1a O     0.1724   -1.5448
            11  O1a O     1.6069    0.9448
            12  N1a N     1.6069   -0.7172
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1


entry: C02264
name: --- - D-Glucose oxime
formula: C6H13NO6
kcf:
ATOM        13
            1   C1c C    -0.1103   -0.1897
            2   C1c C     0.6069    0.2207
            3   C1c C    -0.8276    0.2207
            4   O1a O    -0.1103   -1.0138
            5   C1c C     1.3276   -0.1897
            6   O1a O     0.6069    1.0483
            7   C2b C    -1.5483   -0.1897
            8   O1a O    -0.8276    1.0483
            9   C1b C     2.0448    0.2207
            10  O1a O     1.3276   -1.0138
            11  N2b N    -2.2655    0.2207
            12  O1a O     2.7586   -0.1897
            13  O1b O    -2.9793   -0.1897
BOND        12
            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 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    9  12 1
            12   11  13 1


entry: C02265
name: --- - D-Phenylalanine - D-alpha-Amino-beta-phenylpropionic acid
formula: C9H11NO2
kcf:
ATOM        12
            1   C8y C     0.5345    0.1034
            2   C1b C    -0.1793    0.5172
            3   C8x C     0.5345   -0.7241
            4   C8x C     1.2517    0.5172
            5   C1c C    -0.8931    0.1000
            6   C8x C     1.2517   -1.1345
            7   C8x C     1.9655    0.1034
            8   C6a C    -1.6069    0.5172
            9   N1a N    -0.8931   -0.7207
            10  C8x C     1.9655   -0.7241
            11  O6a O    -2.3207    0.1000
            12  O6a O    -1.6069    1.3414
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 #Up
            9     6  10 2
            10    8  11 1
            11    8  12 2
            12    7  10 1


entry: C02266
name: --- - D-Xylonolactone - D-Xylono-1,5-lactone
formula: C5H8O5
kcf:
ATOM        10
            1   C1y C    18.4468  -15.4697
            2   C1y C    19.6632  -14.7654
            3   C1y C    17.2365  -14.7782
            4   O1a O    18.4468  -16.8654
            5   C7x C    19.6697  -13.3631
            6   O1a O    20.8669  -15.4632
            7   C1x C    17.2237  -13.3759
            8   O1a O    16.0329  -15.4825
            9   O7x O    18.4403  -12.6651
            10  O7x O    20.8734  -12.6651
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    7   9 1


entry: C02267
name: --- - Deoxycoformycin - Pentostatin
formula: C11H16N4O4
kcf:
ATOM        19
            1   C1y C    25.8082  -19.7660
            2   O2x O    24.9619  -20.8954
            3   C1y C    25.7744  -22.0491
            4   C1y C    27.1229  -21.6330
            5   C1x C    27.1438  -20.2219
            6   C1x C    21.6595  -15.9761
            7   C1y C    23.0220  -15.6940
            8   C8y C    24.1011  -16.5797
            9   C8y C    24.0799  -17.9651
            10  N1x N    21.0323  -17.2325
            11  N2x N    22.9798  -18.8278
            12  C2x C    21.6226  -18.4974
            13  N4y N    25.3910  -18.4135
            14  C8x C    26.2224  -17.3050
            15  N5x N    25.4253  -16.1717
            16  O1a O    24.0088  -14.7074
            17  C1b C    25.3179  -23.3856
            18  O1a O    28.2403  -22.4704
            19  O1a O    23.9258  -23.6598
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     8   9 2
            7     6  10 1
            8     9  11 1
            9     7   8 1
            10   10  12 1
            11    6   7 1
            12   11  12 2
            13    9  13 1
            14   13  14 1
            15   14  15 2
            16    8  15 1
            17    7  16 1 #Up
            18    1  13 1 #Up
            19    3  17 1 #Up
            20    4  18 1 #Down
            21   17  19 1


entry: C02269
name: --- - Deoxynucleoside - 2'-Deoxynucleoside
formula: C5H9O3R
kcf:
ATOM        9
            1   C1y C    -0.3379    0.2586
            2   C1y C    -0.0897   -0.5276
            3   O2x O     0.3241    0.7379
            4   C1b C    -1.1172    0.5138
            5   C1x C     0.7414   -0.5276
            6   O1a O    -0.5724   -1.1931
            7   C1y C     0.9966    0.2586
            8   O1a O    -1.7310   -0.0379
            9   R   R     1.7828    0.5172
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: C02270
name: --- - Depurinated DNA
formula: C10H17O8PR2(C5H8O5PR)n
kcf:
ATOM        33
            1   C1y C    -0.0483    0.3690
            2   C1y C     0.2069   -0.4103
            3   O2x O     0.6069    0.8448
            4   C1b C    -0.8690    0.6310
            5   C1x C     1.0414   -0.4103
            6   O2b O    -0.2966   -1.1103
            7   C1y C     1.2759    0.3552
            8   O2b O    -1.0483    1.8035
            9   P1b P    -0.3000   -1.9690
            10  R   R     2.0655    0.6034
            11  P1b P    -1.8517    1.8000
            12  O2b O     0.5621   -1.9690
            13  O1c O    -0.3034   -2.8310
            14  O3b O    -1.1586   -1.9655
            15  O2b O    -1.8448    2.6034
            16  O1c O    -1.8552    0.9897
            17  O3b O    -2.6586    1.8035
            18  C1b C     0.7345   -3.1414
            19  C1y C    -1.3724    3.2621
            20  C1y C     1.5552   -3.4069
            21  C1y C    -1.6241    4.0310
            22  C1x C    -0.5379    3.2621
            23  O2x O     2.2138   -2.9310
            24  C1y C     1.8069   -4.1862
            25  O2x O    -0.9690    4.5069
            26  C1b C    -2.3931    4.2759
            27  C1y C    -0.3000    4.0207
            28  C1y C     2.8793   -3.4172
            29  C1x C     2.6448   -4.1862
            30  O1a O     1.3000   -4.8793
            31  O1a O    -2.9966    3.7276
            32  R   R     0.4897    4.2586
            33  R   R     3.6966   -3.1483
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   19  15 1 #Down
            19   20  18 1 #Up
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1 #Up
            33    5   7 1
            34   25  27 1
            35   28  29 1


entry: C02271
name: --- - Dichloromethane - Methylene chloride - Methylene dichloride
formula: CH2Cl2
kcf:
ATOM        3
            1   C1b C    18.4800  -15.1003
            2   X   Cl   19.6212  -14.3981
            3   X   Cl   17.1988  -14.3981
BOND        2
            1     1   2 1
            2     1   3 1


entry: C02272
name: --- - Diethyl sulfide - Ethyl sulfide - Ethyl thioether - Diethyl thioether
formula: C4H10S
kcf:
ATOM        5
            1   S2a S    18.4100  -14.4228
            2   C1b C    17.1984  -15.1188
            3   C1b C    19.6216  -15.1188
            4   C1a C    15.9805  -14.4228
            5   C1a C    20.8395  -14.4228
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1


entry: C02273
name: --- - Digalacturonate - Digalacturonic acid
formula: C12H18O13
kcf:
ATOM        25
            1   C1y C    20.3813  -13.9105
            2   C1y C    20.3813  -12.5150
            3   O2a O    19.0388  -14.7578
            4   C1y C    21.5902  -14.6178
            5   O2x O    21.5902  -11.8142
            6   C6a C    19.1659  -11.8142
            7   C1y C    17.8298  -15.4588
            8   C1y C    22.8119  -13.9105
            9   O1a O    21.5902  -16.0133
            10  C1y C    22.8119  -12.5150
            11  O6a O    19.1723  -10.4123
            12  O6a O    17.9569  -12.5150
            13  O2x O    16.6079  -14.7578
            14  C1y C    17.8298  -16.8543
            15  O1a O    24.0274  -14.6178
            16  O1a O    24.0209  -11.8142
            17  C1y C    15.3989  -15.4588
            18  C1y C    16.6079  -17.5616
            19  O1a O    19.0451  -17.5616
            20  C1y C    15.3989  -16.8543
            21  C6a C    14.1901  -14.7578
            22  O1a O    16.6079  -18.9571
            23  O1a O    14.2030  -17.5616
            24  O6a O    14.1901  -13.3625
            25  O6a O    12.9746  -15.4588
BOND        26
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1 #Up
            22   20  23 1 #Up
            23   21  24 1
            24   21  25 2
            25    8  10 1
            26   18  20 1


entry: C02274
name: --- - Dihydrocoumarin - 3,4-Dihydrocoumarin
formula: C9H8O2
kcf:
ATOM        11
            1   C8y C    -0.1690    0.3138
            2   C8y C    -0.1690   -0.4448
            3   O7x O     0.4931    0.6931
            4   C8x C    -0.8276    0.6966
            5   C1x C     0.4897   -0.8310
            6   C8x C    -0.8276   -0.8207
            7   C7x C     1.0828    0.3000
            8   C8x C    -1.4759    0.3138
            9   C1x C     1.0759   -0.4655
            10  C8x C    -1.4759   -0.4448
            11  O7x O     1.8069    0.6897
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    7   9 1
            12    8  10 1


entry: C02277
name: --- - 1-Dodecanol - Dodecylalcohol - Dodecyl alcohol - Lauryl alcohol
formula: C12H26O
kcf:
ATOM        13
            1   C1b C    18.4100  -15.0917
            2   C1b C    17.2004  -14.3905
            3   C1b C    19.6196  -14.3905
            4   C1b C    15.9844  -15.0917
            5   C1b C    20.8356  -15.0917
            6   C1b C    14.7748  -14.3905
            7   C1b C    22.0452  -14.3905
            8   C1b C    13.5651  -15.0917
            9   C1b C    23.2549  -15.0917
            10  C1b C    12.3491  -14.3905
            11  C1b C    24.4709  -14.3905
            12  C1a C    11.1395  -15.0917
            13  O1a O    25.6805  -15.0917
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1


entry: C02278
name: --- - Dodecylaldehyde - Dodecyl aldehyde - Dodecanal - Lauraldehyde
formula: C12H24O
kcf:
ATOM        13
            1   C1b C    18.4100  -15.0917
            2   C1b C    17.2004  -14.3905
            3   C1b C    19.6196  -14.3905
            4   C1b C    15.9844  -15.0917
            5   C1b C    20.8356  -15.0917
            6   C1b C    14.7748  -14.3905
            7   C1b C    22.0452  -14.3905
            8   C1b C    13.5651  -15.0917
            9   C1b C    23.2549  -15.0917
            10  C1b C    12.3491  -14.3905
            11  C4a C    24.4709  -14.3905
            12  C1a C    11.1395  -15.0917
            13  O4a O    25.6805  -15.0917
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 2


entry: C02280
name: --- - GDP-L-galactose
formula: C16H25N5O16P2
kcf:
ATOM        39
            1   N4y N    26.4680  -13.4672
            2   C8y C    25.1522  -13.0517
            3   C1y C    25.5237  -15.5826
            4   C8x C    27.3431  -12.3717
            5   C8y C    25.1522  -11.6666
            6   N5x N    23.9559  -13.7506
            7   O2x O    24.3904  -14.7641
            8   C1y C    25.1082  -16.8668
            9   N5x N    26.4742  -11.2385
            10  C8y C    23.9559  -10.9803
            11  C8y C    22.7660  -13.0517
            12  C1y C    23.2950  -15.5638
            13  C1y C    23.7355  -16.8668
            14  O1a O    25.9203  -17.8987
            15  N4x N    22.7660  -11.6666
            16  O5x O    23.9497   -9.7541
            17  N1a N    21.7162  -13.6616
            18  C1b C    21.9917  -15.1482
            19  O1a O    22.9486  -17.9113
            20  O2b O    20.7955  -15.8218
            21  P1b P    19.4292  -15.8218
            22  O2c O    18.0568  -15.8218
            23  O1c O    19.4608  -17.1622
            24  O3b O    19.4356  -14.5193
            25  P1b P    16.6905  -15.8218
            26  O2b O    15.3181  -15.8218
            27  O1c O    16.6521  -17.1550
            28  O3b O    16.6269  -14.5193
            29  C1y C    14.1344  -16.5081
            30  O2x O    12.9383  -15.8218
            31  C1y C    14.1344  -17.8743
            32  C1y C    11.7483  -16.5081
            33  C1y C    12.9383  -18.5604
            34  O1a O    15.3181  -18.5604
            35  C1y C    11.7483  -17.8743
            36  C1b C    10.5774  -15.8218
            37  O1a O    12.9383  -19.8567
            38  O1a O    10.5774  -18.5604
            39  O1a O     9.5322  -16.7095
BOND        42
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   32  36 1 #Down
            36   33  37 1 #Down
            37   35  38 1 #Down
            38   36  39 1
            39    5   9 1
            40   11  15 1
            41   12  13 1
            42   33  35 1


entry: C02282
name: --- - Glutaminyl-tRNA - L-Glutaminyl-tRNA(Gln) - Glutaminyl-tRNA(Gln) - Gln-tRNA(Gln)
formula: C20H29N7O12PR(C5H8O6PR)n
kcf:
ATOM        54
            1   C1c C    17.4018  -19.3945
            2   C1b C    18.1018  -18.9566
            3   C7a C    16.6742  -19.0048
            4   N1a N    17.4259  -20.2186
            5   C1b C    18.8294  -19.3462
            6   O7a O    15.9914  -19.4738
            7   O7a O    16.6428  -18.1807
            8   C5a C    19.5294  -18.9117
            9   N1a N    20.2569  -19.3014
            10  O5a O    19.5435  -18.0876
            11  N4y N    17.1622  -16.1967
            12  C8y C    17.7926  -16.6306
            13  C8x C    17.4484  -15.3733
            14  C8y C    18.5236  -16.0967
            15  N5x N    17.8719  -17.4677
            16  N5x N    18.3030  -15.3768
            17  C8y C    19.2643  -16.4202
            18  C8x C    18.6539  -17.8160
            19  N5x N    19.3608  -17.2988
            20  N1a N    19.9152  -15.9306
            21  C1y C    12.6694  -13.9079
            22  C1y C    12.4177  -13.1534
            23  C1y C    13.4755  -13.9079
            24  O2b O    12.1004  -14.9417
            25  O2x O    13.0591  -12.6845
            26  C1b C    12.0315  -12.3473
            27  C1y C    13.7059  -13.1638
            28  O1a O    13.9514  -14.5492
            29  P1b P    12.1004  -15.7409
            30  O2b O    11.2391  -12.3473
            31  R   R    14.4672  -12.9266
            32  O2b O    13.6887  -15.7478
            33  O1c O    12.1004  -16.5299
            34  O3b O    11.3115  -15.7409
            35  P1b P     9.9198  -12.3473
            36  C1b C    14.5810  -15.7478
            37  O2b O     9.9198  -11.5549
            38  O1c O     9.9198  -13.1431
            39  O3b O     9.1275  -12.3473
            40  C1y C    15.1259  -16.5436
            41  C1y C     9.9198  -10.7625
            42  C1y C    15.3699  -17.2982
            43  O2x O    15.7630  -16.0781
            44  C1y C     9.6716  -10.0046
            45  C1y C    10.7294  -10.7625
            46  C1y C    16.1831  -17.2982
            47  O1a O    14.9301  -17.9893
            48  C1y C    16.4148  -16.5540
            49  O2x O    10.3087   -9.5484
            50  C1b C     9.2964   -9.2484
            51  C1y C    10.9639  -10.0150
            52  O1a O    11.2012  -11.3997
            53  O1a O     8.5074   -9.2484
            54  R   R    11.7253   -9.7770
BOND        58
            1    12  15 1
            2    13  16 2
            3    14  17 1
            4    15  18 2
            5    17  19 2
            6    17  20 1
            7    14  16 1
            8    18  19 1
            9     1   2 1
            10    1   3 1
            11    1   4 1 #Down
            12    2   5 1
            13    3   6 2
            14    3   7 1
            15    5   8 1
            16    8   9 1
            17    8  10 2
            18   11  12 1
            19   11  13 1
            20   12  14 2
            21   21  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   23  28 1 #Down
            28   24  29 1
            29   26  30 1
            30   27  31 1 #Up
            31   29  32 1
            32   29  33 1
            33   29  34 2
            34   30  35 1
            35   32  36 1
            36   35  37 1
            37   35  38 1
            38   35  39 2
            39   40  36 1 #Up
            40   41  37 1 #Down
            41   40  42 1
            42   40  43 1
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   44  49 1
            49   44  50 1 #Up
            50   45  51 1
            51   45  52 1 #Down
            52   46   7 1 #Down
            53   48  11 1 #Up
            54   50  53 1
            55   51  54 1 #Up
            56   25  27 1
            57   46  48 1
            58   49  51 1


entry: C02283
name: --- - Glycyrrhetinate - Enoxolone - Glycyrrhetinic acid
formula: C30H46O4
kcf:
ATOM        34
            1   C1x C     5.0400  -10.6400
            2   C1y C     5.0400  -12.0400
            3   C1z C     6.2524  -12.7400
            4   C1y C     7.4649  -12.0400
            5   C1z C     7.4649  -10.6400
            6   C1x C     6.2524   -9.9400
            7   C1x C     8.6773  -12.7400
            8   C1x C     9.8897  -12.0400
            9   C1z C     9.8897  -10.6400
            10  C1y C     8.6773   -9.9400
            11  C1z C    11.1022   -9.9400
            12  C2y C    11.1022   -8.5400
            13  C2x C     9.8897   -7.8400
            14  C5x C     8.6773   -8.5400
            15  C1x C    12.3146  -10.6400
            16  C1x C    13.5270   -9.9400
            17  C1z C    13.5270   -8.5400
            18  C1y C    12.3146   -7.8400
            19  C1x C    14.7395   -7.8400
            20  C1x C    14.7395   -6.4400
            21  C1z C    13.5270   -5.7400
            22  C1x C    12.3146   -6.4400
            23  C6a C    14.7395   -5.0400
            24  O6a O    14.7395   -3.6400
            25  C1a C    12.3146   -5.0400
            26  O1a O     3.8276  -12.7400
            27  C1a C     7.4649   -9.2400
            28  C1a C    11.1022  -11.3400
            29  C1a C    14.7395   -9.2400
            30  C1a C    11.8246   -9.1000
            31  C1a C     5.2625  -14.4299
            32  C1a C     7.2424  -14.4299
            33  O5x O     7.4669   -7.8412
            34  O6a O    15.9746   -5.7534
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   21  23 1 #Up
            28   23  24 2
            29   21  25 1 #Down
            30    2  26 1 #Up
            31    5  27 1 #Up
            32    9  28 1 #Up
            33   17  29 1 #Up
            34   11  30 1 #Down
            35    3  31 1
            36    3  32 1
            37   14  33 2
            38   23  34 1


entry: C02284
name: --- - Glycyrrhizinate - Glycyrrhizin - Glycyrrhizic acid
formula: C42H62O16
comment: Glycyrrhizin: major constituent of Glycyrrhiza glabra
kcf:
ATOM        58
            1   C1x C    29.4700  -17.3600
            2   C1y C    29.4700  -18.7600
            3   C1z C    30.6600  -19.4600
            4   C1y C    31.9200  -18.7600
            5   C1z C    31.9200  -17.3600
            6   C1x C    30.6600  -16.6600
            7   C1x C    33.1100  -19.4600
            8   C1x C    34.3000  -18.7600
            9   C1z C    34.3000  -17.3600
            10  C1y C    33.1100  -16.6600
            11  C1z C    35.5600  -16.6600
            12  C2y C    35.5600  -15.2600
            13  C2x C    34.3000  -14.5600
            14  C5x C    33.1100  -15.2600
            15  C1x C    36.7500  -17.3600
            16  C1x C    37.9400  -16.6600
            17  C1z C    37.9400  -15.2600
            18  C1y C    36.7500  -14.5600
            19  C1x C    39.2000  -14.5600
            20  C1x C    39.2000  -13.1600
            21  C1z C    37.9400  -12.4600
            22  C1x C    36.7500  -13.1600
            23  O2a O    28.2800  -16.6600
            24  C1y C    27.0200  -17.3600
            25  C1y C    27.0200  -18.7600
            26  O2a O    28.2800  -19.4600
            27  C1y C    25.8300  -16.6600
            28  C1y C    24.6400  -17.3600
            29  C1y C    24.6400  -18.7600
            30  O2x O    25.8300  -19.4600
            31  C6a C    39.2000  -11.7600
            32  O6a O    39.2000  -10.3600
            33  C1a C    36.7500  -11.7600
            34  O6a O    40.3900  -12.4600
            35  C1a C    39.2000  -15.9600
            36  C1a C    35.5600  -18.0600
            37  C1a C    31.9200  -15.9600
            38  C1a C    36.1900  -15.8900
            39  O5x O    31.9200  -14.5600
            40  C6a C    23.4500  -19.4600
            41  O1a O    25.8300  -15.2600
            42  O1a O    23.4500  -16.6600
            43  C1y C    28.2800  -14.2800
            44  O2x O    29.4700  -13.5800
            45  C1y C    29.4700  -12.1800
            46  C1y C    28.2800  -11.4800
            47  C1y C    27.0200  -12.1800
            48  C1y C    27.0200  -13.5800
            49  O1a O    25.8300  -11.4800
            50  C6a C    30.6600  -11.4800
            51  O1a O    28.2800  -10.0800
            52  O1a O    25.8300  -14.2800
            53  O6a O    22.2600  -18.7600
            54  O6a O    23.4500  -20.8600
            55  O6a O    31.8500  -12.1800
            56  O6a O    30.6600  -10.0800
            57  C1a C    30.6600  -21.1400
            58  C1a C    29.4700  -20.4400
BOND        64
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   24  23 1 #Up
            28   24  25 1
            29   25  26 1 #Up
            30    2  26 1 #Up
            31   24  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   25  30 1
            36   21  31 1 #Up
            37   31  32 2
            38   21  33 1 #Down
            39   31  34 1
            40   17  35 1 #Up
            41    9  36 1 #Up
            42    5  37 1 #Up
            43   11  38 1 #Down
            44   14  39 2
            45   29  40 1 #Down
            46   27  41 1 #Down
            47   28  42 1 #Up
            48   43  23 1 #Up
            49   43  44 1
            50   44  45 1
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   43  48 1
            55   47  49 1 #Up
            56   45  50 1 #Up
            57   46  51 1 #Down
            58   48  52 1 #Down
            59   40  53 1
            60   40  54 2
            61   50  55 1
            62   50  56 2
            63    3  57 1
            64    3  58 1


entry: C02287
name: --- - Hydroxymalonate - Tartronic acid - Hydroxymalonic acid
formula: C3H4O5
kcf:
ATOM        8
            1   C1c C    18.0985  -14.7700
            2   C6a C    18.7938  -15.9805
            3   C6a C    18.8004  -13.5595
            4   O1a O    16.6950  -14.7637
            5   O6a O    18.0856  -17.1909
            6   O6a O    20.1910  -15.9805
            7   O6a O    20.1973  -13.5661
            8   O6a O    18.0985  -12.3427
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: C02289
name: --- - Isopiperitenone
formula: C10H14O
kcf:
ATOM        11
            1   C1y C    18.9777  -15.8370
            2   C5x C    17.7736  -15.1259
            3   C1x C    20.2013  -15.1259
            4   C2c C    18.9777  -17.2334
            5   C2x C    17.7736  -13.7167
            6   O5x O    16.5628  -15.8177
            7   C1x C    20.2013  -13.7167
            8   C1a C    17.7671  -17.9252
            9   C2a C    20.1820  -17.9317
            10  C2y C    18.9777  -13.0249
            11  C1a C    18.9777  -11.7686
BOND        11
            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     4   9 2
            9     5  10 2
            10   10  11 1
            11    7  10 1


entry: C02290
name: --- - L-Carnitinamide
formula: C7H17N2O2
kcf:
ATOM        11
            1   C1b C    35.0122  -10.0917
            2   N1d N    36.1632  -10.8609 #+
            3   C1c C    33.7801  -10.7105
            4   C1a C    36.2154  -12.2433
            5   C1a C    37.4820  -11.2947
            6   C1b C    32.5598  -10.0858
            7   O1a O    33.7801  -12.2144
            8   C5a C    31.4087  -10.8378
            9   N1a N    30.1420  -10.2188
            10  O5a O    31.4029  -12.1334
            11  C1a C    37.5041  -10.1668
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    2  11 1


entry: C02291
name: --- - L-Cystathionine
formula: C7H14N2O4S
kcf:
ATOM        14
            1   C1c C    19.1800  -16.5900
            2   C1b C    20.3000  -15.8900
            3   C6a C    17.9900  -15.8900
            4   N1a N    19.1800  -17.9900
            5   C1b C    21.4900  -16.5900
            6   O6a O    16.8000  -16.5900
            7   O6a O    17.9900  -14.4900
            8   S2a S    22.7500  -15.8900
            9   C1b C    23.9400  -16.5900
            10  C1c C    25.1300  -15.8900
            11  C6a C    26.3200  -16.5900
            12  N1a N    25.1300  -14.3500
            13  O6a O    27.5100  -15.8900
            14  O6a O    26.3200  -17.9900
BOND        13
            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     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2


entry: C02293
name: --- - Latia luciferin
formula: C15H24O2
kcf:
ATOM        17
            1   C2y C    15.3801  -14.7712
            2   C1z C    14.1613  -14.0783
            3   C2y C    15.3801  -16.1823
            4   C1b C    16.5861  -14.0719
            5   C1x C    12.9490  -14.7712
            6   C1a C    13.4429  -12.8660
            7   C1a C    14.8414  -12.8660
            8   C1x C    14.1613  -16.9008
            9   C1a C    16.5924  -16.8814
            10  C1b C    17.7984  -14.7647
            11  C1x C    12.9490  -16.1823
            12  C2c C    19.0044  -14.0656
            13  C2b C    20.2167  -14.7584
            14  C1a C    18.9979  -12.8136
            15  O2a O    21.4227  -14.0591
            16  C4a C    22.6286  -14.7518
            17  O4a O    23.8409  -14.0528
BOND        17
            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 1
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17    8  11 1


entry: C02294
name: --- - Methylguanidine
formula: C2H7N3
kcf:
ATOM        5
            1   C2c C    17.7877  -14.4200
            2   N1b N    18.9968  -13.7190
            3   N1a N    16.5723  -13.7190
            4   N2a N    17.7877  -15.8219
            5   C1a C    20.3456  -14.6300
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C02295
name: --- - Methylitaconate - 2-Methylene-3-methylsuccinate
formula: C6H8O4
kcf:
ATOM        10
            1   C1c C    18.9187  -14.0680
            2   C2c C    18.9187  -15.4720
            3   C6a C    17.9334  -13.1464
            4   C1a C    20.3225  -14.0680
            5   C6a C    17.9334  -16.4636
            6   C2a C    20.3225  -15.4720
            7   O6a O    18.3006  -11.8005
            8   O6a O    16.5812  -13.5135
            9   O6a O    16.5812  -16.0965
            10  O6a O    18.3006  -17.8095
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: C02297
name: --- - N-Acetyldiamine
formula: C2H6N2O
kcf:
ATOM        5
            1   C5a C    17.4653  -15.0608
            2   N1b N    18.6218  -15.6502
            3   C1a C    16.4435  -15.6502
            4   O5a O    17.4653  -13.8875
            5   N1a N    20.3797  -14.7214
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C02298
name: --- - N-Acetylindoxyl - Acetylindoxyl
formula: C10H9NO2
kcf:
ATOM        13
            1   C8y C    17.9788  -14.5997
            2   C8y C    17.9788  -13.2634
            3   N4y N    19.1389  -15.2738
            4   C8x C    16.8248  -15.2738
            5   C8y C    20.2929  -13.2634
            6   C8x C    16.8248  -12.6074
            7   C8x C    20.2929  -14.5997
            8   C5a C    19.1389  -16.5918
            9   C8x C    15.6769  -14.5997
            10  O1a O    21.2282  -12.3341
            11  C8x C    15.6769  -13.2634
            12  C1a C    20.2807  -17.1839
            13  O5a O    17.9910  -17.2539
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12    8  13 2
            13    5   7 2
            14    9  11 1


entry: C02299
name: --- - N-Methylaniline - N-Methylbenzenamine
formula: C7H9N
kcf:
ATOM        8
            1   C8y C    18.3966  -14.4366
            2   C8x C    17.1953  -15.1267
            3   C8x C    19.6173  -15.1267
            4   N1b N    18.3903  -13.0434
            5   C8x C    17.1953  -16.5326
            6   C8x C    19.6173  -16.5326
            7   C1a C    19.5980  -12.3469
            8   C8x C    18.3966  -17.2483
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: C02301
name: --- - O-Acylcarnitine
formula: C8H14NO4R
kcf:
ATOM        14
            1   C1c C    22.6498  -16.1320
            2   O7a O    21.4518  -16.8199
            3   C1b C    23.8423  -16.8141
            4   C1b C    22.6442  -14.7505
            5   C7a C    20.2597  -16.1320
            6   N1d N    23.8479  -18.1955 #+
            7   C6a C    23.8423  -14.0570
            8   R   R    19.0676  -16.8199
            9   O7a O    20.2597  -14.7563
            10  C1a C    25.1779  -18.8145
            11  C1a C    22.6498  -18.8890
            12  C1a C    24.1345  -19.7317
            13  O6a O    23.8365  -12.6813
            14  O0  O    25.0345  -14.7505 #-
BOND        13
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1


entry: C02303
name: --- - Peptidylglycine
formula: C3H4N2O2R2
kcf:
ATOM        9
            1   C5a C    -0.7931    0.1828
            2   C1b C    -0.0793   -0.2276
            3   N1b N    -1.5069   -0.2276
            4   O5a O    -0.7931    1.0069
            5   N1b N     0.6345    0.1828
            6   R   R    -2.2241    0.1828
            7   C5a C     1.3483   -0.2276
            8   O5a O     1.3483   -1.0552
            9   R   R     2.0655    0.1828
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 2
            8     7   9 1


entry: C02304
name: --- - Phenylhydrazine - Hydrazinobenzene - Phenyldiazane
formula: C6H8N2
kcf:
ATOM        8
            1   C8y C    18.3965  -14.4363
            2   C8x C    17.1947  -15.1268
            3   C8x C    19.6178  -15.1268
            4   N1b N    18.3902  -13.0424
            5   C8x C    17.1947  -16.5333
            6   C8x C    19.6178  -16.5333
            7   N1a N    19.5922  -12.3456
            8   C8x C    18.3965  -17.2493
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: C02305
name: --- - Phosphocreatine - N-Phosphocreatine - Creatine phosphate
formula: C4H10N3O5P
kcf:
ATOM        13
            1   C2c C    17.8530  -15.1105
            2   N1c N    19.0640  -14.4085
            3   N1b N    16.6357  -14.4085
            4   N2a N    17.8530  -16.5082
            5   C1b C    20.2749  -15.1105
            6   C1a C    19.0640  -13.0107
            7   P1b P    15.4247  -15.1105
            8   C6a C    21.4923  -14.4085
            9   O1c O    15.4247  -16.5082
            10  O1c O    14.2137  -15.8126
            11  O3b O    14.2137  -14.4085
            12  O6a O    22.7033  -15.1105
            13  O6a O    21.4859  -13.0107
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 2


entry: C02306
name: --- - Phosphoramidate - Phosphoramidic acid - Amidophosphoric acid
formula: PNH4O3
kcf:
ATOM        5
            1   P1b P    18.4100  -14.7437
            2   N1a N    19.8363  -14.7437
            3   O1c O    16.9772  -14.7437
            4   O1c O    18.4165  -13.4357
            5   O3b O    18.4100  -16.1765
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2


entry: C02309
name: --- - Poly(sialoside)
formula: OH(C10H14NO8R)n
kcf:
ATOM        22
            1   C1y C    -0.3517   -0.1724
            2   C1y C    -0.3517   -1.0035
            3   O2x O     0.3690    0.2379
            4   C1c C    -1.0724    0.2379
            5   C1y C     0.3690   -1.4207
            6   N1b N    -1.0724   -1.4207
            7   C1z C     1.0828   -0.1724
            8   C1c C    -1.0690    1.0690
            9   O1a O    -1.7897   -0.1724
            10  C1x C     1.0828   -1.0035
            11  O1a O     0.3690   -2.2483
            12  C5a C    -1.0690   -2.2448
            13  C6a C     1.6690    0.4172
            14  O1a O     2.1379   -0.3862
            15  C1b C    -1.7897    1.4862
            16  O1a O    -0.3517    1.4862
            17  O5a O    -0.3552   -2.6552
            18  R   R    -1.7828   -2.6586
            19  O6a O     2.4724    0.2069
            20  O6a O     1.4448    1.2172
            21  O1a O    -1.7897    2.3138
            22  Z   *    -0.3552    2.9897
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 2
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   15  21 1
            21   16  22 1
            22    7  10 1


entry: C02310
name: --- - Polymannuronate
formula: OH(C6H8O6)n
kcf:
ATOM        14
            1   C1y C    -0.2379   -0.3759
            2   C1y C    -0.2379    0.4379
            3   C1y C     0.4517   -0.7862
            4   O1a O    -0.9379   -0.7724
            5   O2x O     0.4517    0.8379
            6   C6a C    -0.9379    0.8379
            7   C1y C     1.1586   -0.3759
            8   O1a O     0.4517   -1.5862
            9   Z   *    -2.3517   -0.7793
            10  C1y C     1.1586    0.4379
            11  O6a O    -0.9345    1.6414
            12  O6a O    -1.6310    0.4379
            13  O1a O     1.8517   -0.7759
            14  O1a O     2.0586    1.0138
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 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Up
            13   10  14 1
            14    7  10 1


entry: C02311
name: --- - Primary diamine
formula: H4N2(CH2)n
kcf:
ATOM        3
            1   C1b C     0.0034    0.1724
            2   N1a N    -0.9897   -0.1310
            3   N1a N     1.0448   -0.1586
BOND        2
            1     1   2 1
            2     1   3 1


entry: C02314
formula: C20H34O5
name:
--- 
- Prostaglandin F2beta
- Prostaglandin F2b
- Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-,(5Z,9beta,11alpha,13E,15S)-
- 5-Heptenoic acid, 7-[3,5-dihydroxy-2(3-hydroxy-1-octenyl)cyclopentyl]-, stereoisomer
- 9beta,11alpha-PGF2a
- 9beta,11alpha-PGF2alpha
- PGF2b
- PGF2beta

kcf:
ATOM        25
            1   C1y C    17.9001  -16.1859
            2   C1y C    17.8942  -17.5732
            3   C1y C    16.5828  -15.7661
            4   C1b C    19.3048  -14.9443
            5   C1y C    16.6002  -17.9986
            6   C2b C    19.0891  -18.2551
            7   C1x C    15.7783  -16.8911
            8   O1a O    16.1340  -14.4197
            9   C2b C    20.4940  -15.6437
            10  O1a O    16.1631  -19.3569
            11  C2b C    20.2783  -17.5732
            12  C2b C    21.8580  -15.6437
            13  C1c C    21.4674  -18.2551
            14  C1b C    23.0413  -14.9443
            15  C1b C    22.6566  -17.5732
            16  O1a O    21.4674  -19.6307
            17  C1b C    24.2187  -15.6263
            18  C1b C    23.8456  -18.2551
            19  C1b C    25.4079  -14.9385
            20  C1b C    25.0522  -17.5732
            21  C6a C    26.5911  -15.6147
            22  C1b C    26.2238  -18.2551
            23  O6a O    27.8035  -14.8976
            24  O6a O    26.6028  -17.0135
            25  C1a C    27.4304  -17.5732
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: C02315
name: --- - Protein dithiol
formula: C7H11N3O3S2R2
kcf:
ATOM        17
            1   C1c C    -1.0931    0.1448
            2   C5a C    -0.3793   -0.2655
            3   N1b N    -1.8069   -0.2655
            4   C1b C    -1.0931    0.9690
            5   N1b N     0.3379    0.1448
            6   O5a O    -0.3793   -1.0931
            7   C5a C    -2.5207    0.1448
            8   S1a S    -0.3793    1.3828
            9   C1c C     1.0517   -0.2655
            10  O5a O    -2.5207    0.9690
            11  R   R    -3.2345   -0.2655
            12  C5a C     1.7655    0.1448
            13  C1b C     1.0517   -1.0931
            14  N1b N     2.4793   -0.2655
            15  O5a O     1.7655    0.9690
            16  S1a S     1.7655   -1.5035
            17  R   R     3.1931    0.1448
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 1


entry: C02318
name: --- - R'C(R)S-S(R)CR'
formula: C2H2S2R4
kcf:
ATOM        8
            1   C1c C     0.6483    0.3759
            2   S3a S     0.6483   -0.3759
            3   R   R     1.3000    0.7483
            4   R   R     0.0000    0.7483
            5   S3a S     0.0000   -0.7517
            6   C1c C    -0.6483   -0.3759
            7   R   R    -1.3000   -0.7517
            8   R   R    -0.6483    0.3759
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1


entry: C02319
name: --- - R-CHOH-CO-CH2OH
formula: C3H5O3R
kcf:
ATOM        7
            1   C5a C    18.4437  -15.1424
            2   C1c C    17.2344  -14.4412
            3   C1b C    19.6529  -14.4412
            4   O5a O    18.4437  -16.5380
            5   O1a O    17.2344  -13.0391
            6   R   R    16.0188  -15.1424
            7   O1a O    20.8685  -15.1424
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: C02320
name: --- - R-S-Glutathione
formula: C10H16N3O6SR
kcf:
ATOM        21
            1   C1c C    28.3472  -24.1233
            2   C5a C    29.4671  -23.4739
            3   N1b N    26.3933  -23.3573
            4   C1b C    28.3649  -25.5708
            5   N1b N    30.7372  -24.4271
            6   O5a O    29.4671  -22.3217
            7   C5a C    25.2733  -24.1410
            8   S2a S    27.1201  -26.3750
            9   C1b C    32.0705  -23.5879
            10  C1b C    24.1533  -23.4977
            11  O5a O    25.2733  -25.4398
            12  R   R    27.1259  -28.0074
            13  C6a C    33.1963  -24.1670
            14  C1b C    23.0274  -24.1410
            15  O6a O    33.1903  -25.6764
            16  O6a O    34.3163  -23.5177
            17  C1c C    21.9074  -23.4977
            18  C6a C    20.7874  -24.1410
            19  N1a N    21.9074  -22.1990
            20  O6a O    19.6676  -23.4918
            21  O6a O    20.7874  -25.3696
BOND        20
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1 #Up
            19   18  20 1
            20   18  21 2


entry: C02321
name:
--- 
- Rubber particle
- Rubber
- Rubber (all-cis)
- poly-cis-Polyprenyl diphosphate longer by one C5 unit


entry: C02323
name: --- - Salicyl alcohol - Saligenin - 2-Hydroxybenzyl alcohol - 2-(Hydroxymethyl)phenol
formula: C7H8O2
kcf:
ATOM        9
            1   C8y C    17.7967  -14.4293
            2   C8y C    19.0130  -15.1272
            3   C8x C    16.5866  -15.1272
            4   C1b C    17.7902  -13.0402
            5   C8x C    19.0130  -16.5357
            6   O1a O    20.2167  -14.4293
            7   C8x C    16.5866  -16.5357
            8   O1a O    18.9939  -12.3423
            9   C8x C    17.7967  -17.2464
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     4   8 1
            8     5   9 1
            9     7   9 2


entry: C02324
name: --- - Secondary amine
formula: NHR2
kcf:
ATOM        3
            1   N1b N     0.0379    0.2828
            2   R   R    -0.7276   -0.1655
            3   R   R     0.6897   -0.1172
BOND        2
            1     1   2 1
            2     1   3 1


entry: C02325
name: --- - Sinapyl alcohol - Sinapoyl alcohol
formula: C11H14O4
kcf:
ATOM        15
            1   C8y C    34.5888  -17.5806
            2   C8x C    34.5888  -18.9812
            3   C8y C    35.8017  -19.6816
            4   C8y C    37.0148  -18.9812
            5   C8y C    37.0148  -17.5806
            6   C8x C    35.8017  -16.8802
            7   O1a O    38.2465  -19.6926
            8   O2a O    38.2465  -16.8692
            9   O2a O    35.8017  -21.0821
            10  C1a C    38.2465  -15.4685
            11  C1a C    34.5720  -21.7923
            12  C2b C    33.3758  -16.8802
            13  C2b C    32.1798  -17.5710
            14  C1b C    30.9918  -16.8851
            15  O1a O    30.9918  -15.4851
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     3   9 1
            10    8  10 1
            11    9  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1


entry: C02327
name: --- - Thiogalactoside
formula: C6H11O5SR
kcf:
ATOM        13
            1   C1y C    17.1983  -13.3958
            2   O2x O    18.4037  -12.7035
            3   C1y C    17.1983  -14.8063
            4   C1b C    15.9865  -12.7035
            5   C1y C    19.6282  -13.3958
            6   C1y C    18.4037  -15.5178
            7   O1a O    15.9865  -15.4986
            8   O1a O    14.7814  -13.3958
            9   C1y C    19.6282  -14.8063
            10  S2a S    20.8335  -12.6970
            11  O1a O    18.4037  -16.9155
            12  O1a O    20.8398  -15.5051
            13  R   R    22.0451  -13.3893
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1


entry: C02328
name: --- - Tolmetin sodium
formula: C15H14NO3. 2H2O. Na
kcf:
ATOM        22
            1   C8y C    26.1111  -16.0419
            2   C5a C    27.3995  -15.4590
            3   N4y N    25.0270  -15.1909
            4   C8x C    25.6390  -17.3535
            5   C8y C    28.6236  -16.0942
            6   O5a O    27.3528  -14.0598
            7   C8y C    23.8727  -15.9835
            8   C1a C    25.0853  -13.7221
            9   C8x C    24.2633  -17.3417
            10  C8x C    29.8130  -15.4180
            11  C8x C    28.6061  -17.4876
            12  C1b C    22.5437  -15.4122
            13  C8x C    30.9962  -16.1176
            14  C8x C    29.7953  -18.1813
            15  C6a C    21.4594  -16.0886
            16  C8y C    30.9962  -17.5050
            17  O0  O    20.0428  -15.4590 #-
            18  O6a O    21.4594  -17.5109
            19  C1a C    32.1912  -18.2339
            20  Z   Na   17.6399  -15.5399 #+
            21  O0  O    30.7998  -21.2099
            22  O0  O    30.7998  -21.2099
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19    7   9 2
            20   14  16 2


entry: C02330
name: --- - UDP-L-iduronate
formula: C15H22N2O18P2
kcf:
ATOM        37
            1   C1y C    24.9153  -16.8111
            2   N4y N    25.9844  -14.5913
            3   O2x O    23.7897  -15.9935
            4   C1y C    24.5066  -18.0941
            5   C8y C    24.8022  -13.8805
            6   C8x C    27.1857  -13.8805
            7   C1y C    22.7016  -16.7859
            8   C1y C    23.1419  -18.0941
            9   O1a O    25.3178  -19.1309
            10  N4x N    24.8022  -12.4971
            11  O5x O    23.6135  -14.5597
            12  C8x C    27.1857  -12.4971
            13  C1b C    21.3999  -16.3709
            14  O1a O    22.3433  -19.1309
            15  C8y C    25.9908  -11.8179
            16  O2b O    21.1044  -15.0315
            17  O5x O    25.9844  -10.6570
            18  P1b P    19.7333  -15.0315
            19  O2c O    18.3688  -15.0315
            20  O1c O    19.7397  -13.6604
            21  O3b O    19.7333  -16.3960
            22  P1b P    16.9977  -15.0315
            23  O2b O    15.6268  -15.0251
            24  O1c O    16.9977  -13.6604
            25  O3b O    16.9977  -16.3960
            26  C1y C    14.4445  -15.7169
            27  O2x O    13.2434  -15.0315
            28  C1y C    14.4445  -17.0942
            29  C1y C    12.0612  -15.7169
            30  C1y C    13.2434  -17.7985
            31  O1a O    15.6332  -17.7797
            32  C1y C    12.0612  -17.0942
            33  C6a C    10.8789  -15.0315
            34  O1a O    13.2434  -19.0932
            35  O1a O    10.8725  -17.7733
            36  O6a O    10.8789  -13.6604
            37  O6a O     9.6902  -15.7169
BOND        39
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Down
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36   33  37 2
            37    7   8 1
            38   12  15 1
            39   30  32 1


entry: C02331
name: --- - Vinylacetyl-CoA - 3-Butenoyl-CoA
formula: C25H40N7O17P3S
kcf:
ATOM        53
            1   N4y N     0.7862    2.1931
            2   C1y C    -0.0966    1.5931
            3   C8y C     2.1172    2.1931
            4   C8x C     0.7862    2.9621
            5   C1y C    -0.3345    0.8793
            6   O2x O    -0.7345    2.0483
            7   C8y C     2.1172    2.9621
            8   N5x N     2.7793    1.8069
            9   N5x N     1.4517    3.3517
            10  C1y C    -1.1069    0.8793
            11  O1a O     0.1172    0.2586
            12  C1y C    -1.3552    1.6035
            13  C8y C     2.7793    3.3448
            14  C8x C     3.4448    2.1931
            15  O2b O    -1.5586    0.2552
            16  C1b C    -2.0655    1.8310
            17  N5x N     3.4448    2.9621
            18  N1a N     2.7759    4.0966
            19  P1b P    -2.3103    0.3345
            20  O2b O    -3.1069    1.3345
            21  O1c O    -2.2517    1.0586
            22  O1c O    -3.0552    0.3172
            23  O3b O    -2.3138   -0.4310
            24  P1b P    -4.3207    1.3241
            25  O2c O    -4.3241   -0.3379
            26  O1c O    -4.3310    2.0655
            27  O3b O    -5.0862    1.3345
            28  P1b P    -4.3241   -1.8414
            29  O2b O    -3.5310   -1.8276
            30  O1c O    -4.3172   -2.5931
            31  O3b O    -5.0897   -1.8310
            32  C1b C    -2.8759   -1.4483
            33  C1d C    -2.2172   -1.8276
            34  C1c C    -1.5586   -1.4448
            35  C1a C    -2.2172   -2.5931
            36  C1a C    -2.2241   -0.9897
            37  C5a C    -0.8931   -1.8276
            38  O1a O    -1.5621   -0.6828
            39  N1b N    -0.2379   -1.4448
            40  O5a O    -0.8931   -2.5931
            41  C1b C     0.4241   -1.8276
            42  C1b C     1.0793   -1.4448
            43  C5a C     1.7414   -1.8276
            44  N1b N     2.4069   -1.4448
            45  O5a O     1.7414   -2.5931
            46  C1b C     3.0621   -1.8276
            47  C1b C     3.7172   -1.4448
            48  S2a S     4.3793   -1.8276
            49  C5a C     5.0379   -1.4448
            50  C1b C     5.7000   -1.8276
            51  O5a O     5.0379   -0.6828
            52  C2b C     6.3517   -1.4448
            53  C2a C     7.0138   -1.8276
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   52  53 2
            53    7   9 1
            54   10  12 1
            55   14  17 1


entry: C02332
name: --- - Vitamin A ester
formula: C21H29O2R
kcf:
ATOM        24
            1   C2y C    12.3839  -14.8365
            2   C1z C    11.1585  -14.1370
            3   C2y C    12.3839  -16.2480
            4   C2b C    13.5902  -14.1370
            5   C1x C     9.9522  -14.8365
            6   C1a C    10.4462  -12.9309
            7   C1a C    11.8385  -12.9309
            8   C1x C    11.1585  -16.9603
            9   C1a C    13.5902  -16.9409
            10  C2b C    14.7963  -14.8301
            11  C1x C     9.9522  -16.2480
            12  C2c C    16.0091  -14.1307
            13  C2b C    17.2152  -14.8236
            14  C1a C    16.0026  -12.8720
            15  C2b C    18.4215  -14.1179
            16  C2b C    19.6341  -14.8173
            17  C2c C    20.8404  -14.1115
            18  C2b C    22.0531  -14.8108
            19  C1a C    20.8341  -12.8592
            20  C1b C    23.2594  -14.1050
            21  O7a O    24.4657  -14.8045
            22  C7a C    25.6719  -14.0987
            23  O7a O    25.7039  -12.8141
            24  R   R    26.8846  -14.7979
BOND        24
            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 2
            23   22  24 1
            24    8  11 1


entry: C02333
name: --- - Xanthopterin-B2 - 1-(7,8-Dihydro-2,4-dihydroxypteridin-6-yl)-2-hydroxypropan-1-one
formula: C9H10N4O4
kcf:
ATOM        17
            1   C8y C    14.4290  -11.9617
            2   C8y C    14.4290  -11.1323
            3   N1x N    15.1536  -12.3820
            4   N4x N    13.7079  -12.3820
            5   N2x N    15.1467  -10.7128
            6   C8y C    13.7079  -10.7232
            7   C1x C    15.8781  -11.9694
            8   C8y C    12.9971  -11.9617
            9   C2y C    15.8747  -11.1289
            10  N4x N    12.9971  -11.1323
            11  O5x O    13.7044   -9.9040
            12  O5x O    12.2871  -12.3717
            13  C5a C    16.5779  -10.7163
            14  C1c C    17.2921  -11.1220
            15  O5a O    16.5779   -9.8971
            16  C1a C    17.9987  -10.7128
            17  O1a O    17.2956  -11.9445
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 2
            12    9  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1
            17    7   9 1
            18    8  10 1


