# compounds

entry: C03878
name: --- - N-Acetyl-beta-D-glucosamine
formula: C8H15NO6
kcf:
ATOM        15
            1   C1y C     0.3586    0.0276
            2   C1y C    -0.3379   -0.3759
            3   C1y C     0.3586    0.8276
            4   N1b N     0.9724   -0.5759
            5   C1y C    -1.0241    0.0276
            6   O1a O    -0.3345   -1.1724
            7   O2x O    -0.3379    1.2310
            8   O1a O     1.0552    1.2310
            9   C5a C     1.7621   -1.0103
            10  C1y C    -1.0241    0.8276
            11  O1a O    -1.7138   -0.3759
            12  C1a C     2.5345   -0.6103
            13  O5a O     1.7655   -1.9862
            14  C1b C    -1.7138    1.2310
            15  O1a O    -2.3241    0.7069
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1


entry: C03879
name: --- - N-Acetyl-beta-D-hexosaminide
formula: C8H14NO6R
kcf:
ATOM        16
            1   C1y C    18.8016  -14.0824
            2   C1y C    18.8016  -12.7217
            3   C1y C    17.6203  -14.7690
            4   N1b N    20.1606  -14.9342
            5   O2x O    17.6203  -12.0475
            6   O2a O    19.9644  -12.0475
            7   C1y C    16.4575  -14.0824
            8   O1a O    17.6203  -16.1173
            9   C5a C    21.3482  -15.8557
            10  C1y C    16.4575  -12.7217
            11  R   R    21.1333  -12.7154
            12  O1a O    15.2886  -14.7503
            13  C1a C    21.3482  -17.1979
            14  O5a O    22.5047  -15.1754
            15  C1b C    15.2947  -12.0475
            16  O1a O    14.1257  -12.7217
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1


entry: C03880
name: --- - N-Substituted aminoacyl-tRNA
formula: C13H18NO12PR4(C5H8O6PR)n
kcf:
ATOM        44
            1   C1y C     0.1069    0.5345
            2   C1y C    -0.1069    1.1862
            3   C1y C     0.8034    0.5345
            4   O2b O    -0.3103   -0.0483
            5   O2x O     0.4414    1.5828
            6   C1b C    -0.7897    1.4069
            7   C1y C     1.0000    1.1724
            8   O1a O     1.2103   -0.0207
            9   P1b P    -0.3138   -0.7655
            10  O2b O    -0.9379    2.3828
            11  R   R     1.6552    1.3828
            12  O2b O     0.4034   -0.7655
            13  O1c O    -0.3172   -1.4828
            14  O3b O    -1.0345   -0.7621
            15  P1b P    -1.6103    2.3793
            16  C1b C     0.5483   -1.7414
            17  O2b O    -1.6069    3.0517
            18  O1c O    -1.6138    1.7035
            19  O3b O    -2.2828    2.3828
            20  C1y C     1.2310   -1.9655
            21  C1y C    -1.2103    3.6000
            22  C1y C     1.4414   -2.6172
            23  O2x O     1.7828   -1.5690
            24  C1y C    -1.4207    4.2414
            25  C1y C    -0.5138    3.6000
            26  C1y C     2.1414   -2.6172
            27  O7a O     1.0207   -3.1931
            28  C1y C     2.3379   -1.9724
            29  O2x O    -0.8759    4.6379
            30  C1b C    -2.0621    4.4448
            31  C1y C    -0.3138    4.2310
            32  O1a O    -0.1069    3.0448
            33  O1a O     2.5483   -3.1690
            34  C7a C     0.3345   -3.1207
            35  R   R     3.0207   -1.7483
            36  O1a O    -2.5655    3.9897
            37  R   R     0.3414    4.4310
            38  C1c C    -0.0724   -3.6759
            39  O7a O     0.0586   -2.4897
            40  N1b N     0.2069   -4.3035
            41  R   R    -0.7552   -3.6000
            42  C5a C    -0.2000   -4.8586
            43  O5a O     0.0793   -5.4897
            44  R   R    -0.8828   -4.7862
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1 #Up
            40   38  41 1
            41   40  42 1
            42   42  43 2
            43   42  44 1
            44    5   7 1
            45   26  28 1
            46   29  31 1


entry: C03881
name: --- - N-Tetradecanoylglycylpeptide
formula: C18H33N2O4R
kcf:
ATOM        25
            1   N1b N    19.1994  -15.2621
            2   C1b C    19.2057  -16.6934
            3   C5a C    19.1930  -13.8813
            4   C5a C    20.4787  -17.1366
            5   C1b C    18.0023  -13.1973
            6   O5a O    20.3837  -13.1910
            7   N1b N    22.3787  -16.3197
            8   O5a O    20.4787  -18.4794
            9   C1b C    16.8117  -13.8813
            10  C1c C    23.6137  -17.0543
            11  C1b C    15.6146  -13.1973
            12  C6a C    24.8107  -16.4717
            13  R   R    23.6075  -18.3970
            14  C1b C    14.4239  -13.8813
            15  O6a O    24.7471  -15.1670
            16  O6a O    25.9634  -17.1620
            17  C1b C    13.2269  -13.1973
            18  C1b C    12.0364  -13.8813
            19  C1b C    10.8392  -13.1973
            20  C1b C    10.8265  -11.8167
            21  C1b C    12.0173  -11.1200
            22  C1b C    13.2142  -11.7976
            23  C1b C    14.4430  -11.1707
            24  C1b C    15.5957  -11.9116
            25  C1a C    16.8242  -11.2846
BOND        24
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1


entry: C03882
name: --- - N-[(E,E)-Piperoyl]piperidine - Piperine - 1-Piperoyl-piperidine
formula: C17H19NO3
kcf:
ATOM        21
            1   C8y C    13.4872  -14.7556
            2   C8y C    13.4872  -16.1637
            3   C8x C    14.6905  -14.0579
            4   O2x O    12.1495  -14.3332
            5   C8x C    14.6905  -16.8742
            6   O2x O    12.1431  -16.5990
            7   C8y C    15.9130  -14.7556
            8   C1x C    11.3302  -15.4532
            9   C8x C    15.9130  -16.1637
            10  C2b C    17.1163  -14.0579
            11  C2b C    18.3260  -14.7491
            12  C2b C    19.5293  -14.0516
            13  C2b C    20.7326  -14.7428
            14  C5a C    21.9358  -14.0451
            15  N1y N    23.1456  -14.7428
            16  O5a O    21.9295  -12.6498
            17  C1x C    23.1456  -16.1318
            18  C1x C    24.3553  -14.0260
            19  C1x C    24.3681  -16.8293
            20  C1x C    25.5777  -14.7300
            21  C1x C    25.5842  -16.1381
BOND        23
            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  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21    6   8 1
            22    7   9 2
            23   20  21 1


entry: C03884
name: --- - Ngamma-Monomethyl-L-arginine
formula: C7H16N4O2
kcf:
ATOM        13
            1   C1b C    20.7302  -14.3436
            2   C1c C    21.7827  -15.0513
            3   C1b C    19.5371  -14.7647
            4   C6a C    22.9758  -14.6302
            5   N1a N    21.7770  -16.5835
            6   C1b C    18.4493  -14.1155
            7   O6a O    24.0109  -15.3612
            8   O6a O    22.9758  -13.3671
            9   N1b N    16.7416  -14.9692
            10  C2c C    15.6364  -14.2559
            11  N1b N    14.4024  -14.9401
            12  N2a N    15.6421  -12.9459
            13  C1a C    12.8585  -14.0278
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1


entry: C03885
name: --- - Nonaprenyl-4-hydroxybenzoate
formula: C52H78O3
kcf:
ATOM        55
            1   C1b C    22.0753   -6.3131
            2   C2b C    22.7939   -5.9006
            3   C2c C    23.5125   -6.3131
            4   C1a C    23.5125   -7.1422
            5   C1b C    19.2049   -6.3131
            6   C2b C    19.9236   -5.9006
            7   C2c C    20.6380   -6.3131
            8   C1b C    21.3566   -5.9006
            9   C1a C    20.6380   -7.1422
            10  C1b C    16.3303   -6.3131
            11  C2b C    17.0490   -5.9006
            12  C2c C    17.7676   -6.3131
            13  C1b C    18.4862   -5.9006
            14  C1a C    17.7676   -7.1422
            15  C1b C    13.4586   -6.3131
            16  C2b C    14.1772   -5.9006
            17  C2c C    14.8959   -6.3131
            18  C1b C    15.6104   -5.9006
            19  C1a C    14.8959   -7.1422
            20  C1b C    10.5841   -6.3131
            21  C2b C    11.3027   -5.9006
            22  C2c C    12.0213   -6.3131
            23  C1b C    12.7400   -5.9006
            24  C1a C    12.0213   -7.1422
            25  C1b C     7.7137   -6.3131
            26  C2b C     8.4323   -5.9006
            27  C2c C     9.1509   -6.3131
            28  C1b C     9.8654   -5.9006
            29  C1a C     9.1509   -7.1422
            30  C1b C     4.8428   -6.3131
            31  C2b C     5.5615   -5.9006
            32  C2c C     6.2801   -6.3131
            33  C1b C     6.9987   -5.9006
            34  C1a C     6.2801   -7.1422
            35  C1b C     1.9720   -6.3173
            36  C2b C     2.6907   -5.9048
            37  C2c C     3.4092   -6.3173
            38  C1b C     4.1237   -5.9048
            39  C1a C     3.4092   -7.1464
            40  C1b C     1.2534   -5.9047
            41  C8y C    -3.0543   -5.8784
            42  C8x C    -3.0509   -5.0529
            43  C8x C    -3.7730   -6.2888
            44  C7a C    -2.3391   -6.2888
            45  C8x C    -3.7695   -4.6342
            46  C8x C    -4.4868   -5.8784
            47  O7a O    -1.6169   -5.8819
            48  O7a O    -2.3391   -7.1178
            49  C8y C    -4.4868   -5.0495
            50  O1a O    -5.1973   -4.6307
            51  C1b C    -0.9058   -6.3001
            52  C2b C    -0.1839   -5.8933
            53  C2c C     0.5314   -6.3115
            54  C1a C     0.5249   -7.1407
            55  C1a C    24.2312   -5.9006
BOND        55
            1    13   5 1
            2    32  34 1
            3    33  25 1
            4    35  36 1
            5    15  16 1
            6    36  37 2
            7     5   6 1
            8    37  38 1
            9    16  17 2
            10   37  39 1
            11   38  30 1
            12    1   2 1
            13   17  18 1
            14    6   7 2
            15   17  19 1
            16   18  10 1
            17    7   8 1
            18   20  21 1
            19    2   3 2
            20   21  22 2
            21    7   9 1
            22   22  23 1
            23    8   1 1
            24   35  40 1
            25   22  24 1
            26   23  15 1
            27   25  26 1
            28   10  11 1
            29   26  27 2
            30   27  28 1
            31   11  12 2
            32   27  29 1
            33   28  20 1
            34    3   4 1
            35   41  42 2
            36   41  43 1
            37   41  44 1
            38   42  45 1
            39   43  46 2
            40   44  47 1
            41   44  48 2
            42   45  49 2
            43   49  50 1
            44   46  49 1
            45   12  13 1
            46   47  51 1
            47   30  31 1
            48   51  52 1
            49   31  32 2
            50   52  53 2
            51   53  40 1
            52   12  14 1
            53   53  54 1
            54   32  33 1
            55    3  55 1


entry: C03886
name: --- - Nucleoside 5'-phosphoacylate
formula: C6H9O8PR2
kcf:
ATOM        17
            1   C1y C     0.9345    0.1724
            2   C1y C     1.1862   -0.6138
            3   O2x O     1.6000    0.6517
            4   C1b C     0.1483    0.4345
            5   C1y C     2.0172   -0.6138
            6   O1a O     0.7000   -1.2828
            7   C1y C     2.2724    0.1724
            8   O2b O    -0.4621   -0.1172
            9   O1a O     2.5035   -1.2828
            10  R   R     3.0552    0.4345
            11  P1b P    -1.2862   -0.1138
            12  O7a O    -2.1138   -0.1138
            13  O1c O    -1.2862    0.7103
            14  O3b O    -1.2897   -0.9414
            15  C7a C    -2.5276    0.5966
            16  O7a O    -3.3483    0.5931
            17  R   R    -2.1103    1.3138
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1 #Up
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 2
            16   15  17 1
            17    5   7 1


entry: C03887
name: --- - Oxidized Cypridina luciferin
formula: C21H27N7O
kcf:
ATOM        29
            1   C8y C    22.0682  -16.3882
            2   N5x N    20.7384  -15.9447
            3   C8y C    22.3573  -17.7631
            4   N1b N    22.8906  -15.2637
            5   C8x C    19.7039  -16.8763
            6   N5x N    21.3037  -18.6818
            7   C1b C    23.6810  -18.2063
            8   C5a C    22.0875  -14.1329
            9   C8y C    19.9802  -18.2386
            10  C1b C    24.7281  -17.2812
            11  C1c C    22.5373  -12.8094
            12  C8y C    18.9329  -19.1637
            13  C1b C    26.0518  -17.7181
            14  C1b C    23.9059  -12.5396
            15  C1a C    21.6120  -11.7621
            16  C8y C    17.5515  -18.8681
            17  C8x C    19.0613  -20.5708
            18  N1b N    27.0989  -16.7929
            19  C1a C    24.3555  -11.2160
            20  C8y C    16.8382  -20.0889
            21  C8x C    16.8447  -17.6473
            22  N4x N    17.7827  -21.1298
            23  C2c C    28.4226  -17.2363
            24  C8x C    15.4248  -20.0889
            25  C8x C    15.4441  -17.6410
            26  N1a N    29.4699  -16.3110
            27  N2a N    28.7052  -18.6047
            28  C8x C    14.7374  -18.8618
            29  O5a O    20.7331  -14.3309
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   16  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   20  24 1
            24   21  25 2
            25   23  26 1
            26   23  27 2
            27   24  28 2
            28    6   9 1
            29   20  22 1
            30   25  28 1
            31    8  29 2


entry: C03888
name: --- - Oxidized Watasenia luciferin
formula: C25H21N3O9S2
kcf:
ATOM        39
            1   C8y C    21.8383  -15.6147
            2   N5x N    20.6344  -14.9268
            3   C8y C    21.8205  -16.9964
            4   N1b N    23.0480  -14.9089
            5   C8x C    19.4364  -15.6325
            6   N5x N    20.6463  -17.7023
            7   C1b C    23.0304  -17.6904
            8   C5a C    23.0422  -13.5153
            9   C8y C    19.4364  -17.0083
            10  C8y C    24.2223  -16.9906
            11  C1b C    23.9850  -12.5486
            12  C8y C    18.2386  -17.7081
            13  C8x C    25.4262  -17.6844
            14  C8x C    24.2223  -15.6087
            15  C8y C    25.4024  -12.5486
            16  C8x C    18.2386  -19.1137
            17  C8x C    17.0228  -17.0083
            18  C8x C    26.6359  -16.9964
            19  C8x C    25.4143  -14.9089
            20  C8x C    26.0905  -13.7585
            21  C8x C    26.1141  -11.3627
            22  C8x C    17.0228  -19.8194
            23  C8x C    15.8189  -17.7081
            24  C8x C    26.6240  -15.5968
            25  C8x C    27.4782  -13.7823
            26  C8x C    27.5018  -11.3746
            27  C8y C    15.8189  -19.1137
            28  C8y C    28.1780  -12.5724
            29  O2a O    14.6150  -19.8017
            30  O2a O    29.7020  -12.5486
            31  S4a S    13.1926  -19.8017
            32  O3c O    13.1926  -18.3794
            33  O3c O    11.7704  -19.8017
            34  O1d O    13.1926  -21.2241
            35  S4a S    31.1244  -12.5486
            36  O3c O    31.1244  -11.1264
            37  O3c O    32.5467  -12.5486
            38  O1d O    31.1244  -13.9710
            39  O5a O    21.7289  -12.9842
BOND        42
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 2
            16   12  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   16  22 1
            22   17  23 2
            23   18  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 2
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30    6   9 1
            31   19  24 2
            32   23  27 1
            33   26  28 2
            34   29  31 1
            35   31  32 2
            36   31  33 2
            37   31  34 1
            38   30  35 1
            39   35  36 2
            40   35  37 2
            41   35  38 1
            42    8  39 2


entry: C03889
name: --- - Palmitoylphosphatidylcholine
formula: C25H49NO8PR
kcf:
ATOM        36
            1   C1c C    -3.0897   -0.0448
            2   C1b C    -3.0897   -0.7552
            3   C1b C    -2.4759    0.3103
            4   O7a O    -3.7034    0.3103
            5   O2b O    -2.4759   -1.1069
            6   O7a O    -2.4759    1.0172
            7   C7a C    -4.3172   -0.0448
            8   P1b P    -2.4759   -1.8172
            9   C7a C    -1.8621    1.3724
            10  O7a O    -4.3172   -0.7552
            11  R   R    -4.9310    0.3103
            12  O2b O    -1.8621   -2.1724
            13  O3b O    -3.0897   -2.1724
            14  O0  O    -2.4793   -2.6966 #-
            15  C1b C    -1.2483    1.0172
            16  O7a O    -1.8621    2.0828
            17  C1b C    -1.2483   -1.8172
            18  C1b C    -0.6345    1.3724
            19  C1b C    -0.6345   -2.1724
            20  C1b C    -0.0207    1.0172
            21  N1d N    -0.0207   -1.8172 #+
            22  C1b C     0.5931    1.3724
            23  C1a C     0.5931   -2.1724
            24  C1a C    -0.0207   -1.1069
            25  C1a C     0.1621   -2.5000
            26  C1b C     1.2069    1.0172
            27  C1b C     1.8207    1.3724
            28  C1b C     2.4345    1.0172
            29  C1b C     3.0483    1.3724
            30  C1b C     3.6621    1.0172
            31  C1b C     4.2759    1.3724
            32  C1b C     4.8897    1.0172
            33  C1b C     5.5035    1.3724
            34  C1b C     6.1172    1.0172
            35  C1b C     6.7310    1.3724
            36  C1a C     7.3448    1.0172
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   12  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 1
            24   21  25 1
            25   22  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1


entry: C03890
name: --- - Peptide(N-Glu, Asp, Cystine)
formula: C15H23N4O10S2R
kcf:
ATOM        32
            1   C1c C     0.6241    0.9276
            2   C5a C     0.6172    0.2897
            3   N1b N    -0.0586    1.3759
            4   C1b C     1.2655    1.3000
            5   N1b N    -0.1310   -0.2483
            6   O5a O     1.2793   -0.1345
            7   C5a C    -0.9379    1.7207
            8   C6a C     1.2655    2.0448
            9   C1c C    -0.3828   -0.9069
            10  C1c C    -1.6379    1.4724
            11  O5a O    -0.9379    2.4586
            12  O6a O     0.6793    2.4276
            13  O6a O     1.9241    2.4345
            14  C1b C     0.0000   -1.5483
            15  C6a C    -1.1276   -0.8310
            16  C1b C    -2.2552    1.8897
            17  N1b N    -1.6414    0.6448
            18  S3a S     0.8690   -1.5345
            19  O6a O    -1.4966   -0.1759
            20  O6a O    -1.4414   -1.5000
            21  C1b C    -2.9552    1.6379
            22  R   R    -2.7138    0.2000
            23  S3a S     1.4793   -2.2793
            24  C6a C    -3.4241    2.2207
            25  C1b C     2.0655   -3.0103
            26  O6a O    -4.1552    2.0966
            27  O6a O    -3.1655    2.9276
            28  C1c C     2.8034   -2.8966
            29  C6a C     3.3379   -3.4207
            30  N1a N     3.1586   -2.2069
            31  O6a O     4.0759   -3.2862
            32  O6a O     3.0207   -4.0897
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2


entry: C03892
formula: C8H14O13P2R2
name:
--- 
- Phosphatidylglycerophosphate
- 3(3-sn-Phosphatidyl)-sn-glycerol 1-phosphate
- 3(3-Phosphatidyl-)L-glycerol 1-phosphate
- 1,2-Diacyl-sn-glycero-3-phospho-sn-glycerol 3'-phosphate

kcf:
ATOM        25
            1   P1b P     0.0379   -0.1897
            2   O2b O    -0.9345   -0.2103
            3   O2b O     0.8379   -0.1897
            4   O1c O     0.0310    0.7207
            5   O3b O     0.0241   -1.0552
            6   C1b C    -1.7759   -0.0138
            7   C1b C     1.5345   -0.5966
            8   C1c C    -1.7759    0.7931
            9   C1c C     1.5345   -1.4034
            10  O7a O    -2.5828    0.7931
            11  C1b C    -1.7759    1.6000
            12  C1b C     2.2345   -1.8069
            13  O1a O     0.8379   -1.8069
            14  C7a C    -2.9897    1.4897
            15  O7a O    -1.0759    2.0035
            16  O2b O     2.2345   -2.6103
            17  O7a O    -3.7897    1.4897
            18  R   R    -2.5828    2.1897
            19  C7a C    -1.0759    2.8138
            20  P1b P     3.1034   -2.6207
            21  O7a O    -1.7759    3.2103
            22  R   R    -0.3759    3.2103
            23  O1c O     3.9034   -2.6103
            24  O1c O     3.1000   -1.7759
            25  O3b O     3.1034   -3.4241
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   20  25 2


entry: C03893
name: --- - Poly(alpha-L-1,4-guluronate)
formula: (C12H16O13)n
kcf:
ATOM        27
            1   C1y C    20.9300  -14.4200
            2   C1y C    20.9300  -15.8200
            3   C1y C    22.1200  -16.5200
            4   C1y C    23.3800  -15.8200
            5   C1y C    23.3800  -14.4200
            6   O2x O    22.1200  -13.7200
            7   C1y C    28.5600  -15.8200
            8   C1y C    28.5600  -14.4200
            9   O2a O    25.9700  -13.4400
            10  O2x O    29.8200  -16.5200
            11  C1y C    31.0100  -15.8200
            12  C1y C    31.0100  -14.4200
            13  C1y C    29.8200  -13.7200
            14  C6a C    19.7400  -13.7200
            15  O1a O    22.1200  -17.9200
            16  O1a O    19.7400  -16.5200
            17  O1a O    29.8200  -12.3200
            18  O1a O    32.2000  -13.7200
            19  O1a O    32.2000  -16.5200
            20  O6a O    18.5500  -14.4200
            21  O6a O    19.7400  -12.3200
            22  Z   *    16.8700  -16.5200
            23  Z   *    35.5600  -16.5200
            24  O1a O    24.5700  -16.7300
            25  C6a C    27.3700  -16.5200
            26  O6a O    26.1800  -15.6100
            27  O6a O    27.3700  -17.9200
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1 #Up
            9     5   9 1 #Down
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   14   1 1 #Down
            16    3  15 1 #Up
            17    2  16 1 #Down
            18   13  17 1 #Down
            19   12  18 1 #Down
            20   11  19 1 #Up
            21   14  20 2
            22   14  21 1
            23   16  22 1
            24   19  23 1
            25    4  24 1 #Up
            26    7  25 1 #Up
            27   25  26 1
            28   25  27 2


entry: C03894
name: --- - Propane-1,2-diol 1-phosphate
formula: C3H9O5P
kcf:
ATOM        9
            1   P1b P    20.2508  -14.7636
            2   O2b O    18.8529  -14.7764
            3   O1c O    21.6490  -14.7636
            4   O1c O    20.2445  -13.3655
            5   O3b O    20.2508  -16.1682
            6   C1b C    17.6416  -15.4724
            7   C1c C    16.4239  -14.7764
            8   C1a C    15.2126  -15.4724
            9   O1a O    16.4239  -13.3718
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1


entry: C03895
name: --- - Peptide-L-methionine (S)-S-oxide
formula: C6H10N2O3SR2
kcf:
ATOM        14
            1   C1c C    24.2675  -18.0513
            2   C5a C    23.0558  -17.3488
            3   C1b C    24.2675  -19.4502
            4   N1b N    25.4851  -17.3488
            5   N1b N    21.8442  -18.0513
            6   O5a O    23.0558  -15.9499
            7   C1b C    23.0558  -20.1526
            8   C5a C    26.6968  -18.0513
            9   R   R    20.6325  -17.3488
            10  S4a S    23.0558  -21.5517
            11  O5a O    26.6968  -19.4502
            12  R   R    27.9085  -17.3488
            13  C1a C    21.8442  -22.2481
            14  O3c O    24.2675  -22.2481
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 1
            10    8  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 2


entry: C03896
name: --- - Protein(N-Glu, Asp, Cystine)
formula: C15H23N4O10S2R
kcf:
ATOM        32
            1   C1c C     0.6207    0.9345
            2   C5a C     0.6138    0.2931
            3   N1b N    -0.0621    1.3793
            4   C1b C     1.2621    1.3069
            5   N1b N    -0.1379   -0.2414
            6   O5a O     1.2724   -0.1276
            7   C5a C    -0.9448    1.7276
            8   C6a C     1.2586    2.0517
            9   C1c C    -0.3862   -0.9000
            10  C1c C    -1.6414    1.4793
            11  O5a O    -0.9448    2.4655
            12  O6a O     0.6759    2.4345
            13  O6a O     1.9207    2.4414
            14  C1b C    -0.0069   -1.5414
            15  C6a C    -1.0828   -0.8931
            16  C1b C    -2.2586    1.8966
            17  N1b N    -1.6448    0.6517
            18  S3a S     0.8655   -1.5276
            19  O6a O    -1.4517   -0.2414
            20  O6a O    -1.3966   -1.5655
            21  C1b C    -2.9621    1.6448
            22  R   R    -2.7172    0.2034
            23  S3a S     1.4724   -2.2724
            24  C6a C    -3.4310    2.2276
            25  C1b C     2.0621   -3.0035
            26  O6a O    -4.1621    2.1034
            27  O6a O    -3.1690    2.9345
            28  C1c C     2.7966   -2.8897
            29  C6a C     3.3310   -3.4138
            30  N1a N     3.1552   -2.2000
            31  O6a O     4.0690   -3.2793
            32  O6a O     3.0172   -4.0828
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2


entry: C03897
name: --- - Quercetin 3,3',7-trissulfate
formula: C15H10O16S3
kcf:
ATOM        34
            1   O2a O     7.3053   -6.0197
            2   S4a S     8.0536   -6.0197
            3   O1d O     8.0502   -6.7680
            4   O3c O     8.8019   -6.0197
            5   O3c O     8.0502   -5.2680
            6   C8y C     4.6635   -5.9467
            7   C8y C     4.6531   -6.7294
            8   C8y C     5.3118   -5.5674
            9   O2x O     4.0014   -5.5639
            10  C8y C     4.0049   -7.0880
            11  O2a O     5.3186   -7.0846
            12  C8x C     5.3083   -4.8225
            13  C8x C     5.9635   -5.9398
            14  C8y C     3.3428   -5.9501
            15  C8y C     3.3428   -6.7087
            16  O5x O     4.0049   -7.8398
            17  S4a S     6.0669   -7.0846
            18  C8x C     5.9531   -4.4398
            19  C8y C     6.5980   -5.5949
            20  C8x C     2.6876   -5.5742
            21  C8y C     2.6876   -7.0915
            22  O1d O     6.0635   -7.8329
            23  O3c O     6.8152   -7.0846
            24  O3c O     6.0635   -6.3329
            25  C8y C     6.6049   -4.8122
            26  C8y C     2.0359   -5.9501
            27  C8x C     2.0359   -6.7087
            28  O1a O     2.6842   -7.8432
            29  O1a O     7.2566   -4.4398
            30  O2a O     1.3876   -5.5742
            31  S4a S     0.6359   -5.5742
            32  O1d O     0.6359   -4.8260
            33  O3c O    -0.1124   -5.5742
            34  O3c O     0.6359   -6.3260
BOND        36
            1     2   5 2
            2     1   2 1
            3     2   3 1
            4     2   4 2
            5     6   7 2
            6     6   8 1
            7     6   9 1
            8     7  10 1
            9     7  11 1
            10    8  12 1
            11    8  13 2
            12    9  14 1
            13   10  15 1
            14   10  16 2
            15   11  17 1
            16   12  18 2
            17   13  19 1
            18   14  20 1
            19   15  21 1
            20   17  22 1
            21   17  23 2
            22   17  24 2
            23   18  25 1
            24   20  26 2
            25   21  27 2
            26   21  28 1
            27   25  29 1
            28   26  30 1
            29   30  31 1
            30   31  32 1
            31   31  33 2
            32   31  34 2
            33   14  15 2
            34   19  25 2
            35   26  27 1
            36   19   1 1


entry: C03898
name: --- - Quercetin 3,4',7-trissulfate
formula: C15H10O16S3
kcf:
ATOM        34
            1   C8y C     0.0931   -0.0828
            2   C8y C     0.0828   -0.8655
            3   C8y C     0.7414    0.2966
            4   O2x O    -0.5690    0.3000
            5   C8y C    -0.5655   -1.2241
            6   O2a O     0.7483   -1.2241
            7   C8x C     0.7379    1.0414
            8   C8x C     1.3931   -0.0759
            9   C8y C    -1.2276   -0.0862
            10  C8y C    -1.2276   -0.8448
            11  O5x O    -0.5655   -1.9759
            12  S4a S     1.4966   -1.2207
            13  C8y C     1.3828    1.4241
            14  C8x C     2.0276    0.2690
            15  C8x C    -1.8862    0.2897
            16  C8y C    -1.8862   -1.2276
            17  O1d O     1.4931   -1.9690
            18  O3c O     2.2448   -1.2207
            19  O3c O     1.4931   -0.4690
            20  C8y C     2.0345    1.0517
            21  O1a O     1.3966    2.1310
            22  C8y C    -2.5345   -0.0862
            23  C8x C    -2.5345   -0.8448
            24  O1a O    -1.8862   -1.9793
            25  O2a O     2.6828    1.4241
            26  O2a O    -3.1828    0.2897
            27  S4a S     3.4345    1.4241
            28  S4a S    -3.9345    0.2897
            29  O1d O     3.4345    0.6759
            30  O3c O     3.4483    2.2034
            31  O3c O     4.1828    1.4241
            32  O1d O    -3.9345    1.0379
            33  O3c O    -4.6828    0.2897
            34  O3c O    -3.9345   -0.4621
BOND        36
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 2
            18   12  19 2
            19   13  20 1
            20   13  21 1
            21   15  22 2
            22   16  23 2
            23   16  24 1
            24   20  25 1
            25   22  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   27  31 2
            31   28  32 1
            32   28  33 2
            33   28  34 2
            34    9  10 2
            35   14  20 2
            36   22  23 1


entry: C03899
name: --- - S-(2-Hydroxyacyl)glutathione
formula: C12H18N3O8SR
kcf:
ATOM        25
            1   C1c C     0.4724   -0.4931
            2   N1b N    -0.2172   -0.8931
            3   C1b C     0.4862    0.4517
            4   C5a C     1.1621   -0.8931
            5   C5a C    -0.9103   -0.4931
            6   S2a S     1.2034    0.8621
            7   N1b N     1.8759   -0.4828
            8   O5a O     1.1621   -1.6897
            9   C1b C    -1.6000   -0.8931
            10  O5a O    -0.9103    0.3069
            11  C5a C     1.2138    1.6621
            12  C1b C     2.5897   -0.8966
            13  C1b C    -2.2897   -0.4931
            14  C1c C     0.5276    2.0690
            15  O5a O     1.9138    2.0483
            16  C6a C     3.3069   -0.4828
            17  C1c C    -2.9828   -0.8931
            18  O1a O     0.5379    2.8655
            19  R   R    -0.1655    1.6759
            20  O6a O     4.0207   -0.8966
            21  O6a O     3.3069    0.3414
            22  C6a C    -3.6759   -0.4931
            23  N1a N    -2.9828   -1.6897
            24  O6a O    -4.3655   -0.8966
            25  O6a O    -3.6724    0.3069
BOND        24
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   17  23 1 #Down
            23   22  24 1
            24   22  25 2


entry: C03900
name: --- - S-(4-Bromophenyl)-L-cysteine
formula: C9H10BrNO2S
kcf:
ATOM        14
            1   C1c C    20.6981  -14.2384
            2   C6a C    21.9976  -13.7883
            3   C1b C    19.5634  -13.4713
            4   N1a N    20.6917  -15.9054
            5   O6a O    23.1195  -14.5807
            6   O6a O    21.9976  -12.4254
            7   S2a S    18.4795  -14.2701
            8   C8y C    17.2940  -14.9673
            9   C8x C    17.2940  -16.3618
            10  C8x C    16.0834  -14.2763
            11  C8x C    16.0834  -17.0655
            12  C8x C    14.8854  -14.9673
            13  C8y C    14.8854  -16.3618
            14  X   Br   13.6936  -17.0464
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 2
            13   13  14 1
            14   12  13 1


entry: C03901
name: --- - Thiomorpholine 3-carboxylate
formula: C5H9NO2S
kcf:
ATOM        9
            1   C1y C    18.4753  -14.7900
            2   C1x C    18.4753  -13.3819
            3   N1x N    17.2528  -15.5005
            4   C6a C    19.6849  -15.4812
            5   S2x S    17.2528  -12.6842
            6   C1x C    16.0494  -14.7900
            7   O6a O    19.6786  -17.0165
            8   O6a O    20.8818  -14.7837
            9   C1x C    16.0494  -13.3819
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 1


entry: C03904
name: --- - alpha-N-Peptidyl-L-glutamate
formula: C9H13N3O6R2(C2H2NOR)n
kcf:
ATOM        25
            1   C1c C     2.7828    0.1138
            2   N1b N     2.0690    0.5241
            3   C1b C     2.7828   -0.7138
            4   C6a C     3.4931    0.5241
            5   C5a C     1.3552    0.1138
            6   C1b C     3.4966   -1.1241
            7   O6a O     4.2069    0.1138
            8   O6a O     3.4931    1.3517
            9   C1c C     0.6448    0.5241
            10  O5a O     1.3552   -0.7138
            11  C6a C     3.4966   -1.9483
            12  N1b N    -0.0690    0.1138
            13  R   R     0.6448    1.3517
            14  O6a O     4.2103   -2.3621
            15  O6a O     2.7828   -2.3621
            16  C5a C    -1.1138    0.5241
            17  C1c C    -1.8276    0.1138
            18  O5a O    -1.1138    1.3517
            19  N1b N    -2.5379    0.5241
            20  R   R    -1.8276   -0.7138
            21  C5a C    -3.5379    0.1138
            22  C1c C    -4.2517    0.5241
            23  O5a O    -3.5379   -0.7138
            24  N1a N    -4.9655    0.1138
            25  R   R    -4.2517    1.3517
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 1
            19   17  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1 #Up


entry: C03905
name: --- - alpha-N-Peptidyl-L-glutamine
formula: C9H14N4O5R2(C2H2NOR)n
kcf:
ATOM        25
            1   C1c C     2.7828    0.1138
            2   N1b N     2.0690    0.5241
            3   C1b C     2.7828   -0.7138
            4   C6a C     3.4931    0.5241
            5   C5a C     1.3552    0.1138
            6   C1b C     3.4966   -1.1241
            7   O6a O     4.2069    0.1138
            8   O6a O     3.4931    1.3517
            9   C1c C     0.6448    0.5241
            10  O5a O     1.3552   -0.7138
            11  C5a C     3.4966   -1.9483
            12  N1b N    -0.0690    0.1138
            13  R   R     0.6448    1.3517
            14  N1a N     4.2103   -2.3621
            15  O5a O     2.7828   -2.3621
            16  C5a C    -1.1138    0.5241
            17  C1c C    -1.8276    0.1138
            18  O5a O    -1.1138    1.3517
            19  N1b N    -2.5379    0.5241
            20  R   R    -1.8276   -0.7138
            21  C5a C    -3.5379    0.1138
            22  C1c C    -4.2517    0.5241
            23  O5a O    -3.5379   -0.7138
            24  N1a N    -4.9655    0.1138
            25  R   R    -4.2517    1.3517
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 1
            19   17  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1 #Up


entry: C03906
name: --- - beta-L-Arabinose 1-phosphate
formula: C5H11O8P
kcf:
ATOM        14
            1   P1b P     6.0363  -11.3117
            2   O2b O     5.2172  -11.3117
            3   O1c O     6.8513  -11.3117
            4   O1c O     6.0363  -10.4892
            5   O3b O     6.0363  -12.1267
            6   C1y C     4.4223  -11.7210
            7   C1y C     4.4223  -12.5401
            8   O2x O     3.7122  -11.3117
            9   C1y C     3.7122  -12.9527
            10  O1a O     5.1365  -12.9527
            11  C1x C     2.9980  -11.7210
            12  C1y C     2.9980  -12.5401
            13  O1a O     3.7122  -13.7719
            14  O1a O     2.2837  -12.9458
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   12  14 1 #Up
            14   11  12 1


entry: C03908
name: --- - trans-5-O-Caffeoyl-D-quinate
formula: C16H18O9
kcf:
ATOM        25
            1   C1y C     0.4448    1.0448
            2   C1x C     0.4448    1.8035
            3   C1y C     1.0966    0.6621
            4   O7a O    -0.2034    0.6690
            5   C1z C     1.0931    2.1724
            6   C1y C     1.7517    1.0448
            7   O1a O     0.5586    0.1310
            8   C7a C    -0.8517    0.2966
            9   C1x C     1.7517    1.8035
            10  C6a C     1.6379    2.6862
            11  O1a O     0.5586    2.7103
            12  O1a O     2.3966    0.6690
            13  C2b C    -0.8517   -0.4552
            14  O7a O    -1.5035    0.6655
            15  O6a O     2.3552    2.4655
            16  O6a O     1.4655    3.4172
            17  C2b C    -1.5000   -0.8310
            18  C8y C    -1.4966   -1.5793
            19  C8x C    -0.8379   -1.9552
            20  C8x C    -2.1448   -1.9552
            21  C8y C    -0.8379   -2.7138
            22  C8x C    -2.1448   -2.7138
            23  C8y C    -1.4966   -3.0966
            24  O1a O    -0.1897   -3.0897
            25  O1a O    -1.5000   -3.8483
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    5  11 1 #Down
            11    6  12 1 #Up
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   10  16 2
            16   13  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23   21  24 1
            24   23  25 1
            25    6   9 1
            26   22  23 1


entry: C03909
name: --- - (1,4-alpha-D-Galacturonosyl)n - (1,4-alpha-D-Galacturonosyl)n+1
formula: (C6H8O7)n
kcf:
ATOM        15
            1   C1y C    -0.5345    0.4345
            2   C1y C    -0.5345   -0.3931
            3   O2x O     0.1897    0.8483
            4   C6a C    -1.2483    0.8483
            5   C1y C     0.1897   -0.8103
            6   O1a O    -1.2414   -0.8103
            7   C1y C     0.9103    0.4345
            8   O6a O    -1.9690    0.4345
            9   O6a O    -1.2483    1.6759
            10  C1y C     0.9103   -0.3931
            11  O1a O     0.1897   -1.6345
            12  Z   *    -2.4241   -1.2138
            13  O1a O     1.6241    0.8517
            14  O1a O     1.6241   -0.8103
            15  Z   *     2.8517    0.8379
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Down
            13   10  14 1 #Down
            14   13  15 1
            15    7  10 1


entry: C03910
name: --- - (24R,24'R)-Fucosterol epoxide - (24R,28R)-Fucosterol epoxide
formula: C29H48O2
kcf:
ATOM        31
            1   C1y C    17.2266  -17.1644
            2   C1y C    18.4110  -16.4874
            3   C1y C    16.0421  -16.4759
            4   C1x C    17.2266  -18.5354
            5   C1z C    18.4284  -15.1163
            6   C1x C    20.7798  -16.5107
            7   C1z C    14.8518  -17.1527
            8   C1x C    16.0536  -15.1047
            9   C2x C    16.0305  -19.2239
            10  C1y C    19.6245  -14.4512
            11  C1x C    17.2497  -14.4221
            12  C1a C    18.4167  -13.7394
            13  C1x C    20.7973  -15.1454
            14  C2y C    14.8460  -18.5295
            15  C1x C    13.6616  -16.4700
            16  C1a C    14.8401  -15.7757
            17  C1c C    19.6186  -13.0801
            18  C1x C    13.6616  -19.2180
            19  C1x C    12.4713  -17.1527
            20  C1b C    20.7973  -12.3857
            21  C1a C    18.4167  -12.3857
            22  C1y C    12.4713  -18.5295
            23  C1b C    21.9874  -13.0685
            24  O1a O    11.2811  -19.2180
            25  C1c C    24.3563  -13.0625
            26  C1a C    24.3563  -14.4338
            27  C1a C    25.5466  -12.3683
            28  C1a C    21.9874  -10.3262
            29  C1y C    23.1720  -11.0030
            30  C1z C    23.1737  -12.3735
            31  O2x O    24.3607  -11.6793
BOND        35
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     4   9 1
            7     5  10 1
            8     5  11 1
            9     5  12 1 #Up
            10    6  13 1
            11    7  14 1
            12    7  15 1
            13    7  16 1 #Up
            14   10  17 1
            15   14  18 1
            16   15  19 1
            17   17  20 1
            18   17  21 1 #Down
            19   18  22 1
            20   20  23 1
            21   22  24 1 #Up
            22   23  30 1
            23   30  25 1
            24   25  26 1
            25   25  27 1
            26   29  28 1
            27    8  11 1
            28    9  14 2
            29   10  13 1
            30   19  22 1
            31    1   2 1
            32    1   3 1
            33   29  30 1
            34   29  31 1 #Up
            35   30  31 1 #Up


entry: C03912
name: --- - (S)-1-Pyrroline-5-carboxylate - L-1-Pyrroline-5-carboxylate - 1-Pyrroline-5-carboxylate
formula: C5H7NO2
kcf:
ATOM        8
            1   C1y C    18.4024  -14.4794
            2   C6a C    19.4905  -15.1070
            3   C1x C    18.4024  -13.2300
            4   N2x N    17.3200  -15.1070
            5   O6a O    19.4905  -16.5020
            6   O6a O    20.6429  -14.4794
            7   C1x C    16.2434  -13.2300
            8   C2x C    16.2434  -14.4794
BOND        8
            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 2
            8     7   8 1


entry: C03914
name: --- - (S)-beta-Methylindolepyruvate
formula: C12H11NO3
kcf:
ATOM        16
            1   C8y C    16.2001  -15.1937
            2   C8y C    18.5375  -15.1937
            3   C8y C    16.2001  -16.5433
            4   C8x C    15.0283  -14.5311
            5   C1c C    19.4760  -14.2550
            6   C8x C    18.5375  -16.5433
            7   N4x N    17.3656  -17.2243
            8   C8x C    15.0283  -17.2243
            9   C8x C    13.8751  -15.1937
            10  C5a C    20.7644  -14.5986
            11  C1a C    19.1324  -12.9606
            12  C8x C    13.8751  -16.5433
            13  C6a C    21.7091  -13.6539
            14  O5a O    21.1140  -15.8868
            15  O6a O    22.9975  -13.9974
            16  O6a O    21.3655  -12.3654
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    8  12 2
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   13  16 2
            16    6   7 1
            17    9  12 1


entry: C03915
name: --- - 1-O-Sinapoyl beta-D-glucoside
formula: C17H22O10
kcf:
ATOM        27
            1   C8y C    20.7417  -14.7900
            2   C8x C    20.7096  -16.1774
            3   C8x C    21.9559  -14.0769
            4   C2b C    19.5277  -14.0963
            5   C8y C    21.9685  -16.8905
            6   C8y C    23.1827  -14.7771
            7   C2b C    19.5214  -12.7023
            8   C8y C    23.1762  -16.2351
            9   O2a O    21.9622  -18.2908
            10  O2a O    24.3902  -14.0769
            11  C7a C    18.3072  -12.0086
            12  O1a O    24.3967  -16.8968
            13  C1a C    20.7482  -18.9845
            14  C1a C    25.5979  -14.7706
            15  O7a O    17.0932  -12.7086
            16  O7a O    18.3072  -10.6081
            17  C1y C    15.8920  -13.3960
            18  O2x O    14.6652  -12.7086
            19  C1y C    15.8920  -14.8028
            20  C1y C    13.4575  -13.3960
            21  C1y C    14.6652  -15.4965
            22  O1a O    17.0932  -15.4965
            23  C1y C    13.4575  -14.8028
            24  C1b C    12.2564  -12.7086
            25  O1a O    14.6715  -16.8968
            26  O1a O    12.2564  -15.4965
            27  O1a O    11.1899  -13.6015
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   17  15 1 #Up
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1 #Down
            22   20  23 1
            23   20  24 1 #Up
            24   21  25 1 #Up
            25   23  26 1 #Down
            26   24  27 1
            27    6   8 1
            28   21  23 1


entry: C03916
name: --- - 1-Oleoylglycerophosphocholine - 1-Oleoyl-sn-glycero-3-phosphocholine
formula: C26H53NO7P
kcf:
ATOM        35
            1   C1b C    -3.9069   -0.2000
            2   C1c C    -3.9000    0.8931
            3   O2b O    -3.2172   -0.6103
            4   C1b C    -3.1586    1.3069
            5   O1a O    -4.5586    1.2966
            6   P1b P    -2.4379   -0.6103
            7   O7a O    -2.4345    0.8690
            8   O2b O    -1.6690   -0.6103
            9   O1c O    -2.4379    0.1724
            10  O3b O    -2.4345   -1.4448
            11  C7a C    -1.6965    1.2793
            12  C1b C    -1.2759   -1.2759
            13  C1b C    -0.9690    0.8517
            14  O7a O    -1.6862    2.1310
            15  C1b C    -0.5069   -1.2759
            16  C1b C    -0.2517    1.2552
            17  N1d N    -0.1172   -1.9483 #+
            18  C1b C     0.4586    0.8345
            19  C1a C     0.6517   -1.9483
            20  C1a C    -0.5069   -2.6172
            21  C1a C     0.3931   -2.7103
            22  C1b C     1.1793    1.2414
            23  C1b C     1.8897    0.8207
            24  C1b C     2.6069    1.2241
            25  C1b C     3.3172    0.8034
            26  C2b C     4.0379    1.2103
            27  C2b C     4.7448    0.7897
            28  C1b C     4.7379   -0.0345
            29  C1b C     4.0172   -0.4414
            30  C1b C     3.3103   -0.0207
            31  C1b C     2.5897   -0.4241
            32  C1b C     1.8793   -0.0069
            33  C1b C     1.1621   -0.4103
            34  C1b C     0.4517    0.0103
            35  C1a C    -0.2690   -0.3966
BOND        34
            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     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1


entry: C03917
formula: C19H30O2
name:
--- 
- 17beta-Hydroxyandrostan-3-one
- 5alpha-Dihydrotestosterone
- Androstanolone
- 17beta-Hydroxy-5alpha-androstan-3-one

kcf:
ATOM        21
            1   C1y C     0.4655   -0.3586
            2   C1y C    -0.1966    0.0241
            3   C1y C     1.1310    0.0310
            4   C1x C     0.4690   -1.1241
            5   C1z C    -0.8103   -0.3621
            6   C1x C    -0.2103    0.8069
            7   C1z C     1.1310    0.8000
            8   C1x C     2.4586    0.0241
            9   C1x C    -0.1931   -1.5000
            10  C1y C    -0.8103   -1.1103
            11  C1x C    -1.5138    0.0138
            12  C1a C    -0.9034    0.4793
            13  C1x C     0.4621    1.1793
            14  C1y C     1.8000    1.1828
            15  C1a C     1.1069    1.6793
            16  C1x C     2.4621    0.7931
            17  C1x C    -1.5138   -1.5035
            18  C1x C    -2.1621   -0.3621
            19  O1a O     1.8000    1.9310
            20  C5x C    -2.1621   -1.1207
            21  O5x O    -2.8138   -1.4931
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 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C03918
name: --- - 2,4-Dichloro-cis,cis-muconate
formula: C6H4Cl2O4
kcf:
ATOM        12
            1   C2c C    -0.1069   -0.4379
            2   C2b C    -0.1069    0.3138
            3   C2b C    -0.7586   -0.8138
            4   X   Cl    0.5414   -0.8138
            5   C2c C     0.5414    0.6862
            6   C6a C    -1.4069   -0.4379
            7   C6a C     1.1897    0.3138
            8   X   Cl    0.5414    1.4379
            9   O6a O    -1.4034    0.3138
            10  O6a O    -2.0552   -0.8138
            11  O6a O     1.1897   -0.4379
            12  O6a O     1.8379    0.6897
BOND        11
            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  10 2
            10    7  11 1
            11    7  12 2


entry: C03919
name: --- - 2,4-Dioxotetrahydropyrimidine
formula: C4H6N2O2
kcf:
ATOM        8
            1   N1x N    19.0448  -14.8046
            2   C5x C    17.8230  -15.5146
            3   C5x C    19.0448  -13.3971
            4   C1x C    16.6203  -14.8046
            5   O5x O    17.8230  -16.9091
            6   N1x N    17.8230  -12.7063
            7   O5x O    20.2475  -12.7000
            8   C1x C    16.6203  -13.3971
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   8 1


entry: C03920
name: --- - 2-(Methylthio)ethanesulfonate - Methylcoenzyme M - Methyl CoM
formula: C3H8O3S2
kcf:
ATOM        8
            1   C1b C    18.7857  -14.8106
            2   S4a S    20.1476  -14.8169
            3   C1b C    17.6614  -13.9625
            4   O1d O    20.1412  -16.2110
            5   O3c O    21.5288  -14.8741
            6   O3c O    20.1284  -13.3522
            7   S2a S    16.4344  -14.6306
            8   C1a C    15.2460  -13.9048
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     2   6 2
            6     3   7 1
            7     7   8 1


entry: C03921
name: --- - 2-Dehydro-3-deoxy-D-glucarate
formula: C6H8O7
kcf:
ATOM        13
            1   O6a O     2.5833   -5.8000
            2   C6a C     3.3000   -5.3875
            3   C5a C     4.0166   -5.8000
            4   C1b C     4.7333   -5.3875
            5   C1c C     5.4500   -5.8000
            6   C1c C     6.1625   -5.3875
            7   C6a C     6.8791   -5.8000
            8   O6a O     7.5958   -5.3875
            9   O6a O     3.3000   -4.5583
            10  O1a O     6.1625   -4.5583
            11  O6a O     6.8791   -6.6292
            12  O5a O     4.0166   -6.6292
            13  O1a O     5.4511   -6.6250
BOND        12
            1     6   7 1
            2     3   4 1
            3     7   8 1
            4     2   9 2
            5     4   5 1
            6     6  10 1 #Down
            7     2   3 1
            8     7  11 2
            9     5   6 1
            10    3  12 2
            11    1   2 1
            12    5  13 1 #Up


entry: C03922
name: --- - 2-Deoxystreptamine antibiotic
formula: C6H12N2O3R2
kcf:
ATOM        13
            1   C1y C    -0.5517   -0.5103
            2   C1y C    -0.5517    0.3172
            3   C1y C     0.1655   -0.9241
            4   O2a O    -1.2724   -0.9241
            5   C1y C     0.1655    0.7345
            6   O1a O    -1.2690    0.7310
            7   C1x C     0.8828   -0.5103
            8   N1a N     0.1690   -1.7483
            9   R   R    -1.2724   -1.7483
            10  C1y C     0.8828    0.3172
            11  O2a O     0.1690    1.5621
            12  N1a N     1.6000    0.7276
            13  R   R     0.8828    1.9759
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11   10  12 1 #Down
            12   11  13 1
            13    7  10 1


entry: C03924
name: --- - 3'-Phosphooligoribonucleotide
formula: C10H18O13P2R2(C5H8O6PR)n
kcf:
ATOM        40
            1   C1y C     0.0759    0.1069
            2   C1y C    -0.1759    0.8793
            3   C1y C     0.9034    0.1069
            4   O2b O    -0.4207   -0.5897
            5   O2x O     0.4759    1.3517
            6   C1b C    -0.9897    1.1414
            7   C1y C     1.1379    0.8655
            8   O1a O     1.3897   -0.5517
            9   P1b P    -0.4241   -1.4379
            10  O2b O    -1.1690    2.3034
            11  R   R     1.9207    1.1138
            12  O2b O     0.4310   -1.4379
            13  O1c O    -0.4276   -2.2931
            14  O3b O    -1.2793   -1.4345
            15  P1b P    -1.9655    2.3000
            16  C1b C     0.6000   -2.6000
            17  O2b O    -1.9586    3.1000
            18  O1c O    -1.9690    1.4966
            19  O3b O    -2.7655    2.3034
            20  C1y C     1.4138   -2.8655
            21  C1y C    -1.4897    3.7517
            22  C1y C     1.6655   -3.6379
            23  O2x O     2.0690   -2.3931
            24  C1y C    -1.7414    4.5138
            25  C1y C    -0.6621    3.7517
            26  C1y C     2.4931   -3.6379
            27  O2b O     1.1621   -4.3276
            28  C1y C     2.7276   -2.8759
            29  O2x O    -1.0897    4.9862
            30  C1b C    -2.5035    4.7552
            31  C1y C    -0.4241    4.5034
            32  O1a O    -0.1793    3.0897
            33  O1a O     2.9828   -4.2966
            34  P1b P     0.3448   -4.3241
            35  R   R     3.5414   -2.6069
            36  O1a O    -3.1000    4.2138
            37  R   R     0.3552    4.7414
            38  O1c O     0.3379   -5.1414
            39  O1c O     0.3379   -3.5069
            40  O3b O    -0.4759   -4.3207
BOND        42
            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 1
            39   34  40 2
            40    5   7 1
            41   26  28 1
            42   29  31 1


entry: C03925
name: --- - 3,5-Dibromo-4-hydroxybenzoate
formula: C7H4Br2O3
kcf:
ATOM        12
            1   C8y C    18.4100  -13.7127
            2   C8x C    17.1990  -14.4112
            3   C8x C    19.6275  -14.4112
            4   C6a C    18.4037  -12.3223
            5   C8y C    17.1990  -15.8208
            6   C8y C    19.6275  -15.8208
            7   O6a O    19.6082  -11.6238
            8   O6a O    17.1925  -11.6301
            9   C8y C    18.4100  -16.5322
            10  X   Br   15.9878  -16.5128
            11  X   Br   20.8385  -16.5128
            12  O1a O    18.4037  -17.9290
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12    6   9 1


entry: C03926
name: --- - 3-Dehydro-2-deoxy-D-gluconate
formula: C6H10O6
kcf:
ATOM        12
            1   C5a C    18.2012  -14.1191
            2   C1c C    18.2012  -15.4878
            3   C1b C    18.8573  -12.8514
            4   O5a O    16.8944  -14.1575
            5   C1c C    18.2012  -16.8627
            6   O1a O    19.7780  -15.4562
            7   C6a C    18.2012  -11.3756
            8   C1b C    18.2012  -18.2314
            9   O1a O    19.7780  -16.9011
            10  O6a O    17.0156  -10.6880
            11  O6a O    19.3870  -10.6880
            12  O1a O    17.2173  -18.8873
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1


entry: C03927
name: --- - 3-Hydroxy-4H-pyrid-4-one - 3-Hydroxypyridin-4(1H)-one - 3-Hydroxy-4(1H)-pyridinone
formula: C5H5NO2
kcf:
ATOM        8
            1   C8y C    17.8232  -14.0344
            2   C8y C    19.0440  -14.7309
            3   C8x C    16.6216  -14.7309
            4   O5x O    17.8232  -12.6410
            5   C8x C    19.0440  -16.1373
            6   O1a O    20.2457  -14.0279
            7   C8x C    16.6216  -16.1373
            8   N4x N    17.8232  -16.8466
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     5   8 1
            8     7   8 1


entry: C03928
name: --- - 3-Phosphoglycerol-glutathione
formula: C13H24N3O11PS
kcf:
ATOM        29
            1   C1c C    23.4091  -14.6518
            2   N1b N    22.2208  -15.3923
            3   C5a C    24.6410  -15.3176
            4   C1b C    23.3593  -13.2582
            5   C5a C    20.9888  -14.7326
            6   N1b N    25.8293  -14.5771
            7   O5a O    24.6145  -16.7112
            8   S1a S    24.5475  -12.5179
            9   C1b C    19.7944  -15.4668
            10  O5a O    21.0090  -13.4029
            11  C1b C    27.0611  -15.2366
            12  C1b C    18.5624  -14.8073
            13  C6a C    28.2495  -14.4963
            14  C1c C    17.3742  -15.6178
            15  O6a O    29.4813  -15.1557
            16  O6a O    28.2759  -13.1663
            17  C7a C    16.1361  -14.8882
            18  N1a N    17.4176  -17.0175
            19  O7a O    14.9850  -15.6846
            20  O7a O    16.1610  -13.4821
            21  C1b C    13.7718  -14.9816
            22  C1c C    12.5649  -15.6846
            23  C1b C    11.3515  -14.9816
            24  O1a O    12.5649  -17.0845
            25  O2b O    10.1384  -15.6846
            26  P1b P     8.7323  -15.6784
            27  O1c O     7.3325  -15.6784
            28  O1c O     8.7262  -17.0782
            29  O3b O     8.7262  -14.2785
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    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 1 #Down
            18   17  19 1
            19   17  20 2
            20   19  21 1
            21   21  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   26  29 2


entry: C03929
name: --- - 3-tert-Butyl-5-methylcatechol
formula: C11H16O2
kcf:
ATOM        13
            1   C8y C    18.4352  -14.7834
            2   C8y C    19.6524  -14.0759
            3   C8x C    17.2307  -14.0759
            4   C1d C    18.4289  -16.1727
            5   C8y C    19.6524  -12.6739
            6   O1a O    20.8506  -14.7642
            7   C8y C    17.2307  -12.6739
            8   C1a C    17.1607  -16.7909
            9   C1a C    19.8369  -16.7974
            10  C1a C    18.4034  -17.8740
            11  C8x C    18.4352  -11.9792
            12  O1a O    20.8506  -11.9792
            13  C1a C    16.0326  -11.9792
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13    7  11 2


entry: C03930
name: --- - 3alpha-Hydroxyglycyrrhetinate
formula: C30H46O4
kcf:
ATOM        34
            1   C1y C    20.5985  -17.9412
            2   C1z C    21.7935  -18.6073
            3   C1z C    19.4294  -18.6270
            4   C5x C    20.5918  -16.5763
            5   C1z C    22.9690  -17.9282
            6   C1x C    21.7999  -19.9853
            7   C1a C    23.0082  -19.3192
            8   C1y C    19.4360  -19.9919
            9   C1x C    18.2343  -17.9543
            10  C1a C    19.3605  -17.1511
            11  C2x C    21.7738  -15.8905
            12  O5x O    19.3576  -15.8580
            13  C2y C    22.9624  -16.5699
            14  C1x C    24.1576  -18.6009
            15  C1a C    23.5968  -17.1502
            16  C1x C    20.6113  -20.6775
            17  C1z C    18.2538  -20.6906
            18  C1x C    17.0522  -18.6401
            19  C1y C    24.1315  -15.8710
            20  C1x C    25.3004  -18.0719
            21  C1y C    17.0588  -20.0050
            22  C1a C    16.9020  -21.7319
            23  C1a C    18.2538  -22.3364
            24  C1z C    25.3201  -16.5437
            25  C1x C    24.1118  -14.4997
            26  O1a O    15.8310  -20.5767
            27  C1x C    26.5085  -15.8449
            28  C1a C    26.5477  -17.2490
            29  C1z C    25.3004  -13.7942
            30  C1x C    26.5085  -14.4669
            31  C6a C    26.5216  -13.0759
            32  C1a C    24.2881  -12.7821
            33  O6a O    27.7560  -13.7747
            34  O6a O    26.6130  -11.7568
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 2
            12    5  13 1
            13    5  14 1
            14    5  15 1 #Down
            15    6  16 1
            16    8  17 1
            17    9  18 1
            18   13  19 1
            19   14  20 1
            20   17  21 1
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 1
            25   21  26 1 #Down
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1
            29   27  30 1
            30   29  31 1 #Up
            31   29  32 1 #Down
            32   31  33 1
            33   31  34 2
            34    8  16 1
            35   11  13 2
            36   18  21 1
            37   20  24 1
            38   29  30 1


entry: C03932
name: --- - 5-Dehydro-2-deoxy-D-gluconate
formula: C6H10O6
kcf:
ATOM        12
            1   C1c C    18.3127  -14.0978
            2   C1c C    18.3127  -15.5126
            3   C1b C    18.9226  -12.6961
            4   O1a O    16.9203  -14.0408
            5   C5a C    18.3127  -16.9207
            6   O1a O    19.7144  -15.5190
            7   C6a C    18.3127  -11.2748
            8   C1b C    18.3127  -18.3356
            9   O5a O    19.7144  -16.9337
            10  O6a O    17.0926  -10.5740
            11  O6a O    19.5392  -10.5740
            12  O1a O    17.3068  -19.0105
BOND        11
            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     5   8 1
            8     5   9 2
            9     7  10 1
            10    7  11 2
            11    8  12 1


entry: C03933
name: --- - 5-Glutamyl-D-glutamyl-peptide
formula: C10H16N3O6R
kcf:
ATOM        20
            1   C1c C    16.9495  -14.0502
            2   N1b N    18.0666  -14.9388
            3   C1b C    15.6780  -14.4513
            4   C6a C    17.3753  -12.7973
            5   C5a C    19.9368  -14.8834
            6   C1b C    15.2522  -15.7165
            7   O6a O    18.6592  -12.4146
            8   O6a O    16.3385  -11.9765
            9   C1b C    20.7761  -15.9265
            10  O5a O    20.3997  -13.6181
            11  C5a C    13.9129  -15.7289
            12  C1b C    22.0290  -15.4758
            13  N1b N    13.2773  -16.8953
            14  O5a O    13.2093  -14.5748
            15  C1c C    23.1339  -16.2227
            16  R   R    11.2794  -16.9016
            17  C6a C    24.3868  -15.7783
            18  N1a N    23.1276  -17.6483
            19  O6a O    25.4791  -16.5497
            20  O6a O    24.3868  -14.4513
BOND        19
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   17  19 1
            19   17  20 2


entry: C03935
name: --- - 6beta-Hydroxyestradiol-17beta
formula: C18H24O3
kcf:
ATOM        21
            1   C1y C    19.5491  -15.1553
            2   C1y C    18.3562  -14.4718
            3   C1y C    20.7485  -14.4593
            4   C1x C    19.5554  -16.5410
            5   C8y C    17.1692  -15.1677
            6   C1x C    18.3437  -13.0860
            7   C1z C    20.7485  -13.0736
            8   C1x C    23.1406  -14.4655
            9   C1y C    18.3623  -17.2182
            10  C8y C    17.1692  -16.5347
            11  C8x C    15.9824  -14.4903
            12  C1x C    19.5430  -12.3901
            13  C1y C    21.9539  -12.3840
            14  C1a C    20.7190  -11.8541
            15  C1x C    23.1470  -13.0860
            16  O1a O    18.3499  -18.6366
            17  C8x C    15.9824  -17.2245
            18  C8x C    14.8142  -15.1677
            19  O1a O    21.9477  -11.0292
            20  C8y C    14.8142  -16.5347
            21  O1a O    13.6398  -17.2058
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 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   11  18 2
            18   13  19 1 #Up
            19   17  20 2
            20   20  21 1
            21    7  12 1
            22    9  10 1
            23   13  15 1
            24   18  20 1


entry: C03940
name: --- - Anthocyanidin-3-O-beta-D-glucoside - Anthocyanidin-3-O-D-glucoside
formula: C21H19O10R2
kcf:
ATOM        33
            1   C8y C    29.3563  -19.2063
            2   C8y C    29.3505  -20.6624
            3   C8y C    28.0991  -18.3175
            4   O2x O    30.5844  -18.5454 #+
            5   C8x C    30.5727  -21.3583
            6   O2a O    28.1575  -21.3524
            7   C8x C    26.9120  -19.0308
            8   C8x C    28.0698  -16.9432
            9   C8y C    31.8007  -19.2589
            10  C8y C    31.8007  -20.6566
            11  C1y C    26.9471  -22.0542
            12  C8y C    25.7015  -18.3818
            13  C8y C    26.8593  -16.2708
            14  C8x C    33.0112  -18.5631
            15  C8y C    33.0112  -21.3641
            16  O2x O    25.7366  -21.3524
            17  C1y C    26.9471  -23.4517
            18  C8y C    25.6722  -16.9900
            19  R   R    24.5144  -19.0952
            20  R   R    26.8418  -14.8847
            21  C8y C    34.2100  -19.2589
            22  C8x C    34.2100  -20.6566
            23  O1a O    33.0171  -22.7500
            24  C1y C    24.5261  -22.0542
            25  C1y C    25.7366  -24.1477
            26  O1a O    28.1575  -24.1477
            27  O1a O    24.4559  -16.3116
            28  O1a O    35.4147  -18.5631
            29  C1y C    24.5261  -23.4517
            30  C1b C    23.3097  -21.3524
            31  O1a O    25.7424  -25.5512
            32  O1a O    23.3097  -24.1535
            33  O1a O    22.0992  -22.0484
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 2
            21   15  22 2
            22   15  23 1
            23   16  24 1
            24   17  25 1
            25   17  26 1 #Down
            26   18  27 1
            27   21  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1 #Up
            31   29  32 1 #Down
            32   30  33 1
            33    9  10 2
            34   13  18 2
            35   21  22 1
            36   25  29 1


entry: C03943
name: --- - (2R,4S)-2,4-Diaminopentanoate - D-threo-2,4-Diaminopentanoate - 2,4-Diaminopentanoate
formula: C5H12N2O2
kcf:
ATOM        9
            1   C1c C    18.5699  -16.8466
            2   C1b C    17.3723  -17.5402
            3   C6a C    19.7804  -17.5402
            4   N1a N    18.5699  -15.4524
            5   C1c C    16.1617  -16.8466
            6   O6a O    19.8097  -18.9939
            7   O6a O    20.9852  -16.8407
            8   C1a C    14.9570  -17.5402
            9   N1a N    16.1617  -15.4524
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 1 #Down


entry: C03944
name: --- - Dihydromethylsterigmatocystin
formula: C18H14O7
kcf:
ATOM        25
            1   C8y C    18.9507  -14.8190
            2   C8y C    17.8694  -15.5749
            3   C8y C    20.2606  -15.5444
            4   O2x O    18.9604  -13.5574
            5   C8y C    17.8817  -16.8340
            6   C1y C    15.5666  -15.5294
            7   C8y C    20.2089  -16.8217
            8   C8y C    21.3541  -14.7822
            9   C8y C    20.1538  -12.7735
            10  C8y C    19.0514  -17.4954
            11  O2x O    16.7363  -17.5199
            12  C1y C    15.5088  -16.8585
            13  C1x C    13.3339  -15.5479
            14  O2a O    21.4426  -17.4771
            15  C8y C    21.3419  -13.4349
            16  O5x O    22.5118  -15.4376
            17  C8x C    20.1661  -11.4261
            18  O1a O    19.0637  -18.8244
            19  O2x O    14.4336  -17.5384
            20  C1x C    13.2761  -16.8830
            21  C1a C    21.4548  -18.8061
            22  C8y C    22.4418  -12.7245
            23  C8x C    21.2930  -10.7034
            24  C8x C    22.4933  -11.3586
            25  O1a O    23.6053  -13.3736
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   17  23 2
            23   22  24 2
            24   22  25 1
            25    7  10 2
            26    9  15 2
            27   11  12 1
            28   19  20 1
            29   23  24 1


entry: C03946
name: --- - Flavonol 3-O-beta-D-glucoside - Flavonol 3-O-D-glucoside
formula: C21H20O8
comment: generic compound
kcf:
ATOM        29
            1   C8y C    28.3240  -19.1467
            2   C8y C    28.3811  -20.6211
            3   C8y C    29.5344  -18.4450
            4   O2x O    27.0878  -18.4385
            5   C8y C    27.0943  -21.2843
            6   O2a O    29.5150  -21.2586
            7   C8x C    29.5279  -17.0542
            8   C8x C    30.7512  -19.1403
            9   C8y C    25.8581  -19.1596
            10  C8y C    25.8581  -20.5759
            11  O5x O    27.0685  -22.6298
            12  C1y C    30.7320  -21.9602
            13  C8x C    30.7320  -16.3397
            14  C8x C    31.8917  -18.4385
            15  C8x C    24.6284  -18.4579
            16  C8x C    24.6284  -21.2907
            17  O2x O    31.9488  -21.2586
            18  C1y C    30.7320  -23.3639
            19  C8x C    31.9488  -17.0350
            20  C8x C    23.4180  -19.1596
            21  C8x C    23.4180  -20.5759
            22  C1y C    33.1656  -21.9602
            23  C1y C    31.9488  -24.0656
            24  O1a O    29.5150  -24.0656
            25  C1y C    33.1656  -23.3639
            26  C1b C    34.3631  -21.2586
            27  O1a O    31.9488  -25.4627
            28  O1a O    34.3631  -24.0656
            29  O1a O    35.4384  -22.1663
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11   12   6 1 #Down
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1 #Down
            27   25  28 1 #Up
            28   26  29 1
            29    9  10 2
            30   14  19 1
            31   20  21 1
            32   23  25 1


entry: C03947
name: --- - Glycerol 1,2-cyclic phosphate
formula: C3H7O5P
kcf:
ATOM        9
            1   C1y C     0.4069    0.4966
            2   O2x O     0.4069   -0.3379
            3   C1x C    -0.3138    0.9103
            4   C1b C     1.1276    0.9103
            5   P1b P    -0.6828   -0.6793
            6   O2x O    -1.0310    0.4966
            7   O1a O     1.8448    0.4966
            8   O1c O    -0.2759   -1.3931
            9   O3b O    -1.4828   -0.8931
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     5   6 1


entry: C03948
name: --- - N-Glycolyl-D-mannosaminolactone - Glycolyl-D-mannosaminolactone
formula: C8H13NO7
kcf:
ATOM        16
            1   C1y C     4.3027  -11.8012
            2   C1y C     3.6010  -12.2061
            3   C7x C     4.3027  -10.9987
            4   N1b N     5.2418  -12.2096
            5   C1y C     2.8992  -11.8012
            6   O1a O     3.6044  -13.0163
            7   O7x O     3.6010  -10.5971
            8   O7x O     5.0044  -10.5971
            9   C5a C     5.8635  -12.8555
            10  C1y C     2.8992  -10.9987
            11  O1a O     2.2121  -12.2061
            12  C1b C     6.5576  -12.4504
            13  O5a O     5.8600  -13.6621
            14  C1b C     2.2121  -10.5971
            15  O1a O     7.2559  -12.8555
            16  O1a O     1.5904  -11.1174
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   12  15 1
            15   14  16 1
            16    7  10 1


entry: C03951
formula: C21H20O11
name:
--- 
- Luteolin 7-O-beta-D-glucoside
- Luteolin 7-O-glucoside
- 7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone

kcf:
ATOM        32
            1   C8y C     3.5639  -18.0866
            2   C8y C     3.5639  -17.2473
            3   C8y C     4.2931  -18.5039
            4   C8y C     2.8375  -18.5039
            5   O2x O     4.2862  -16.8266
            6   C8x C     2.8375  -16.8370
            7   C8x C     5.0258  -18.0901
            8   O5x O     4.2931  -19.3294
            9   C8x C     2.1249  -18.0866
            10  O1a O     2.8341  -19.3329
            11  C8y C     5.0189  -17.2445
            12  C8y C     2.1249  -17.2473
            13  C8y C     5.7357  -16.8301
            14  O2a O     1.4087  -16.8362
            15  C8x C     5.7322  -16.0079
            16  C8x C     6.4510  -17.2376
            17  C1y C     0.6892  -17.2473
            18  C8x C     6.4414  -15.5865
            19  C8y C     7.1712  -16.8266
            20  O2x O    -0.0337  -16.8362
            21  C1y C     0.6892  -18.0728
            22  C8y C     7.1643  -15.9411
            23  C1y C    -0.7499  -17.2473
            24  C1y C    -0.0337  -18.4943
            25  O1a O     1.4087  -18.4943
            26  O1a O     7.8702  -15.5768
            27  C1y C    -0.7499  -18.0728
            28  C1b C    -1.4556  -16.8362
            29  O1a O    -0.0303  -19.3198
            30  O1a O    -1.4556  -18.4943
            31  O1a O    -2.0859  -17.3706
            32  O1a O     7.8863  -17.2381
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   17  14 1 #Up
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   20  23 1
            23   21  24 1
            24   21  25 1 #Down
            25   22  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31    7  11 2
            32    9  12 1
            33   19  22 1
            34   24  27 1
            35   19  32 1


entry: C03953
name: --- - N-Acetylglucosamine 4-sulfate
formula: C8H15NO9S
kcf:
ATOM        19
            1   C1y C    17.1777  -14.7567
            2   C1y C    17.1777  -13.4049
            3   C1y C    18.3435  -15.4325
            4   O2a O    16.0243  -15.4325
            5   O2x O    18.3435  -12.7289
            6   C1b C    16.0243  -12.7289
            7   C1y C    19.5216  -14.7567
            8   O1a O    18.3435  -16.7781
            9   S4a S    14.4555  -15.4264
            10  C1y C    19.5216  -13.4049
            11  O1a O    14.6290  -12.7537
            12  N1b N    20.6937  -15.4325
            13  O1d O    14.4616  -14.0746
            14  O3c O    13.1098  -15.4264
            15  O3c O    14.4616  -16.8030
            16  O1a O    20.6937  -12.7289
            17  C5a C    22.5539  -14.6389
            18  C1a C    23.7260  -15.3147
            19  O5a O    22.5478  -13.3632
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 2
            14    9  15 2
            15   10  16 1 #Up
            16   12  17 1
            17   17  18 1
            18   17  19 2
            19    7  10 1


entry: C03954
name: --- - N-Hydroxy-2-acetamidofluorene
formula: C15H13NO2
kcf:
ATOM        18
            1   C8y C    17.8799  -16.2505
            2   C8y C    15.5639  -16.2505
            3   C8y C    17.8799  -14.9097
            4   C8x C    19.0562  -16.9209
            5   C8y C    15.5639  -14.9097
            6   C8x C    14.3997  -16.9271
            7   C1x C    16.7218  -14.2331
            8   C8x C    19.0440  -14.2271
            9   C8x C    20.2265  -16.2565
            10  C8x C    14.3997  -14.2453
            11  C8x C    13.2540  -16.2505
            12  C8y C    20.2143  -14.9035
            13  C8x C    13.2540  -14.9097
            14  N1c N    21.3602  -14.2331
            15  C5a C    22.5121  -14.8913
            16  O1b O    21.3540  -12.6545
            17  C1a C    23.6579  -14.2209
            18  O5a O    22.5182  -16.2139
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 2
            9     5  10 1
            10    6  11 2
            11    8  12 2
            12   10  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18    5   7 1
            19    9  12 1
            20   11  13 1


entry: C03955
name: --- - N6-Acetyl-N6-hydroxy-L-lysine - N6-Acetyl-N6-hydroxylysine
formula: C8H16N2O4
kcf:
ATOM        14
            1   C1c C    20.8310  -15.5111
            2   C1b C    19.7317  -14.7516
            3   C6a C    22.0908  -15.0664
            4   N1a N    20.9504  -16.9707
            5   C1b C    18.4656  -15.5543
            6   O6a O    23.1901  -15.8385
            7   O6a O    22.0908  -13.7386
            8   C1b C    17.2490  -14.6485
            9   C1b C    16.2299  -15.4185
            10  N1c N    15.0812  -14.7516
            11  C5a C    15.0174  -13.4051
            12  O1b O    13.6854  -15.7767
            13  C1a C    16.1846  -12.7444
            14  O5a O    13.8563  -12.7381
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 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2


entry: C03956
name: --- - Oligoglycosylglucosylceramide
formula: C19H35NO3R(C6H10O5)n
kcf:
ATOM        36
            1   C1y C    -2.4621   -0.0207
            2   O2x O    -2.9690    0.2759
            3   C1y C    -2.4793   -0.6034
            4   O2a O    -1.7276    0.2552
            5   C1y C    -3.4759    0.0034
            6   C1y C    -3.0000   -0.8862
            7   O1a O    -1.9828   -0.9069
            8   C1b C    -1.2138   -0.0345
            9   C1y C    -3.4828   -0.5759
            10  C1b C    -3.9724    0.3069
            11  O1a O    -3.0138   -1.4621
            12  C1c C    -0.7103    0.2655
            13  O1a O    -4.0034   -0.8586
            14  O1a O    -4.4759    0.0000
            15  C1c C    -0.1897   -0.0241
            16  N1b N    -0.7103    0.8517
            17  Z   *    -4.8207   -0.8586
            18  C2b C     0.3172    0.2690
            19  O1a O    -0.1897   -0.6172
            20  C5a C    -0.2034    1.1448
            21  C2b C     0.8345   -0.0138
            22  O5a O    -0.2207    1.7310
            23  R   R     0.3069    0.8621
            24  C1b C     1.3345    0.2862
            25  C1b C     1.8483    0.0000
            26  C1b C     2.3586    0.2931
            27  C1b C     2.8690    0.0034
            28  C1b C     3.3759    0.3103
            29  C1b C     3.8897    0.0172
            30  C1b C     4.4000    0.3172
            31  C1b C     4.9103    0.0241
            32  C1b C     5.4172    0.3310
            33  C1b C     5.9276    0.0414
            34  C1b C     6.4379    0.3310
            35  C1b C     6.9483    0.0483
            36  C1a C     7.4552    0.3517
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1 #Down
            16   13  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   18  21 2
            21   20  22 2
            22   20  23 1
            23   21  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36    6   9 1


entry: C03957
name: --- - Peptide 3-hydroxy-L-aspartate
formula: C6H9N2O6R(C2H2NOR)n
kcf:
ATOM        20
            1   N1a N    12.6557  -16.1599
            2   C1c C    13.8122  -15.4835
            3   C5a C    14.9755  -16.1530
            4   N1b N    16.6056  -15.4766
            5   C1c C    17.7687  -16.1462
            6   C5a C    18.9321  -15.4700
            7   N1b N    21.2032  -16.1395
            8   C1c C    22.3597  -15.4632
            9   C6a C    23.5229  -16.1327
            10  O6a O    24.6863  -15.4563
            11  R   R    13.8094  -14.1376
            12  O5a O    14.9784  -17.4991
            13  R   R    17.7717  -17.4922
            14  O5a O    18.9291  -14.1242
            15  C1c C    22.3568  -14.1173
            16  O6a O    23.5258  -17.4787
            17  C6a C    23.5162  -13.4478
            18  O6a O    24.7305  -14.1485
            19  O6a O    23.5256  -12.0756
            20  O1a O    21.1334  -13.4128
BOND        19
            1     9  16 2
            2    15  17 1
            3     8   9 1
            4     4   5 1
            5     9  10 1
            6     2   3 1
            7     2  11 1 #Up
            8     5   6 1
            9     3  12 2
            10    1   2 1
            11    5  13 1 #Down
            12    6   7 1
            13    6  14 2
            14    3   4 1
            15    8  15 1 #Up
            16    7   8 1
            17   17  18 1
            18   17  19 2
            19   15  20 1


entry: C03958
name: --- - Thyrotropin releasing hormone - TRH - Protirelin
formula: C16H22N6O4
kcf:
ATOM        26
            1   C1x C    19.3265  -18.8642
            2   C1y C    19.7627  -17.5319
            3   N1x N    18.6256  -16.7050
            4   C5x C    17.4887  -17.5319
            5   C1x C    17.9248  -18.8642
            6   C8y C    24.6097  -14.7657
            7   C8x C    26.0045  -14.7648
            8   N5x N    26.4347  -13.4379
            9   C8x C    25.3058  -12.6190
            10  N4x N    24.1778  -13.4394
            11  C1x C    27.6583  -15.5370
            12  C1x C    28.0946  -16.8691
            13  C1y C    26.9575  -17.6960
            14  N1y N    25.8205  -16.8691
            15  C1x C    26.2567  -15.5370
            16  C5a C    24.6073  -17.5686
            17  C1c C    23.3968  -16.8678
            18  N1b N    22.1863  -17.5686
            19  C5a C    20.9758  -16.8678
            20  O5a O    20.9758  -15.4661
            21  C1b C    23.3968  -15.4661
            22  C5a C    26.9575  -19.0977
            23  O5a O    25.7436  -19.7985
            24  N1a N    28.1714  -19.7986
            25  O5a O    24.6061  -18.9702
            26  O5x O    16.1550  -17.1007
BOND        28
            1    11  12 1
            2    12  13 1
            3    13  14 1
            4    14  15 1
            5    15  11 1
            6     4   5 1
            7    14  16 1
            8     6   7 2
            9    16  17 1
            10    7   8 1
            11   17  18 1
            12    8   9 2
            13   18  19 1
            14    9  10 1
            15   19  20 2
            16   10   6 1
            17   17  21 1 #Up
            18   21   6 1
            19    5   1 1
            20   13  22 1 #Up
            21   22  23 2
            22    1   2 1
            23   22  24 1
            24    2   3 1
            25   16  25 2
            26    2  19 1 #Down
            27    3   4 1
            28    4  26 2


entry: C03961
name: --- - erythro-3-Hydroxy-L-aspartate - erythro-3-Hydroxy-L-aspartic acid
formula: C4H7NO5
kcf:
ATOM        10
            1   C1c C    18.5377  -13.8223
            2   C1c C    18.5252  -15.3847
            3   C6a C    18.5502  -12.4654
            4   N1a N    17.1808  -13.8099
            5   C6a C    18.5438  -17.0405
            6   O1a O    17.1745  -15.3910
            7   O6a O    19.7141  -11.7683
            8   O6a O    17.3799  -11.8553
            9   O6a O    19.7343  -17.7593
            10  O6a O    17.4358  -17.8620
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2


entry: C03962
name: --- - (-)-Menthyl O-beta-D-glucoside
formula: C16H30O6
kcf:
ATOM        22
            1   C1y C    15.9355  -13.9945
            2   C1y C    14.7208  -14.7003
            3   O2a O    17.1821  -14.7577
            4   C1x C    15.9355  -12.5951
            5   C1x C    13.5251  -13.9945
            6   C1c C    14.6700  -15.8515
            7   C1y C    18.7340  -15.6162
            8   C1y C    14.7208  -11.9020
            9   C1x C    13.5251  -12.5951
            10  C1a C    13.4743  -16.5383
            11  C1a C    15.8655  -16.5448
            12  O2x O    19.9423  -14.9229
            13  C1y C    18.7340  -17.0027
            14  C1a C    14.7208  -10.5919
            15  C1y C    21.1380  -15.6162
            16  C1y C    19.9423  -17.6960
            17  O1a O    17.5318  -17.6960
            18  C1y C    21.1380  -17.0027
            19  C1b C    22.3274  -14.9229
            20  O1a O    19.9423  -19.0759
            21  O1a O    22.3274  -17.6960
            22  O1a O    23.3831  -15.8197
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   15  18 1
            18   15  19 1 #Down
            19   16  20 1 #Down
            20   18  21 1 #Up
            21   19  22 1
            22    8   9 1
            23   16  18 1


entry: C03963
name: --- - (25S)-5beta-Spirostan-3beta-ol - Sarsasapogenin
formula: C27H44O3
kcf:
ATOM        30
            1   C1z C    21.9146  -12.4338
            2   C1y C    19.5940  -12.4338
            3   O2x O    21.9146  -13.7866
            4   C1x C    23.0807  -13.1045
            5   O2x O    21.9204  -11.0870
            6   C1y C    19.5940  -13.7808
            7   C1a C    18.6377  -11.5419
            8   C1y C    20.7600  -14.4572
            9   C1x C    24.2410  -12.4398
            10  C1x C    23.0807  -10.4223
            11  C1z C    18.4220  -14.4398
            12  C1x C    20.7950  -15.8042
            13  C1y C    24.2469  -11.0870
            14  C1y C    18.4103  -15.8450
            15  C1x C    17.2617  -13.7518
            16  C1a C    18.4161  -13.0870
            17  C1a C    25.4130  -10.4223
            18  C1y C    17.2441  -16.4397
            19  C1x C    16.0897  -14.4165
            20  C1y C    16.0780  -15.7575
            21  C1x C    17.2441  -17.7867
            22  C1z C    14.9118  -16.4339
            23  C1x C    16.0663  -18.4514
            24  C1y C    14.9060  -17.7750
            25  C1x C    13.7515  -15.7575
            26  C1a C    14.9001  -15.0812
            27  C1x C    13.7515  -18.4454
            28  C1x C    12.5795  -16.4339
            29  C1y C    12.5795  -17.7750
            30  O1a O    11.4132  -18.4454
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1 #Up
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   24  27 1
            27   25  28 1
            28   27  29 1
            29   29  30 1 #Up
            30    6   8 1
            31   10  13 1
            32   12  14 1
            33   19  20 1
            34   23  24 1
            35   28  29 1


entry: C03964
name: --- - (R)-3-(4-Hydroxyphenyl)lactate
formula: C9H10O4
kcf:
ATOM        13
            1   C1c C    20.2772  -14.7419
            2   C6a C    21.4878  -15.4438
            3   C1b C    19.0604  -15.4438
            4   O1a O    20.2772  -13.3447
            5   O6a O    21.4812  -16.9874
            6   O6a O    22.6983  -14.7419
            7   C8y C    17.8498  -14.7419
            8   C8x C    17.8498  -13.3447
            9   C8x C    16.6458  -15.4373
            10  C8x C    16.6393  -12.6364
            11  C8x C    15.4288  -14.7484
            12  C8y C    15.4288  -13.3447
            13  O1a O    14.2119  -12.6493
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   11  12 2


entry: C03965
name: --- - (S)-20-Hydroxypregn-4-en-3-one
formula: C21H32O2
kcf:
ATOM        23
            1   C1y C    -0.3483   -0.1724
            2   C1y C     0.3138   -0.5517
            3   C1z C    -1.0069   -0.5586
            4   C1x C    -0.3552    0.5966
            5   C1y C     0.9793   -0.1655
            6   C1x C     0.3000   -1.2793
            7   C2y C    -1.0069   -1.3138
            8   C1x C    -1.6655   -0.1828
            9   C1a C    -1.0103    0.1931
            10  C1x C     0.3103    0.9828
            11  C1z C     0.9793    0.6034
            12  C1x C     2.3069   -0.1690
            13  C1x C    -0.3448   -1.6965
            14  C2x C    -1.6655   -1.7000
            15  C1x C    -2.3138   -0.5586
            16  C1y C     1.6483    0.9897
            17  C1a C     0.8966    1.4207
            18  C1x C     2.3103    0.6000
            19  C5x C    -2.3138   -1.3138
            20  C1c C     1.6483    1.7379
            21  O5x O    -2.9655   -1.6862
            22  C1a C     1.0000    2.1138
            23  O1a O     2.3034    2.1103
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1 #Up
            20   19  21 2
            21   20  22 1
            22   20  23 1
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 1


entry: C03968
formula: C3H8O6PR
name:
--- 
- 1-Alkyl-sn-glycero-3-phosphate
- 1-Alkyl-sn-glycerol 3-phosphate
- 1-O-Alkyl-sn-glycerol 3-phosphate

kcf:
ATOM        11
            1   P1b P    20.2307  -16.4935
            2   O2b O    18.8405  -16.5064
            3   O1c O    21.6341  -16.4935
            4   O1c O    20.2307  -15.0967
            5   O3b O    20.2307  -17.8966
            6   C1b C    17.6240  -15.8047
            7   C1c C    17.6240  -14.4015
            8   C1b C    16.4138  -13.7064
            9   O1a O    18.8405  -13.7064
            10  O2a O    16.4138  -12.3030
            11  R   R    15.2037  -11.6015
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10   10  11 1


entry: C03969
name: --- - 1-Aminocyclopentanecarboxylate - 1-Aminocyclopentanecarboxylic acid
formula: C6H11NO2
kcf:
ATOM        9
            1   C1z C    17.7818  -14.7927
            2   C6a C    18.9979  -14.0977
            3   C1x C    18.9272  -15.6035
            4   C1x C    16.6622  -15.6035
            5   N1a N    16.6556  -13.9561
            6   O6a O    20.2012  -14.8119
            7   O6a O    18.9979  -12.7013
            8   C1x C    18.4896  -16.9418
            9   C1x C    17.0867  -16.9418
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     8   9 1


entry: C03971
name: --- - 1F-alpha-D-Galactosylraffinose
formula: C24H42O21
kcf:
ATOM        45
            1   C1z C     1.0655    1.2724
            2   O2a O     0.2379    0.5793
            3   O2x O     1.5966    1.6586
            4   C1y C     1.2724    0.6414
            5   C1b C     0.5966    1.7448
            6   C1y C    -0.6621   -0.0724
            7   C1y C     2.1379    1.2621
            8   C1y C     1.9483    0.6414
            9   O1a O     0.8966    0.1034
            10  O1a O    -0.0448    1.5724
            11  O2x O    -1.2379    0.2586
            12  C1y C    -0.6621   -0.7310
            13  C1b C     2.7724    1.4655
            14  O1a O     2.3345    0.1103
            15  C1y C    -1.8103   -0.0724
            16  C1y C    -1.2379   -1.0655
            17  O1a O    -0.0862   -1.0655
            18  O2a O     3.2655    1.0172
            19  C1b C    -2.3828    0.2586
            20  C1y C    -1.8103   -0.7310
            21  O1a O    -1.2379   -1.7241
            22  C1y C     3.8483    0.5759
            23  O2a O    -3.1552    0.4345
            24  O1a O    -2.3897   -1.3655
            25  O2x O     4.4276    0.9034
            26  C1y C     3.8483   -0.0862
            27  C1y C    -3.9793   -0.1586
            28  C1y C     5.0000    0.5759
            29  C1y C     4.4276   -0.4172
            30  O1a O     3.2931   -0.4069
            31  O2x O    -4.5552    0.1690
            32  C1y C    -3.9793   -0.8207
            33  C1y C     5.0000   -0.0862
            34  C1b C     5.5655    0.9034
            35  O1a O     4.4276   -1.0793
            36  C1y C    -5.1276   -0.1586
            37  C1y C    -4.5552   -1.1517
            38  O1a O    -3.4034   -1.1517
            39  O1a O     5.5655   -0.4172
            40  O1a O     6.0724    0.4793
            41  C1y C    -5.1276   -0.8207
            42  C1b C    -5.6931    0.1690
            43  O1a O    -4.5552   -1.8138
            44  O1a O    -5.6931   -1.1517
            45  O1a O    -6.2035   -0.2552
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1 #Up
            19   15  20 1
            20   16  21 1 #Up
            21   22  18 1 #Up
            22   19  23 1
            23   20  24 1 #Down
            24   22  25 1
            25   22  26 1
            26   27  23 1 #Down
            27   25  28 1
            28   26  29 1
            29   26  30 1 #Up
            30   27  31 1
            31   27  32 1
            32   28  33 1
            33   28  34 1 #Down
            34   29  35 1 #Down
            35   31  36 1
            36   32  37 1
            37   32  38 1 #Down
            38   33  39 1 #Down
            39   34  40 1
            40   36  41 1
            41   36  42 1 #Up
            42   37  43 1 #Up
            43   41  44 1 #Up
            44   42  45 1
            45    7   8 1
            46   16  20 1
            47   29  33 1
            48   37  41 1


entry: C03972
formula: C7H9NO4
name:
--- 
- 2,3,4,5-Tetrahydrodipicolinate
- delta1-Piperidine-2,6-dicarboxylate
- L-2,3,4,5-Tetrahydrodipicolinate
- (S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate

kcf:
ATOM        12
            1   C1y C    13.4802   -9.6706
            2   N2x N    12.7549  -10.0908
            3   C1x C    13.4802   -8.8328
            4   C6a C    14.1952  -10.0805
            5   C2y C    12.0441   -9.6706
            6   C1x C    12.7549   -8.4194
            7   O6a O    14.1952  -10.9072
            8   O6a O    14.9059   -9.6637
            9   C1x C    12.0441   -8.8328
            10  C6a C    11.3257  -10.0805
            11  O6a O    10.6150   -9.6560
            12  O6a O    11.3257  -10.9038
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10   10  11 1
            11   10  12 2
            12    6   9 1


entry: C03974
name: --- - 2-Acyl-sn-glycerol 3-phosphate
formula: C4H8O7PR
kcf:
ATOM        13
            1   P1b P    19.5894  -16.5816
            2   O2b O    18.2333  -16.5880
            3   O1c O    20.9520  -16.5816
            4   O1c O    19.5833  -15.2193
            5   O3b O    19.5833  -17.9505
            6   C1b C    17.0467  -15.9100
            7   C1c C    17.0467  -14.5412
            8   O7a O    18.6603  -13.7501
            9   C1b C    15.8662  -13.8568
            10  C7a C    18.6603  -12.3876
            11  O1a O    15.8662  -12.4943
            12  O7a O    17.4798  -11.7095
            13  R   R    19.8469  -11.7095
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   10  13 1


entry: C03975
name: --- - 2-Amino-4,7-dihydroxypteridine - Isoxanthopterin
formula: C6H5N5O2
kcf:
ATOM        13
            1   C8y C    -0.0655    0.4103
            2   C8y C    -0.0517   -0.4103
            3   N5x N     0.6414    0.8379
            4   N4x N    -0.7793    0.8103
            5   C8y C     0.6724   -0.8138
            6   N5x N    -0.7552   -0.8345
            7   C8y C     1.3759    0.4310
            8   C8y C    -1.4931    0.3897
            9   N4x N     1.3862   -0.4000
            10  O5x O     0.6828   -1.6448
            11  C8x C    -1.4793   -0.4310
            12  N1a N     2.0828    0.8517
            13  O5x O    -2.2207    0.8000
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    8  13 2
            13    7   9 1
            14    8  11 1


entry: C03979
name: --- - 2-Dehydro-3-deoxy-L-rhamnonate
formula: C6H10O5
kcf:
ATOM        11
            1   C1c C    18.4224  -15.7968
            2   C1c C    18.4224  -17.1798
            3   C1b C    18.9490  -14.4010
            4   O1a O    17.0394  -15.7968
            5   C1a C    18.4224  -18.5566
            6   O1a O    17.1094  -17.1798
            7   C5a C    18.4224  -13.0370
            8   C6a C    18.3908  -11.6983
            9   O5a O    19.7992  -13.0370
            10  O6a O    19.6217  -10.9750
            11  O6a O    17.2234  -10.9686
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     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 2


entry: C03980
name: --- - 2-Deoxystreptamine 4-phosphate
formula: C6H15N2O6P
kcf:
ATOM        15
            1   C1y C    18.6079  -15.4620
            2   C1y C    18.6079  -14.0650
            3   C1y C    19.8182  -16.1702
            4   O2b O    17.4040  -16.1765
            5   C1y C    19.8182  -13.3697
            6   O1a O    17.4106  -13.3697
            7   C1x C    21.0415  -15.4620
            8   N1a N    19.8182  -17.5673
            9   P1b P    16.0006  -16.1765
            10  C1y C    21.0415  -14.0650
            11  O1a O    19.8182  -11.9663
            12  O1c O    14.6036  -16.1765
            13  O1c O    16.0006  -14.7731
            14  O3b O    16.0641  -17.5736
            15  N1a N    22.2582  -13.3697
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Down
            15    7  10 1


entry: C03981
formula: C4H4O5
name:
--- 
- 2-Hydroxyethylenedicarboxylate
- enol-Oxaloacetate
- enol-Oxaloacetic acid
- 2-Hydroxybut-2-enedioic acid

kcf:
ATOM        9
            1   C2c C    19.0206  -15.1345
            2   C2b C    17.8043  -14.4330
            3   C6a C    20.2303  -14.4330
            4   O1a O    19.0206  -16.5373
            5   C6a C    16.5946  -15.1345
            6   O6a O    21.4401  -15.1345
            7   O6a O    20.2303  -13.0366
            8   O6a O    15.3847  -14.4330
            9   O6a O    16.5946  -16.5373
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: C03982
name: --- - 2-Methylpropanal O-methyloxime
formula: C5H11NO
kcf:
ATOM        7
            1   C2b C    18.7244  -15.5175
            2   C1c C    17.5937  -16.1669
            3   N2b N    18.7244  -14.2065
            4   C1a C    16.4631  -15.5175
            5   C1a C    17.5937  -17.4779
            6   O2a O    20.4024  -13.3944
            7   C1a C    20.3481  -12.0895
BOND        6
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     6   7 1


entry: C03983
name: --- - 3'-Hydroxyloligoribonucleotide
formula: C10H17O10PR2(C5H8O6PR)n
kcf:
ATOM        36
            1   C1y C     0.0931   -0.3276
            2   C1y C    -0.1655    0.4517
            3   C1y C     0.9241   -0.3276
            4   O2b O    -0.4103   -1.0276
            5   O2x O     0.4931    0.9276
            6   C1b C    -0.9828    0.7172
            7   C1y C     1.1621    0.4379
            8   O1a O     1.4138   -0.9931
            9   P1b P    -0.4138   -1.8862
            10  O2b O    -1.1621    1.8862
            11  R   R     1.9483    0.6862
            12  O2b O     0.4483   -1.8862
            13  O1c O    -0.4172   -2.7483
            14  O3b O    -1.2759   -1.8828
            15  P1b P    -1.9690    1.8828
            16  C1b C     0.6207   -3.0552
            17  O2b O    -1.9621    2.6862
            18  O1c O    -1.9724    1.0724
            19  O3b O    -2.7724    1.8862
            20  C1y C     1.4379   -3.3241
            21  C1y C    -1.4862    3.3448
            22  C1y C     1.6931   -4.1034
            23  O2x O     2.1000   -2.8483
            24  C1y C    -1.7414    4.1138
            25  C1y C    -0.6552    3.3448
            26  C1y C     2.5276   -4.1034
            27  O1a O     1.1862   -4.7966
            28  C1y C     2.7621   -3.3345
            29  O2x O    -1.0862    4.5897
            30  C1b C    -2.5103    4.3586
            31  C1y C    -0.4138    4.1034
            32  O1a O    -0.1655    2.6793
            33  O1a O     3.0172   -4.7690
            34  R   R     3.5828   -3.0621
            35  O1a O    -3.1103    3.8103
            36  R   R     0.3724    4.3448
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1


entry: C03985
name: --- - 3,7-Dimethylocta-1,6-dien-3-ol - Linalool
formula: C10H18O
kcf:
ATOM        11
            1   C1d C    20.2420  -15.1200
            2   C1b C    19.0332  -15.8210
            3   C2b C    21.4576  -15.8210
            4   C1a C    19.0266  -14.4126
            5   O1a O    21.4447  -14.4061
            6   C1b C    17.8176  -15.1200
            7   C2a C    22.6665  -15.1200
            8   C2b C    16.6085  -15.8210
            9   C2c C    15.3996  -15.1200
            10  C1a C    14.1842  -15.8210
            11  C1a C    15.3996  -13.7244
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 2
            7     6   8 1
            8     8   9 2
            9     9  10 1
            10    9  11 1


entry: C03986
name: --- - 3-Hydroxy-4-methylanthranilate
formula: C8H9NO3
kcf:
ATOM        12
            1   C8y C    17.7964  -13.7398
            2   C8y C    19.0137  -14.4318
            3   C8x C    16.5852  -14.4318
            4   C6a C    17.7899  -12.3430
            5   C8y C    19.0137  -15.8416
            6   N1a N    20.2249  -13.7335
            7   C8x C    16.5852  -15.8416
            8   O6a O    18.9946  -11.6510
            9   O6a O    16.5789  -11.6573
            10  C8y C    17.7964  -16.5593
            11  O1a O    20.2249  -16.5399
            12  C1a C    17.7899  -17.9496
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 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11   10  12 1
            12    7  10 2


entry: C03987
name: --- - 3-Iodo-4-hydroxyphenylpyruvate
formula: C9H7IO4
kcf:
ATOM        14
            1   C8y C    16.6213  -16.2016
            2   C8y C    15.4153  -15.4897
            3   C8x C    17.8466  -15.4897
            4   X   I    16.6213  -17.5938
            5   C8x C    15.4153  -14.0782
            6   O1a O    14.2029  -16.1825
            7   C8y C    17.8466  -14.0782
            8   C8x C    16.6213  -13.3791
            9   C1b C    19.0527  -13.3791
            10  C5a C    20.2651  -14.0719
            11  C6a C    21.4711  -13.3726
            12  O5a O    20.2651  -15.4640
            13  O6a O    22.6772  -14.0656
            14  O6a O    21.4583  -11.9741
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     5   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 2
            14    7   8 1


entry: C03989
name: --- - 3F-alpha-D-Galactosylraffinose
formula: C24H42O21
kcf:
ATOM        45
            1   C1z C     1.7483    1.8552
            2   C1y C     1.9828    1.1379
            3   O2a O     0.8103    1.0655
            4   O2x O     2.3517    2.2897
            5   C1b C     1.2138    2.3862
            6   O2a O     1.9931   -0.0552
            7   C1y C     2.7483    1.1379
            8   C1y C    -0.2103    0.3276
            9   C1y C     2.9655    1.8414
            10  O1a O     0.4897    2.1931
            11  C1y C     2.6552   -0.5586
            12  O1a O     3.1897    0.5345
            13  O2x O    -0.8655    0.7034
            14  C1y C    -0.2103   -0.4207
            15  C1b C     3.6862    2.0690
            16  O2x O     3.3103   -0.1862
            17  C1y C     2.6552   -1.3069
            18  C1y C    -1.5138    0.3276
            19  C1y C    -0.8655   -0.8000
            20  O1a O     0.4414   -0.8000
            21  O1a O     4.2448    1.5655
            22  C1y C     3.9621   -0.5586
            23  C1y C     3.3103   -1.6862
            24  O1a O     2.0276   -1.6724
            25  C1b C    -2.1621    0.7034
            26  C1y C    -1.5138   -0.4207
            27  O1a O    -0.8655   -1.5483
            28  C1y C     3.9621   -1.3069
            29  C1b C     4.6034   -0.1862
            30  O1a O     3.3103   -2.4345
            31  O2a O    -3.0379    0.9034
            32  O1a O    -2.1690   -1.1414
            33  O1a O     4.6034   -1.6862
            34  O1a O     5.1793   -0.6690
            35  C1y C    -3.9724    0.2276
            36  O2x O    -4.6276    0.6034
            37  C1y C    -3.9724   -0.5207
            38  C1y C    -5.2759    0.2276
            39  C1y C    -4.6276   -0.9000
            40  O1a O    -3.3207   -0.9000
            41  C1y C    -5.2759   -0.5207
            42  C1b C    -5.9172    0.6034
            43  O1a O    -4.6276   -1.6483
            44  O1a O    -5.9172   -0.9000
            45  O1a O    -6.4965    0.1172
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1 #Down
            6     2   7 1
            7     8   3 1 #Down
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1 #Up
            25   18  26 1
            26   19  27 1 #Up
            27   22  28 1
            28   22  29 1 #Down
            29   23  30 1 #Down
            30   25  31 1
            31   26  32 1 #Down
            32   28  33 1 #Down
            33   29  34 1
            34   35  31 1 #Down
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Down
            40   38  41 1
            41   38  42 1 #Up
            42   39  43 1 #Up
            43   41  44 1 #Up
            44   42  45 1
            45    7   9 1
            46   19  26 1
            47   23  28 1
            48   39  41 1


entry: C03990
formula: C24H40O3
name:
--- 
- 3alpha-Hydroxy-5beta-cholanate
- 3alpha-Hydroxy-5beta-cholanic acid
- Lithocholic acid
- Lithocholate

kcf:
ATOM        27
            1   C1y C     0.3966   -0.3310
            2   C1y C    -0.3207   -0.7379
            3   C1z C     0.4103    0.4966
            4   C1x C     1.1759   -0.5828
            5   C1y C    -1.0310   -0.3207
            6   C1x C    -0.3207   -1.5724
            7   C1y C     1.1862    0.7517
            8   C1x C    -0.3069    0.9310
            9   C1a C     0.5966    1.3138
            10  C1x C     1.6552    0.0966
            11  C1z C    -1.7552   -0.7379
            12  C1x C    -1.0241    0.5103
            13  C1x C    -1.0310   -1.9862
            14  C1c C     1.4621    1.5448
            15  C1y C    -1.7552   -1.5724
            16  C1x C    -2.4759   -0.3207
            17  C1a C    -1.7552    0.0862
            18  C1b C     2.2759    1.6965
            19  C1a C     0.9103    2.1793
            20  C1x C    -2.4759   -1.9862
            21  C1x C    -3.1828   -0.7379
            22  C1b C     2.8000    1.0690
            23  C1y C    -3.1828   -1.5724
            24  C6a C     3.6138    1.2138
            25  O1a O    -3.9069   -2.0000
            26  O6a O     4.1414    0.5793
            27  O6a O     3.8966    1.9828
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Down
            25   24  26 1
            26   24  27 2
            27    7  10 1
            28    8  12 1
            29   13  15 1
            30   21  23 1


entry: C03993
name: --- - 4-(beta-D-Glucosyloxy)benzoate
formula: C13H16O8
kcf:
ATOM        21
            1   C1y C    17.1692  -13.3707
            2   C1y C    17.1692  -14.7805
            3   O2x O    15.9463  -12.6755
            4   O2a O    18.3859  -12.6755
            5   C1y C    15.9463  -15.4756
            6   O1a O    18.3859  -15.4756
            7   C1y C    14.7361  -13.3707
            8   C8y C    19.5959  -13.3772
            9   C1y C    14.7361  -14.7805
            10  O1a O    15.9463  -16.8725
            11  C1b C    13.5324  -12.6755
            12  C8x C    19.5959  -14.7805
            13  C8x C    20.7998  -12.6821
            14  O1a O    13.5324  -15.4756
            15  O1a O    12.4639  -13.5768
            16  C8x C    20.7998  -15.4885
            17  C8x C    22.0164  -13.3772
            18  C8y C    22.0164  -14.7805
            19  C6a C    23.2266  -15.4756
            20  O6a O    23.2266  -16.8789
            21  O6a O    24.4366  -14.7741
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   11  15 1
            15   12  16 2
            16   13  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    7   9 1
            22   17  18 2


entry: C03994
name: --- - 4-Hydroxymethylphenylhydrazine
formula: C7H10N2O
kcf:
ATOM        10
            1   C8y C    18.4100  -16.1846
            2   C8x C    17.2004  -15.4677
            3   C8x C    19.6325  -15.4677
            4   C1b C    18.4037  -17.5733
            5   C8x C    17.2004  -14.0595
            6   C8x C    19.6325  -14.0595
            7   O1a O    17.2004  -18.2647
            8   C8y C    18.4100  -13.3682
            9   N1b N    18.4037  -11.9730
            10  N1a N    19.6068  -11.2753
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     8   9 1
            9     9  10 1
            10    6   8 1


entry: C03995
formula: C13H16N2O6
name:
--- 
- 4-Nitrophenyl-3-ketovalidamine
- p-Nitrophenyl-3-ketovalidamine
- N-(4-Nitrophenyl)-3-ketovalidamine

kcf:
ATOM        21
            1   C1y C     2.2751  -10.8833
            2   C1y C     2.2751  -11.7125
            3   C1x C     2.9954  -12.1291
            4   C1y C     3.7116  -11.7125
            5   C1y C     3.7116  -10.8833
            6   C5x C     2.9954  -10.4708
            7   N1b N     4.4305  -12.1286
            8   C8y C     5.1459  -12.5375
            9   C8x C     5.1474  -13.3620
            10  C8x C     5.8628  -13.7750
            11  C8y C     6.5766  -13.3594
            12  C8x C     6.5751  -12.5349
            13  C8x C     5.8597  -12.1260
            14  N2b N     7.2960  -13.7747 #+
            15  O0  O     8.0084  -13.3500 #-
            16  O3a O     7.2917  -14.6000
            17  O1a O     4.4305  -10.4713
            18  O5x O     2.9965   -9.6416
            19  O1a O     1.5608  -10.4704
            20  C1b C     1.5604  -12.1247
            21  O1a O     0.8461  -11.7120
BOND        22
            1     8   9 1
            2     9  10 2
            3    10  11 1
            4    11  12 2
            5    12  13 1
            6    13   8 2
            7    11  14 1
            8     4   7 1 #Up
            9    14  15 1
            10    1   2 1
            11   14  16 2
            12    7   8 1
            13    5  17 1 #Up
            14    2   3 1
            15    6  18 2
            16    3   4 1
            17    1  19 1 #Up
            18    4   5 1
            19    5   6 1
            20    2  20 1 #Down
            21    6   1 1
            22   20  21 1


entry: C03996
name: --- - 5'-O-beta-D-Glucosylpyridoxine
formula: C14H21NO8
kcf:
ATOM        23
            1   C8y C    20.7344  -13.7242
            2   C8y C    21.9623  -14.4250
            3   C1b C    19.5258  -14.4250
            4   C8x C    20.7344  -12.3099
            5   C8y C    23.1710  -13.7242
            6   C1b C    21.9623  -15.8264
            7   O2a O    18.3108  -13.7307
            8   N5x N    21.9623  -11.5963
            9   C8y C    23.1710  -12.3099
            10  O1a O    24.3794  -14.4250
            11  O1a O    20.8236  -16.5273
            12  C1y C    17.1021  -14.4314
            13  C1a C    24.4180  -11.6285
            14  O2x O    15.8870  -13.7307
            15  C1y C    17.1021  -15.8330
            16  C1y C    14.6720  -14.4314
            17  C1y C    15.8870  -16.5336
            18  O1a O    18.2079  -16.5216
            19  C1y C    14.6720  -15.8330
            20  C1b C    13.4762  -13.7307
            21  O1a O    15.8870  -17.9287
            22  O1a O    13.4762  -16.5336
            23  O1a O    12.4027  -14.6372
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11   12   7 1 #Up
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  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   9 2
            24   17  19 1


entry: C03997
name: --- - 5-Hydroxymethyldeoxycytidylate - 2'-Deoxy-5-hydroxymethylcytidine 5'-phosphate
formula: C10H16N3O8P
kcf:
ATOM        22
            1   N4y N     1.0759    0.0828
            2   C1y C     0.6517   -1.0931
            3   C8x C     1.7345    0.4655
            4   C8y C     0.4276    0.4655
            5   O2x O     0.0414   -0.6552
            6   C1x C     0.4207   -1.8103
            7   C8y C     1.7345    1.2241
            8   N5x N     0.4276    1.2241
            9   O5x O    -0.2241    0.0931
            10  C1y C    -0.5621   -1.0931
            11  C1y C    -0.3345   -1.8103
            12  C8y C     1.0759    1.6000
            13  C1b C     2.3828    1.6000
            14  C1b C    -1.2759   -0.8552
            15  O1a O    -0.7793   -2.4138
            16  N1a N     1.0759    2.3483
            17  O1a O     3.0345    1.2276
            18  O2b O    -1.4276   -0.1241
            19  P1b P    -2.1793   -0.1207
            20  O1c O    -2.9310   -0.1207
            21  O1c O    -2.1793    0.6276
            22  O3b O    -2.1862   -0.8724
BOND        23
            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     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13   10  14 1 #Up
            14   11  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    8  12 2
            23   10  11 1


entry: C03998
name: --- - 7-Methylguanosine 5'-phosphate
formula: C11H17N5O8P
kcf:
ATOM        25
            1   C8y C     1.3483    0.0207
            2   N4y N     0.7207    0.4621
            3   C8y C     2.0793    0.5621
            4   N5x N     1.4276   -0.8172
            5   C1y C    -0.0379    0.2103
            6   C8x C     1.0035    1.2828
            7   N5y N     1.8586    1.2793 #+
            8   C8y C     2.8172    0.2310
            9   C8y C     2.2069   -1.1586
            10  O2x O    -0.7069    0.7172
            11  C1y C    -0.2931   -0.5276
            12  C1a C     2.5621    2.1172
            13  N4x N     2.9138   -0.6448
            14  O5x O     3.4724    0.7207
            15  N1a N     2.2966   -1.9759
            16  C1y C    -1.3586    0.2448
            17  C1y C    -1.1103   -0.5276
            18  O1a O     0.1862   -1.1931
            19  C1b C    -2.1379    0.5034
            20  O1a O    -1.3690   -1.3035
            21  O2b O    -2.7552   -0.0483
            22  P1b P    -3.5759   -0.0483
            23  O1c O    -3.5793   -0.8690
            24  O1c O    -4.3966   -0.0483
            25  O3b O    -3.5793    0.7724
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   16  19 1 #Up
            19   17  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25    6   7 2
            26    9  13 1
            27   16  17 1


entry: C03999
name: --- - Alanyl-poly(glycerolphosphate)
formula: C6H14NO7P(C3H7O5P)n
kcf:
ATOM        24
            1   P1b P    -2.5241    0.9103
            2   O2b O    -1.2931    0.9103
            3   O7a O    -3.3483    0.9069
            4   O1c O    -2.5276    1.7345
            5   O3b O    -2.5276    0.0862
            6   C1b C    -0.8828    0.1966
            7   C7a C    -4.0621    0.4931
            8   C1c C    -0.0586    0.1966
            9   C1c C    -4.7759    0.9069
            10  O7a O    -4.0621   -0.3310
            11  C1b C     0.3552   -0.5172
            12  O1a O     0.3552    0.9103
            13  C1a C    -4.7759    1.7310
            14  N1a N    -5.4897    0.4931
            15  O2b O     1.1793   -0.5172
            16  P1b P     2.0000   -0.5138
            17  O2b O     3.2759   -0.5138
            18  O1c O     1.9966    0.3103
            19  O3b O     1.9966   -1.3379
            20  C1b C     3.6897   -1.2276
            21  C1c C     4.5138   -1.2276
            22  C1b C     4.9276   -1.9448
            23  O1a O     4.9276   -0.5138
            24  O1a O     5.7517   -1.9448
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   11  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   22  24 1


entry: C04000
name: --- - Benzyl 2-methyl-3-oxobutanoate
formula: C12H14O3
kcf:
ATOM        15
            1   C8y C    16.0334  -14.7448
            2   C1b C    17.2386  -14.0397
            3   C8x C    16.0334  -16.1552
            4   C8x C    14.8091  -14.0462
            5   O7a O    18.4435  -14.7448
            6   C8x C    14.8091  -16.8666
            7   C8x C    13.6040  -14.7448
            8   C7a C    19.6552  -14.0462
            9   C8x C    13.6040  -16.1552
            10  C1c C    20.8601  -14.7448
            11  O7a O    19.6552  -12.6487
            12  C5a C    22.0653  -14.0462
            13  C1a C    20.8601  -16.1358
            14  C1a C    23.2767  -14.7448
            15  O5a O    22.0653  -12.6487
BOND        15
            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   10  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15    7   9 1


entry: C04002
name: --- - But-1-ene-1,2,4-tricarboxylate - Homo-cis-aconitate
formula: C7H8O6
kcf:
ATOM        13
            1   C2c C    19.0146  -14.7551
            2   C1b C    17.8016  -14.0519
            3   C2b C    20.2276  -14.0519
            4   C6a C    19.0146  -16.1552
            5   C1b C    16.5822  -14.7551
            6   C6a C    21.4470  -14.7551
            7   O6a O    17.7952  -16.8520
            8   O6a O    20.2340  -16.8520
            9   C6a C    15.3691  -14.0519
            10  O6a O    21.4092  -16.1101
            11  O6a O    22.6601  -14.0454
            12  O6a O    15.3757  -12.6454
            13  O6a O    14.1561  -14.7551
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 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2


entry: C04006
formula: C6H13O9P
name:
--- 
- 1D-myo-Inositol 3-phosphate
- D-myo-Inositol 3-phosphate
- myo-Inositol 3-phosphate
- Inositol 3-phosphate
- 1D-myo-Inositol 3-monophosphate
- D-myo-Inositol 3-monophosphate
- myo-Inositol 3-monophosphate
- Inositol 3-monophosphate
- 1L-myo-Inositol 1-phosphate
- L-myo-Inositol 1-phosphate

kcf:
ATOM        16
            1   P1b P    18.4037  -17.6097
            2   O2b O    18.3972  -16.2252
            3   O1c O    19.8136  -17.6097
            4   O1c O    17.0192  -17.6732
            5   O3b O    18.4037  -19.0005
            6   C1y C    18.3972  -14.8407
            7   C1y C    17.1977  -14.1326
            8   C1y C    19.6158  -14.1326
            9   C1y C    17.1977  -12.7289
            10  O1a O    15.9920  -14.8216
            11  C1y C    19.6158  -12.7289
            12  O1a O    20.8090  -14.8216
            13  C1y C    18.3972  -12.0398
            14  O1a O    15.9920  -12.0463
            15  O1a O    20.9174  -11.9634
            16  O1a O    18.3972  -10.6490
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1 #Up
            15   13  16 1 #Down
            16   11  13 1


entry: C04007
name: --- - Flavanone 7-O-beta-D-glucoside - Flavanone 7-O-glucoside
formula: C21H22O8
comment: generic compound
kcf:
ATOM        29
            1   C8y C    20.2033  -14.1082
            2   C8y C    20.2033  -12.6980
            3   O2x O    21.4341  -14.8133
            4   C8x C    18.9790  -14.8198
            5   C5x C    21.4212  -11.9800
            6   C8x C    18.9790  -11.9992
            7   C1y C    22.6649  -14.1082
            8   C8y C    17.7738  -14.1082
            9   C1x C    22.6584  -12.6916
            10  O5x O    21.4149  -10.5890
            11  C8x C    17.7738  -12.6980
            12  C8y C    23.8698  -14.8198
            13  O2a O    16.5560  -14.8004
            14  C8x C    23.8570  -16.2171
            15  C8x C    25.0750  -14.1403
            16  C1y C    15.3509  -15.4929
            17  C8x C    24.9724  -16.9159
            18  C8x C    26.2801  -14.8389
            19  O2x O    14.1329  -14.8004
            20  C1y C    15.3509  -16.8966
            21  C8x C    26.2673  -16.2365
            22  C1y C    12.9214  -15.4992
            23  C1y C    14.1329  -17.5888
            24  O1a O    16.5560  -17.5888
            25  C1y C    12.9214  -16.8966
            26  C1b C    11.7291  -14.8004
            27  O1a O    14.1329  -18.9799
            28  O1a O    11.7291  -17.5888
            29  O1a O    10.6585  -15.6979
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   12  14 1
            14   12  15 2
            15   16  13 1 #Up
            16   14  17 2
            17   15  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1 #Down
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1 #Up
            27   25  28 1 #Down
            28   26  29 1
            29    7   9 1
            30    8  11 1
            31   18  21 2
            32   23  25 1


entry: C04010
name: --- - Glycoprotein phospho-D-mannose
formula: C34H58N5O26P
kcf:
ATOM        66
            1   C1y C     7.5263  -11.3391
            2   C1y C     7.0167  -12.0043
            3   O2a O     8.3430  -11.4462
            4   O2x O     7.2124  -10.5633
            5   C1y C     6.1966  -11.8861
            6   N1b N     7.3306  -12.7725
            7   C1y C     9.1630  -11.5569
            8   C1y C     6.3846  -10.4560
            9   C1y C     5.8784  -11.1102
            10  O1a O     5.6862  -12.5402
            11  C5a C     6.8168  -13.4233
            12  C1y C     9.6693  -10.9069
            13  C1y C     9.4811  -12.3328
            14  C1b C     6.0665   -9.6913
            15  O2a O     5.0583  -10.9954
            16  C1a C     7.1349  -14.1915
            17  O5a O     6.0001  -13.3126
            18  O2x O    10.4970  -11.0141
            19  C1b C     9.3553  -10.1421
            20  C1y C    10.3013  -12.4510
            21  O1a O     8.9674  -12.9870
            22  O1a O     6.5768   -9.0371
            23  C1y C     4.2451  -10.8924
            24  C1y C    10.8109  -11.7900
            25  O1a O     9.8615   -9.4879
            26  N1b N    10.6076  -13.2158
            27  O2x O     3.9277  -10.1199
            28  C1y C     3.7355  -11.5492
            29  N1b N    11.6310  -11.9047
            30  C5a C    10.1014  -13.8699
            31  C1y C     3.1000  -10.0094
            32  C1y C     2.9078  -11.4352
            33  O1a O     4.0460  -12.3217
            34  C5a C    11.9491  -12.6620
            35  C1a C    10.4120  -14.6348
            36  O5a O     9.2848  -13.7594
            37  C1y C     2.5939  -10.6594
            38  C1b C     2.7819   -9.2404
            39  O1a O     2.4016  -11.9414
            40  C1b C    12.7658  -12.7725
            41  O5a O    11.4430  -13.3195
            42  O2a O     1.7772  -10.5522
            43  O1a O     3.2922   -8.5904
            44  C1c C    13.0797  -13.5374
            45  C1y C     1.0642  -10.9622
            46  N1b N    12.5694  -14.1915
            47  C5a C    13.8999  -13.6522
            48  O2x O     0.3402  -10.5522
            49  C1y C     1.0642  -11.8010
            50  C5a C    12.8917  -14.9522
            51  N1a N    14.4060  -12.9904
            52  O5a O    14.2138  -14.4169
            53  C1y C    -0.3803  -10.9622
            54  C1y C     0.3402  -12.2221
            55  O1a O     1.6699  -12.4400
            56  C1a C    13.7077  -15.0711
            57  O5a O    12.3814  -15.6139
            58  C1y C    -0.3803  -11.8010
            59  C1b C    -1.0974  -10.5522
            60  O1a O     0.3284  -13.0457
            61  O1a O    -1.0974  -12.2111
            62  O2b O    -1.0974   -9.7245
            63  P1b P    -1.9251   -9.7245
            64  O1c O    -2.7487   -9.7245
            65  O1c O    -1.9251   -8.8967
            66  O3b O    -1.9251  -10.5522
BOND        69
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1
            24   19  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1
            37   31  38 1 #Up
            38   32  39 1 #Up
            39   34  40 1
            40   34  41 2
            41   37  42 1 #Down
            42   38  43 1
            43   40  44 1
            44   45  42 1 #Up
            45   44  46 1 #Up
            46   44  47 1
            47   45  48 1
            48   45  49 1
            49   46  50 1
            50   47  51 1
            51   47  52 2
            52   48  53 1
            53   49  54 1
            54   49  55 1 #Up
            55   50  56 1
            56   50  57 2
            57   53  58 1
            58   53  59 1 #Up
            59   54  60 1 #Up
            60   58  61 1 #Down
            61   59  62 1
            62   62  63 1
            63   63  64 1
            64   63  65 1
            65   63  66 2
            66    8   9 1
            67   20  24 1
            68   32  37 1
            69   54  58 1


entry: C04013
name: --- - Multi-methyl-branched acyl-CoA
formula: C23H37N7O17P3SR(C2H4)n
kcf:
ATOM        54
            1   N4y N     0.1448    3.2069
            2   C1y C    -0.1276    1.4862
            3   C8y C    -1.1345    3.2069
            4   C8x C     0.1517    3.9448
            5   C1y C    -0.3483    0.7966
            6   O2x O    -0.7345    1.9276
            7   C8y C    -1.1345    3.9448
            8   N5x N    -1.7793    2.8310
            9   N5x N    -0.4931    4.3172
            10  C1y C    -1.1000    0.7966
            11  O1a O     0.0828    0.2000
            12  C1y C    -1.3345    1.4966
            13  C8y C    -1.7793    4.3172
            14  C8x C    -2.4172    3.2069
            15  O2b O    -1.4759    0.2690
            16  C1b C    -2.0207    1.7138
            17  N5x N    -2.4172    3.9448
            18  N1a N    -1.7828    5.0517
            19  P1b P    -2.2621    0.2724
            20  O2b O    -3.0276    1.2414
            21  O1c O    -2.2034    0.9724
            22  O1c O    -2.9793    0.2552
            23  O3b O    -2.2759   -0.3241
            24  P1b P    -4.2034    1.2276
            25  O2c O    -4.2034   -0.3345
            26  O1c O    -4.2138    1.9448
            27  O3b O    -4.9448    1.2379
            28  P1b P    -4.2000   -1.8310
            29  O2b O    -3.3793   -1.8310
            30  O1c O    -4.2138   -2.7000
            31  O3b O    -4.8793   -1.8345
            32  C1b C    -2.8000   -1.4483
            33  C1d C    -2.1586   -1.8172
            34  C1c C    -1.2414   -1.4414
            35  C1a C    -2.1552   -2.3862
            36  C1a C    -2.1655   -1.0035
            37  C5a C    -0.6034   -1.8103
            38  O1a O    -1.2414   -0.7069
            39  N1b N     0.0345   -1.4414
            40  O5a O    -0.6034   -2.5483
            41  C1b C     0.6724   -1.8069
            42  C1b C     1.3069   -1.4414
            43  C5a C     1.9448   -1.8069
            44  N1b N     2.5828   -1.4414
            45  O5a O     1.9448   -2.5483
            46  C1b C     3.2207   -1.8069
            47  C1b C     3.8552   -1.4414
            48  S2a S     4.4966   -1.8069
            49  C5a C     5.1310   -1.4414
            50  C1c C     5.8897   -1.8069
            51  O5a O     5.1310   -0.7069
            52  C1b C     6.6966   -1.4379
            53  C1a C     5.8897   -2.5483
            54  R   R     7.3310   -1.8069
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54    7   9 1
            55   10  12 1
            56   14  17 1


entry: C04015
name: --- - N-Acetyl-4-O-acetylneuraminate
formula: C13H21NO10
kcf:
ATOM        24
            1   C1y C     0.3483   -0.4069
            2   C1y C     0.3483    0.3517
            3   C1y C    -0.3069   -0.7897
            4   N1b N     1.1448   -1.1483
            5   O2x O    -0.3069    0.7276
            6   C1c C     1.1138    1.2517
            7   C1x C    -0.9586   -0.4069
            8   O7a O    -0.3103   -1.5379
            9   C5a C     1.1483   -1.9000
            10  C1z C    -0.9586    0.3517
            11  C1c C     1.1138    2.0035
            12  O1a O     0.3621    1.2517
            13  C7a C    -0.9621   -1.9103
            14  C1a C     1.7966   -2.2724
            15  O5a O     0.5000   -2.2759
            16  C6a C    -1.3035    1.0172
            17  O1a O    -1.6483    0.3517
            18  C1b C     1.6414    2.5345
            19  O1a O     0.3621    2.0035
            20  C1a C    -1.6069   -1.5345
            21  O7a O    -0.9586   -2.6621
            22  O6a O    -0.9000    1.6483
            23  O6a O    -2.0345    1.0103
            24  O1a O     2.3690    2.3414
BOND        24
            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 1
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   10  17 1
            17   11  18 1
            18   11  19 1
            19   13  20 1
            20   13  21 2
            21   16  22 1
            22   16  23 2
            23   18  24 1
            24    7  10 1


entry: C04016
name: --- - N-Acetyl-7-O-acetylneuraminate
formula: C13H21NO10
kcf:
ATOM        24
            1   C1y C     0.3517   -0.3379
            2   C1c C     0.9621    0.8414
            3   C1y C     0.3517   -1.0966
            4   O2x O    -0.3069    0.0379
            5   C1c C     0.9621    1.5966
            6   O7a O     0.0034    1.3828
            7   C1y C    -0.3069   -1.4793
            8   N1b N     1.1483   -1.8414
            9   C1z C    -0.9552   -0.3379
            10  C1b C     1.4897    2.1276
            11  O1a O     0.3897    2.1586
            12  C7a C    -0.6517    1.7483
            13  C1x C    -0.9552   -1.0966
            14  O1a O    -0.3069   -2.2310
            15  C5a C     1.1483   -2.5897
            16  C6a C    -1.3035    0.3276
            17  O1a O    -1.6483   -0.3414
            18  O1a O     2.2138    1.9345
            19  C1a C    -1.2931    1.3586
            20  O7a O    -0.6621    2.4966
            21  C1a C     1.8000   -2.9655
            22  O5a O     0.5000   -2.9655
            23  O6a O    -0.9000    0.9586
            24  O6a O    -2.0310    0.3172
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15    9  16 1 #Up
            16    9  17 1
            17   10  18 1
            18   12  19 1
            19   12  20 2
            20   15  21 1
            21   15  22 2
            22   16  23 1
            23   16  24 2
            24    9  13 1


entry: C04017
name: --- - N-Acetyl-9-O-acetylneuraminate
formula: C13H21NO10
kcf:
ATOM        24
            1   C1y C    -0.1000   -0.0793
            2   C1y C    -0.1000   -0.8379
            3   O2x O    -0.7586    0.2966
            4   C1c C     0.6000    0.8310
            5   C1y C    -0.7586   -1.2207
            6   N1b N     0.6966   -1.5793
            7   C1z C    -1.4069   -0.0793
            8   C1c C     0.6000    1.5862
            9   O1a O    -0.1483    0.8310
            10  C1x C    -1.4069   -0.8379
            11  O1a O    -0.7621   -1.9690
            12  C5a C     0.6966   -2.3310
            13  C6a C    -1.7552    0.5862
            14  O1a O    -2.1000   -0.0793
            15  C1b C     1.1310    2.1138
            16  O1a O    -0.1793    1.5793
            17  C1a C     1.3483   -2.7034
            18  O5a O     0.0483   -2.7069
            19  O6a O    -1.3517    1.2172
            20  O6a O    -2.4828    0.5793
            21  O7a O     1.8552    1.9207
            22  C7a C     2.0483    1.1966
            23  C1a C     1.5172    0.6690
            24  O7a O     2.7759    1.0069
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 2
            20   15  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    7  10 1


entry: C04019
name: --- - N-Acetyl-alpha-D-glucosaminide
formula: C8H14NO6R
kcf:
ATOM        16
            1   C1y C    19.3059  -14.3509
            2   C1y C    19.3059  -12.9806
            3   C1y C    18.1118  -15.0297
            4   N1b N    21.2389  -15.4149
            5   O2x O    18.1118  -12.2956
            6   O2a O    20.4876  -12.2956
            7   C1y C    16.9238  -14.3509
            8   O1a O    18.1118  -16.3937
            9   C5a C    21.1753  -16.8486
            10  C1y C    16.9238  -12.9806
            11  R   R    21.6755  -12.9806
            12  O1a O    15.7549  -15.0297
            13  C1a C    20.1274  -17.5338
            14  O5a O    22.3632  -17.5276
            15  C1b C    15.7549  -12.2956
            16  O1a O    14.7113  -13.1754
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1


entry: C04020
name: --- - N2-(D-1-Carboxyethyl)-L-lysine - D-Lysopine - Lysopine
formula: C9H18N2O4
kcf:
ATOM        15
            1   C1c C    19.9518  -13.2576
            2   N1b N    20.0100  -14.7718
            3   C1b C    18.8041  -12.4645
            4   C6a C    21.2673  -12.7933
            5   C1c C    20.7321  -15.9777
            6   C1b C    17.4760  -12.9481
            7   O6a O    22.4150  -13.5994
            8   O6a O    21.2673  -11.4135
            9   C6a C    20.0487  -17.2026
            10  C1a C    22.1313  -15.9519
            11  C1b C    16.5797  -11.8712
            12  O6a O    18.6495  -17.2221
            13  O6a O    20.7772  -18.4019
            14  C1b C    15.2901  -12.3355
            15  N1a N    14.4004  -11.2716
BOND        14
            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 1 #Down
            10    6  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   14  15 1


entry: C04021
name: --- - Phosphatidylinositol phosphate - 1,2-Diacyl-sn-glycero-3-phospho-(1'-inositol-4'-phosphate)
formula: C11H18O16P2R2
kcf:
ATOM        31
            1   C1y C     6.6737   -7.4512
            2   C1y C     7.3862   -7.0393
            3   C1y C     6.6737   -8.2809
            4   O2b O     5.9689   -7.0428
            5   C1y C     8.1083   -7.4512
            6   O1a O     7.3862   -6.2096
            7   C1y C     7.3862   -8.7099
            8   O1a O     5.9620   -8.6919
            9   P1b P     5.2564   -6.6318
            10  C1y C     8.1083   -8.2809
            11  O1a O     8.8208   -7.0359
            12  O1a O     7.3862   -9.5328
            13  O2b O     4.5404   -6.2165
            14  O1c O     4.8548   -7.3658
            15  O3b O     5.7212   -5.9361
            16  O2b O     8.8242   -8.6954
            17  C1b C     4.5404   -5.4013
            18  P1b P     9.6471   -8.6919
            19  C1c C     3.8320   -4.9826
            20  O1c O    10.4734   -8.6919
            21  O1c O     9.6471   -7.8691
            22  O3b O     9.6471   -9.5148
            23  C1b C     3.8320   -4.1598
            24  O7a O     3.1161   -5.4013
            25  O7a O     4.5404   -3.7445
            26  C7a C     2.4043   -4.9826
            27  C7a C     4.5404   -2.9259
            28  O7a O     2.4043   -4.1598
            29  R   R     1.6884   -5.4013
            30  O7a O     3.8320   -2.5141
            31  R   R     5.2564   -2.5141
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   19  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 2
            28   26  29 1
            29   27  30 2
            30   27  31 1
            31    7  10 1


entry: C04022
formula: C5H10O2S
name:
--- 
- S,S-Dimethyl-beta-propiothetin
- S-Dimethylsulfonium propionic acid
- Dimethylpropiothetin
- DMPT
- DMSP

kcf:
ATOM        8
            1   O0  O     0.6167  -10.9292 #-
            2   C6a C     1.3333  -10.5167
            3   C1b C     2.0500  -10.9292
            4   C1b C     2.7625  -10.5167
            5   S0  S     3.4792  -10.9292 #+
            6   C1a C     4.1958  -10.5167
            7   C1a C     3.4792  -11.7583
            8   O6a O     1.3333   -9.6875
BOND        7
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 1
            5     5   7 1
            6     3   4 1
            7     2   8 2


entry: C04024
name: --- - Vitexin 2''-O-beta-D-glucoside - Flavosativaside - 2''-O-Glucosylvitexin
formula: C27H30O15
kcf:
ATOM        42
            1   C1y C    14.5244  -17.3625
            2   C1y C    13.8091  -16.9514
            3   C1y C    13.8081  -16.1264
            4   C1y C    14.5220  -15.7130
            5   C1y C    15.2370  -16.1246
            6   O2x O    15.2381  -16.9496
            7   C1b C    15.9510  -15.7112
            8   O1a O    15.9499  -14.8862
            9   O1a O    14.5210  -14.8880
            10  O1a O    13.0931  -15.7148
            11  O2a O    13.0953  -17.3651
            12  C8y C    14.5292  -18.1875
            13  C8y C    13.8125  -18.6000
            14  C8x C    13.8125  -19.4250
            15  C8y C    14.5287  -19.8375
            16  C8y C    15.2407  -18.6000
            17  C8y C    15.2372  -19.4250
            18  C8y C    15.9499  -19.8405
            19  C8x C    16.6661  -19.4311
            20  C8y C    16.6696  -18.6061
            21  O2x O    15.9569  -18.1906
            22  C8y C    17.3858  -18.1967
            23  C8x C    18.0964  -18.6141
            24  C8x C    18.8126  -18.2047
            25  C8y C    18.8161  -17.3797
            26  C8x C    18.1034  -16.9642
            27  C8x C    17.3872  -17.3736
            28  O5x O    15.9464  -20.6655
            29  O1a O    14.5306  -20.6625
            30  O1a O    13.0982  -18.1871
            31  O1a O    19.5323  -16.9703
            32  C1y C    12.3802  -16.9538
            33  O2x O    12.3800  -16.1329
            34  C1y C    11.6648  -15.7216
            35  C1y C    10.9511  -16.1353
            36  C1y C    10.9524  -16.9603
            37  C1y C    11.6675  -17.3716
            38  C1b C    11.6635  -14.8966
            39  O1a O    10.9484  -14.4853
            40  O1a O    10.2359  -15.7239
            41  O1a O    10.2386  -17.3739
            42  O1a O    11.6710  -18.1966
BOND        46
            1    19  20 2
            2    20  21 1
            3    21  16 1
            4     3  10 1 #Up
            5    20  22 1
            6     3   4 1
            7     2  11 1 #Down
            8     4   5 1
            9     5   6 1
            10    6   1 1
            11   22  23 2
            12   23  24 1
            13   24  25 2
            14   25  26 1
            15   26  27 2
            16   27  22 1
            17    1  12 1 #Up
            18   18  28 2
            19   13  14 2
            20   15  29 1
            21   14  15 1
            22   13  30 1
            23   15  17 2
            24   25  31 1
            25   16  12 2
            26   32  11 1 #Up
            27   12  13 1
            28    5   7 1 #Up
            29    7   8 1
            30    1   2 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  32 1
            37    4   9 1 #Down
            38   34  38 1 #Up
            39    2   3 1
            40   38  39 1
            41   16  17 1
            42   35  40 1 #Down
            43   17  18 1
            44   36  41 1 #Up
            45   18  19 1
            46   37  42 1 #Down


entry: C04025
name: --- - alpha,omega-Dicarboxylic acid
formula: C2H2O4(CH2)n
kcf:
ATOM        7
            1   C6a C    -0.7793    0.0276
            2   C1b C    -0.0034   -0.3828
            3   O6a O    -0.7793    0.8552
            4   O6a O    -1.4966   -0.3828
            5   C6a C     0.8138    0.0276
            6   O6a O     1.5310   -0.3828
            7   O6a O     0.8138    0.8552
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: C04026
name: --- - alpha-N-Substituted L-arginine
formula: C6H13N4O2R
kcf:
ATOM        13
            1   C1c C    20.5024  -14.9643
            2   C1b C    19.3867  -14.2122
            3   C6a C    21.7538  -14.5204
            4   N1b N    20.4961  -16.4975
            5   C1b C    18.1290  -14.6622
            6   O6a O    22.8511  -15.2910
            7   O6a O    21.7538  -13.1890
            8   R   R    19.4728  -18.1329
            9   C1b C    17.2845  -13.6327
            10  N1b N    15.9777  -13.8547
            11  C2c C    15.3241  -12.6771
            12  N1a N    14.0235  -12.6403
            13  N2a N    16.0268  -11.4997
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2


entry: C04027
name: --- - delta1-Pyrroline 2-carboxylate
formula: C5H7NO2
kcf:
ATOM        8
            1   C2y C    18.4058  -15.1267
            2   C6a C    19.5214  -14.4892
            3   C1x C    18.4058  -16.4137
            4   N2x N    17.2959  -14.4834
            5   O6a O    20.6312  -15.1385
            6   O6a O    19.5214  -13.2081
            7   C1x C    16.1921  -16.4137
            8   C1x C    16.1921  -15.1267
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   8 1


entry: C04030
name: --- - (2,3-Dihydroxybenzoyl)adenylate
formula: C17H18N5O10P
kcf:
ATOM        33
            1   N4y N    12.3203   -7.8883
            2   C8y C    12.9547   -8.3262
            3   C1y C    11.5616   -8.1365
            4   C8x C    12.6065   -7.0607
            5   C8y C    13.6858   -7.7883
            6   N5x N    13.0341   -9.1676
            7   O2x O    10.8858   -7.6296
            8   C1y C    11.3065   -8.8779
            9   N5x N    13.4651   -7.0641
            10  C8y C    14.4306   -8.1158
            11  C8x C    13.8203   -9.5158
            12  C1y C    10.2306   -8.1020
            13  C1y C    10.4858   -8.8779
            14  O1a O    11.6961   -9.5503
            15  N5x N    14.5272   -8.9986
            16  N1a N    15.0858   -7.6262
            17  C1b C     9.4478   -7.8469
            18  O1a O    10.2203   -9.6607
            19  O2b O     8.8340   -8.3951
            20  P1b P     8.0065   -8.3951
            21  O7a O     7.1823   -8.3951
            22  O1c O     8.0030   -9.2227
            23  O3b O     8.0030   -7.5710
            24  C7a C     6.4685   -7.9814
            25  C8y C     5.7547   -8.3917
            26  O7a O     6.4685   -7.1572
            27  C8y C     5.7547   -9.2158
            28  C8x C     5.0409   -7.9814
            29  C8y C     5.0409   -9.6296
            30  C8x C     4.3237   -8.3917
            31  C8x C     4.3237   -9.2158
            32  O1a O     6.4695   -9.6276
            33  O1a O     5.0417  -10.4546
BOND        36
            1     3   1 1 #Up
            2     1   4 1
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 2
            8     5  10 1
            9     6  11 2
            10    7  12 1
            11    8  13 1
            12    8  14 1 #Down
            13   10  15 2
            14   10  16 1
            15   12  17 1 #Up
            16   13  18 1 #Down
            17   17  19 1
            18   19  20 1
            19   20  21 1
            20   20  22 1
            21   20  23 2
            22   21  24 1
            23   24  25 1
            24   24  26 2
            25   25  27 1
            26   25  28 2
            27   27  29 2
            28   28  30 1
            29   29  31 1
            30    5   9 1
            31   11  15 1
            32   12  13 1
            33   30  31 2
            34   27  32 1
            35    1   2 1
            36   29  33 1


entry: C04031
name: --- - (3S)-3-Hydroxyacyl-hydrolipoate
formula: C10H17O4S2R
kcf:
ATOM        17
            1   C1c C    19.6123  -15.5066
            2   C5a C    19.6187  -14.0282
            3   C1b C    18.3920  -16.2076
            4   C1b C    20.8391  -16.2142
            5   C1c C    18.3984  -13.3140
            6   O5a O    20.8455  -13.3205
            7   C1b C    17.1716  -15.5002
            8   C6a C    22.0595  -15.5132
            9   O1a O    17.4001  -14.1629
            10  R   R    18.3984  -11.9755
            11  C1c C    15.8748  -16.2076
            12  O6a O    23.2797  -16.2272
            13  O6a O    22.0659  -14.1746
            14  C1b C    14.6544  -15.4936
            15  S1a S    15.8748  -17.6163
            16  C1b C    13.4406  -16.2076
            17  S1a S    13.4406  -17.6163
BOND        16
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10   11   7 1 #Up
            11    8  12 1
            12    8  13 2
            13   11  14 1
            14   11  15 1
            15   14  16 1
            16   16  17 1


entry: C04033
name: --- - 1,3,6,8-Naphthalenetetrol - 1,3,6,8-Tetrahydroxynaphthalene
formula: C10H8O4
kcf:
ATOM        14
            1   C8y C    18.4037  -16.1587
            2   C8y C    18.4037  -14.7565
            3   C8x C    17.1861  -16.8663
            4   C8x C    19.6274  -16.8663
            5   C8y C    17.1861  -14.0681
            6   C8y C    19.6211  -14.0426
            7   C8y C    15.9879  -16.1587
            8   C8y C    20.8513  -16.1652
            9   C8x C    15.9879  -14.7565
            10  O1a O    17.1861  -12.6784
            11  C8x C    20.8448  -14.7500
            12  O1a O    19.6147  -12.6594
            13  O1a O    14.7831  -16.8471
            14  O1a O    22.0559  -16.8599
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    7   9 1
            15    8  11 1


entry: C04036
name: --- - 1-Palmitoylglycerol 3-phosphate - 1-Hexadecanoyl-sn-glycero-3-phosphate
formula: C19H39O7P
kcf:
ATOM        27
            1   C7a C    -1.7966    0.4034
            2   O7a O    -1.7966   -0.3483
            3   C1b C    -1.1483    0.7793
            4   O7a O    -2.4448    0.7793
            5   C1b C    -1.7966   -1.0966
            6   C1b C    -0.5000    0.4034
            7   C1c C    -1.1483   -1.4724
            8   C1b C     0.1517    0.7793
            9   C1b C    -1.1483   -2.2207
            10  O1a O    -0.5000   -1.0966
            11  C1b C     0.8000    0.4034
            12  O2b O    -0.5000   -2.5966
            13  C1b C     1.4483    0.7793
            14  P1b P     0.2483   -2.5931
            15  C1b C     2.1000    0.4034
            16  O1c O     0.9966   -2.5931
            17  O1c O     0.2448   -1.8414
            18  O3b O     0.2448   -3.3414
            19  C1b C     2.7483    0.7862
            20  C1b C     2.7483    1.5345
            21  C1b C     2.1000    1.9103
            22  C1b C     1.4483    1.5345
            23  C1b C     0.7966    1.9035
            24  C1b C     0.1517    1.5241
            25  C1b C    -0.5034    1.8931
            26  C1b C    -1.1483    1.5103
            27  C1a C    -1.8000    1.8793
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1


entry: C04037
name: --- - 1-Phospho-alpha-D-galacturonate - D-Galacturonate 1-phosphate
formula: C6H11O10P
kcf:
ATOM        17
            1   C1y C    18.8621  -14.0917
            2   O2x O    17.6393  -13.3966
            3   C1y C    18.8621  -15.4884
            4   O2b O    20.0721  -13.3903
            5   C1y C    16.4293  -14.0917
            6   C1y C    17.6393  -16.1963
            7   O1a O    20.0786  -16.1963
            8   P1b P    21.4688  -13.3837
            9   C1y C    16.4293  -15.4884
            10  C6a C    15.2129  -13.3903
            11  O1a O    17.6393  -17.5930
            12  O1c O    22.8655  -13.3837
            13  O1c O    21.4623  -11.9807
            14  O3b O    21.4623  -14.7804
            15  O1a O    15.2321  -16.1963
            16  O6a O    15.2192  -11.9936
            17  O6a O    14.0028  -14.0982
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 2
            17    6   9 1


entry: C04039
name: --- - 2,3-Dihydroxy-3-methylbutanoate - 2,3-Dihydroxy-isovalerate - 2,3-Dihydroxy-isovaleric acid
formula: C5H10O4
kcf:
ATOM        9
            1   C1c C    18.4699  -15.1134
            2   C1d C    17.2618  -14.4128
            3   C6a C    19.6782  -14.4128
            4   O1a O    18.4699  -16.5081
            5   C1a C    16.0470  -15.1134
            6   C1a C    16.0406  -13.7059
            7   O1a O    17.2618  -13.0118
            8   O6a O    20.8865  -15.1134
            9   O6a O    19.6782  -13.0118
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2


entry: C04042
formula: C21H32O2
name:
--- 
- 20alpha-Hydroxy-4-pregnen-3-one
- 20alpha-Hydroxypregn-4-en-3-one
- 20alpha-Hydroxyprogesterone

kcf:
ATOM        23
            1   C1y C    18.3581  -15.4960
            2   C1y C    19.5329  -16.1753
            3   C1z C    17.1891  -16.1813
            4   C1x C    18.3459  -14.1375
            5   C1y C    20.7141  -15.4837
            6   C1x C    19.5391  -17.5338
            7   C2y C    17.1891  -17.5276
            8   C1x C    16.0204  -15.5204
            9   C1a C    16.8384  -14.7093
            10  C1x C    19.5269  -13.4459
            11  C1z C    20.7202  -14.1252
            12  C1x C    23.0762  -15.4960
            13  C1x C    18.3641  -18.2069
            14  C2x C    16.0204  -18.2069
            15  C1x C    14.8700  -16.1813
            16  C1y C    21.9012  -13.4398
            17  C1a C    20.4422  -12.7238
            18  C1x C    23.0762  -14.1312
            19  C5x C    14.8700  -17.5276
            20  C1c C    21.9074  -12.1119
            21  O5x O    13.7133  -18.1886
            22  C1a C    20.7569  -11.4387
            23  O1a O    23.0577  -11.4510
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 1 #Down
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 1


entry: C04043
name: --- - 3,4-Dihydroxyphenylacetaldehyde - Protocatechuatealdehyde
formula: C8H8O3
kcf:
ATOM        11
            1   C8y C    19.4409  -14.7946
            2   C8x C    18.7427  -13.5776
            3   C8x C    18.7362  -16.0184
            4   C1b C    20.8311  -14.7946
            5   C8y C    17.3268  -13.5904
            6   C8x C    17.3462  -16.0247
            7   C4a C    21.5294  -15.9991
            8   C8y C    16.6285  -14.8074
            9   O1a O    16.6285  -12.3859
            10  O4a O    20.8311  -17.2098
            11  O1a O    15.2385  -14.8203
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 1


entry: C04044
name: --- - 3-(2,3-Dihydroxyphenyl)propanoate - 2,3-Dihydroxyphenylpropanoate
formula: C9H10O4
kcf:
ATOM        13
            1   C8y C    17.8468  -14.7491
            2   C8y C    16.6431  -15.4442
            3   C8x C    17.8468  -13.3460
            4   C1b C    19.0633  -15.4508
            5   C8y C    15.4266  -14.7491
            6   O1a O    16.6431  -16.9810
            7   C8x C    16.6367  -12.6380
            8   C1b C    20.2734  -14.7491
            9   C8x C    15.4266  -13.3523
            10  O1a O    14.2165  -15.4571
            11  C6a C    21.4835  -15.4508
            12  O6a O    21.4835  -16.9874
            13  O6a O    22.7000  -14.7491
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 1
            8     5   9 2
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12   11  13 2
            13    7   9 1


entry: C04045
name: --- - 3-(3,4-Dihydroxyphenyl)pyruvate
formula: C9H8O5
kcf:
ATOM        14
            1   C8y C    15.3779  -14.8109
            2   C8y C    15.3779  -13.4087
            3   C8x C    16.5935  -15.5055
            4   O1a O    14.1686  -15.5184
            5   C8x C    16.5935  -12.7010
            6   O1a O    14.1621  -12.7139
            7   C8y C    17.7962  -14.8109
            8   C8x C    17.7962  -13.4087
            9   C1b C    19.0119  -15.5119
            10  C5a C    20.2211  -14.8109
            11  C6a C    21.4367  -15.5119
            12  O5a O    20.2211  -13.4087
            13  O6a O    21.4304  -16.9077
            14  O6a O    22.6460  -14.8044
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     5   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 2
            14    7   8 1


entry: C04046
formula: C11H16O10R2
name:
--- 
- 3-D-Glucosyl-1,2-diacylglycerol
- Monoglucosyldiglyceride
- Monoglucosyl-diacylglycerol
- Glcbeta1->3acyl2Gro

kcf:
ATOM        23
            1   C1y C    -0.5655   -0.4724
            2   O2x O    -1.2759   -0.0552
            3   C1y C    -0.5621   -1.2931
            4   O2a O     0.1517   -0.0586
            5   C1y C    -1.9897   -0.4690
            6   C1y C    -1.2759   -1.7069
            7   O1a O     0.1517   -1.7035
            8   C1b C     0.1517    0.7690
            9   C1y C    -1.9897   -1.2931
            10  C1b C    -2.7069   -0.0552
            11  O1a O    -1.2759   -2.5310
            12  C1c C     0.8690    1.1862
            13  O1a O    -2.7069   -1.7069
            14  O1a O    -3.4207   -0.4690
            15  C1b C     0.8690    2.0172
            16  O7a O     1.5862    0.7690
            17  O7a O     1.5862    2.4310
            18  C7a C     1.5862   -0.0586
            19  C7a C     2.3069    2.0172
            20  O7a O     0.8690   -0.4724
            21  R   R     2.3069   -0.4724
            22  O7a O     2.3069    1.1862
            23  R   R     3.0241    2.4310
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22   19  23 1
            23    6   9 1


entry: C04047
formula: C25H42N7O18P3S
name:
--- 
- 3-Hydroxy-2-methylpropanoyl-CoA
- 3-Hydroxy-2-methylpropionyl-CoA
- 3-Hydroxyisobutyryl-CoA
- 3-Hydroxyisobutyryl coenzyme A

kcf:
ATOM        54
            1   N4y N     0.6448    2.7828
            2   C1y C     0.3345    1.4793
            3   C8y C    -0.6655    2.7828
            4   C8x C     0.6483    3.5414
            5   C1y C     0.1069    0.7759
            6   O2x O    -0.2862    1.9276
            7   C8y C    -0.6655    3.5414
            8   N5x N    -1.3241    2.4000
            9   N5x N    -0.0103    3.9241
            10  C1y C    -0.6586    0.7759
            11  O1a O     0.5483    0.1690
            12  C1y C    -0.8966    1.4931
            13  C8y C    -1.3241    3.9172
            14  C8x C    -1.9724    2.7828
            15  O2b O    -1.0414    0.2379
            16  C1b C    -1.6000    1.7138
            17  N5x N    -1.9724    3.5414
            18  N1a N    -1.3241    4.6655
            19  P1b P    -1.8414    0.2448
            20  O2b O    -2.6241    1.2276
            21  O1c O    -1.7828    0.9552
            22  O1c O    -2.5724    0.2241
            23  O3b O    -1.8448   -0.5103
            24  P1b P    -3.8207    1.2138
            25  O2c O    -3.8207   -0.3724
            26  O1c O    -3.8138    1.9724
            27  O3b O    -4.5759    1.2276
            28  P1b P    -3.8172   -1.9035
            29  O2b O    -3.0345   -1.8862
            30  O1c O    -3.8310   -2.7897
            31  O3b O    -4.5690   -1.8897
            32  C1b C    -2.3897   -1.5138
            33  C1d C    -1.7379   -1.8897
            34  C1c C    -0.8241   -1.5069
            35  C1a C    -1.7276   -2.5552
            36  C1a C    -1.7276   -1.0862
            37  C5a C    -0.1724   -1.8793
            38  O1a O    -0.8241   -0.7552
            39  N1b N     0.4759   -1.5069
            40  O5a O    -0.1724   -2.6310
            41  C1b C     1.1241   -1.8793
            42  C1b C     1.7759   -1.5035
            43  C5a C     2.4241   -1.8793
            44  N1b N     3.0724   -1.5035
            45  O5a O     2.4241   -2.6310
            46  C1b C     3.7241   -1.8793
            47  C1b C     4.3724   -1.5035
            48  S2a S     5.0207   -1.8828
            49  C5a C     5.6690   -1.5069
            50  C1c C     6.3207   -1.8828
            51  O5a O     5.6690   -0.7586
            52  C1b C     6.9690   -1.5069
            53  C1a C     6.3207   -2.6345
            54  O1a O     7.6172   -1.8828
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54    7   9 1
            55   10  12 1
            56   14  17 1


entry: C04049
name: --- - 4-Hydroxy-4-methyl-2-oxoadipate
formula: C7H10O6
kcf:
ATOM        13
            1   C1d C    17.8353  -15.1523
            2   C1b C    19.0353  -14.4565
            3   C1b C    16.6289  -14.4565
            4   C1a C    17.8225  -13.6141
            5   O1a O    17.8353  -16.5375
            6   C5a C    20.2354  -15.1523
            7   C6a C    15.4289  -15.1523
            8   C6a C    21.4417  -14.4565
            9   O5a O    20.2354  -16.5375
            10  O6a O    14.2288  -14.4565
            11  O6a O    15.3653  -16.5375
            12  O6a O    22.6418  -15.1523
            13  O6a O    21.4354  -13.0715
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 2


entry: C04050
name: --- - 4-Hydroxyaminoquinoline N-oxide
formula: C9H8N2O2
kcf:
ATOM        13
            1   C8y C    -0.2241   -0.2552
            2   C8y C    -0.2207    0.5759
            3   C8y C     0.4931   -0.6690
            4   C8x C    -0.9345   -0.6655
            5   N5y N     0.5000    0.9897 #+
            6   C8x C    -0.9345    0.9931
            7   C8x C     1.2138   -0.2621
            8   N1b N     0.4897   -1.4966
            9   C8x C    -1.6552   -0.2552
            10  C8x C     1.2172    0.5690
            11  O0  O     0.5034    1.8138 #-
            12  C8x C    -1.6552    0.5759
            13  O1b O     1.2034   -1.9103
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13    7  10 1
            14    9  12 1


entry: C04051
name: --- - 5-Amino-4-imidazolecarboxyamide
formula: C4H6N4O
kcf:
ATOM        9
            1   C8y C    18.3908  -14.6654
            2   C8y C    18.3908  -13.3682
            3   C5a C    17.4744  -15.5756
            4   N5x N    20.6279  -14.6654
            5   N4x N    19.5034  -12.7137
            6   N1a N    17.2663  -12.7256
            7   N1a N    16.2249  -15.2366
            8   O5a O    17.8136  -16.8253
            9   C8x C    20.6279  -13.3682
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5   9 1


entry: C04052
name: --- - 5-Carboxy-2-oxohept-3-enedioate - 5-Oxopent-3-ene-1,2,5-tricarboxylate
formula: C8H8O7
kcf:
ATOM        15
            1   C1c C    -0.2862    0.7138
            2   C2b C     0.4276    1.1276
            3   C1b C    -1.0035    1.1241
            4   C6a C    -0.2862   -0.1103
            5   C2b C     1.1448    0.7172
            6   C6a C    -1.7172    0.7103
            7   O6a O    -1.0000   -0.5241
            8   O6a O     0.4276   -0.5241
            9   C5a C     1.1483   -0.1069
            10  O6a O    -2.4310    1.1207
            11  O6a O    -1.7138   -0.1138
            12  C6a C     1.1414   -0.9310
            13  O5a O     1.8655   -0.5172
            14  O6a O     1.8552   -1.3483
            15  O6a O     0.4241   -1.3379
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2
            13   12  14 1
            14   12  15 2


entry: C04053
name: --- - 5-Dehydro-4-deoxy-D-glucuronate - 4-Deoxy-L-threo-5-hexosulose uronate
formula: C6H8O6
kcf:
ATOM        12
            1   C1c C    16.3616  -14.6539
            2   C1c C    16.3616  -13.8230
            3   C1b C    16.5893  -15.5082
            4   O1a O    15.5384  -14.6539
            5   C4a C    16.3616  -12.9997
            6   C5a C    16.3616  -16.3039
            7   O4a O    17.0766  -12.5863
            8   C6a C    16.3616  -17.1272
            9   O5a O    15.5384  -16.3039
            10  O6a O    15.6467  -17.5405
            11  O1a O    17.1833  -13.8208
            12  O6a O    17.0767  -17.5383
BOND        11
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     3   6 1
            5     5   7 2
            6     6   8 1
            7     6   9 2
            8     8  10 1
            9     2  11 1
            10    1   2 1
            11    8  12 2


entry: C04054
name: --- - 5-Hydroxybenzimidazolylcobamide
formula: C59H86CoN13O15P
kcf:
ATOM        89
            1   Z   Co   -0.1034    1.4448 #+
            2   N1y N     0.4483    0.7138
            3   N1y N     0.4897    2.1207
            4   N1y N    -0.5828    2.1172
            5   N1y N    -0.5828    0.7069
            6   N1y N    -1.7862   -2.7655
            7   C1y C     0.4621    0.1103
            8   C1y C     1.0724    0.9138
            9   C2y C     0.4655    2.7276
            10  C1y C     1.0690    1.9586
            11  C1y C    -0.5759    2.7310
            12  C2y C    -1.1621    1.9448
            13  C2y C    -0.5862    0.1069
            14  C1y C    -1.1586    0.9069
            15  C8y C    -1.9103   -3.3621
            16  C1x C    -1.1828   -2.7034
            17  C1z C     1.0310   -0.0690
            18  C2y C    -0.0621   -0.1966
            19  C1y C     1.3862    0.4241
            20  C1x C     1.3690    1.4379
            21  C1y C     1.0345    2.9345
            22  C2y C    -0.0517    3.0310
            23  C1z C     1.4069    2.4552
            24  C1z C    -1.1448    2.9207
            25  C1y C    -1.5103    2.4345
            26  C2x C    -1.4586    1.4241
            27  C1y C    -1.1621   -0.0793
            28  C1z C    -1.5138    0.4138
            29  C8y C    -1.3897   -3.6621
            30  C8x C    -2.4345   -3.6655
            31  N1y N    -0.9414   -3.2586
            32  C1b C     1.2241   -0.6414
            33  C1a C     0.7448   -0.4172
            34  C1a C    -0.0759   -0.9069
            35  C1b C     1.9862    0.4069
            36  C1b C     1.2034    3.5138
            37  C1a C    -0.0517    3.6310
            38  C1b C     2.0138    2.4793
            39  C1a C     1.7069    1.9414
            40  C1b C    -1.3276    3.4966
            41  C1a C    -0.8483    3.4448
            42  C1b C    -1.9379    2.0103
            43  C1b C    -1.3517   -0.6448
            44  C1a C    -2.1172    0.4172
            45  C1a C    -1.7276   -0.1414
            46  C8x C    -1.3931   -4.2655
            47  C8x C    -2.4345   -4.2655
            48  C1y C    -0.3828   -2.9586
            49  C1b C     0.8345   -1.0931
            50  C5a C     2.2759   -0.1207
            51  C1b C     0.7862    3.9483
            52  C5a C     2.2966    3.0103
            53  C5a C    -1.9138    3.6276
            54  C5a C    -2.5207    2.1724
            55  C1b C    -1.9379   -0.7724
            56  C8y C    -1.9103   -4.5655
            57  C1y C    -0.1966   -3.5310
            58  O2x O     0.1034   -2.6000
            59  C5a C     1.0241   -1.6621
            60  N1a N     2.8793   -0.1345
            61  O5a O     1.9586   -0.6345
            62  C5a C     0.9517    4.5172
            63  N1a N     2.9035    3.0310
            64  O5a O     1.9828    3.5241
            65  N1a N    -2.3000    3.4586
            66  O5a O    -2.0966    4.1966
            67  N1a N    -2.9483    1.7517
            68  O5a O    -2.6724    2.7552
            69  C5a C    -2.1310   -1.3414
            70  O1a O    -1.9103   -5.1690
            71  C1y C     0.4069   -3.5310
            72  O1a O    -0.3517   -4.1690
            73  C1y C     0.5931   -2.9586
            74  N1b N     1.6172   -1.7828
            75  O5a O     0.6241   -2.1207
            76  N1a N     1.5345    4.6690
            77  O5a O     0.5345    4.9586
            78  N1a N    -2.7207   -1.4655
            79  O5a O    -1.7310   -1.7931
            80  O2b O     1.6207   -3.9862
            81  C1b C     1.0517   -2.9207
            82  C1b C     1.8103   -2.3552
            83  P1b P     2.1621   -3.4655
            84  O1a O     1.1069   -2.2759
            85  C1c C     2.4035   -2.4724
            86  O2b O     2.5897   -3.0448
            87  O3b O     2.5897   -3.8966
            88  O0  O     1.7345   -3.0448 #-
            89  C1a C     2.8000   -2.0172
BOND        100
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 1
            12    5  13 1
            13    5  14 1
            14    6  15 1
            15    6  16 1
            16    7  17 1
            17    7  18 1
            18    8  19 1
            19    8  20 1
            20    9  21 1
            21    9  22 2
            22   10  23 1
            23   11  24 1
            24   12  25 1
            25   12  26 2
            26   13  27 1
            27   14  28 1
            28   15  29 2
            29   15  30 1
            30   16  31 1
            31   17  32 1
            32   17  33 1
            33   18  34 1
            34   19  35 1
            35   21  36 1
            36   22  37 1
            37   23  38 1
            38   23  39 1
            39   24  40 1
            40   24  41 1
            41   25  42 1
            42   27  43 1
            43   28  44 1
            44   28  45 1
            45   29  46 1
            46   30  47 2
            47   48  31 1 #Up
            48   32  49 1
            49   35  50 1
            50   36  51 1
            51   38  52 1
            52   40  53 1
            53   42  54 1
            54   43  55 1
            55   46  56 2
            56   48  57 1
            57   48  58 1
            58   49  59 1
            59   50  60 1
            60   50  61 2
            61   51  62 1
            62   52  63 1
            63   52  64 2
            64   53  65 1
            65   53  66 2
            66   54  67 1
            67   54  68 2
            68   55  69 1
            69   56  70 1
            70   57  71 1
            71   57  72 1 #Up
            72   58  73 1
            73   59  74 1
            74   59  75 2
            75   62  76 1
            76   62  77 2
            77   69  78 1
            78   69  79 2
            79   71  80 1 #Up
            80   73  81 1 #Down
            81   74  82 1
            82   80  83 1
            83   81  84 1
            84   82  85 1
            85   83  86 1
            86   83  87 2
            87   83  88 1
            88   85  89 1
            89   10  20 1
            90   11  22 1
            91   13  18 2
            92   14  26 1
            93   17  19 1
            94   21  23 1
            95   24  25 1
            96   27  28 1
            97   29  31 1
            98   47  56 1
            99   71  73 1
            100  85  86 1


entry: C04056
name: --- - 9-cis,11-trans-Octadecadienoate - (9Z,11E)-Octadecadienoic acid
formula: C18H32O2
kcf:
ATOM        20
            1   C1b C    23.3222  -22.3789
            2   C1b C    22.1062  -23.0609
            3   C1b C    24.5318  -23.0801
            4   C2b C    22.1062  -24.4635
            5   C1b C    25.7478  -22.3789
            6   C2b C    23.3158  -25.1649
            7   C1b C    26.9575  -23.0801
            8   C2b C    24.5382  -24.4571
            9   C1b C    28.1735  -22.3789
            10  C2b C    25.7350  -25.1777
            11  C1b C    29.3831  -23.0801
            12  C1b C    26.9575  -24.5021
            13  C6a C    30.5928  -22.3789
            14  C1b C    28.1543  -25.2227
            15  O6a O    31.8088  -23.0801
            16  O6a O    30.5928  -20.9827
            17  C1b C    29.3831  -24.5471
            18  C1b C    30.5799  -25.2677
            19  C1b C    31.8022  -24.5922
            20  C1a C    33.0055  -25.3192
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1


entry: C04058
name: --- - Bis(5'-adenosyl) pentaphosphate - P1,P5-Bis(5'-adenosyl) pentaphosphate
formula: C20H29N10O22P5
kcf:
ATOM        57
            1   N4y N    -5.7724    0.6517
            2   C8y C    -5.1310    0.8448
            3   C1y C    -5.3965   -0.3379
            4   C8x C    -6.1414    1.1828
            5   C8y C    -5.1379    1.4828
            6   N5x N    -4.5897    0.4966
            7   O2x O    -4.8552    0.0241
            8   C1y C    -5.2138   -0.9655
            9   N5x N    -5.7517    1.6897
            10  C8y C    -4.5690    1.8035
            11  C8x C    -4.0172    0.8069
            12  C1y C    -4.3448   -0.3793
            13  C1y C    -4.5690   -0.9828
            14  O1a O    -5.6966   -1.6586
            15  N5x N    -4.0069    1.4621
            16  N1a N    -4.5586    2.5345
            17  C1b C    -3.7207   -0.2034
            18  O1a O    -4.1621   -1.5793
            19  O2b O    -3.2586   -0.6552
            20  P1b P    -2.6103   -0.6552
            21  O2c O    -1.9379   -0.6552
            22  O1c O    -2.6103   -0.0069
            23  O3b O    -2.6345   -1.3035
            24  P1b P    -1.2897   -0.6552
            25  O2c O    -0.6414   -0.6552
            26  O1c O    -1.2897   -0.0069
            27  O3b O    -1.2897   -1.3035
            28  P1b P     0.0069   -0.6552
            29  O2c O     0.6552   -0.6552
            30  O1c O     0.0069   -0.0069
            31  O3b O     0.0069   -1.3035
            32  P1b P     1.3035   -0.6552
            33  O2c O     1.9517   -0.6552
            34  O1c O     1.3035   -0.0069
            35  O3b O     1.3035   -1.3035
            36  P1b P     2.6034   -0.6552
            37  O2b O     3.2517   -0.6552
            38  O1c O     2.6034   -0.0069
            39  O3b O     2.6034   -1.3035
            40  C1b C     3.7172   -0.2034
            41  C1y C     4.3414   -0.3793
            42  O2x O     4.8517    0.0241
            43  C1y C     4.5621   -0.9828
            44  C1y C     5.3897   -0.3379
            45  C1y C     5.2103   -0.9655
            46  O1a O     4.1586   -1.5793
            47  N4y N     5.7690    0.6517
            48  O1a O     5.6897   -1.6586
            49  C8y C     5.1483    0.8483
            50  C8x C     6.1345    1.1828
            51  C8y C     5.1345    1.4828
            52  N5x N     4.5862    0.4966
            53  N5x N     5.7448    1.6897
            54  C8y C     4.5621    1.8035
            55  C8x C     4.0103    0.8069
            56  N5x N     4.0034    1.4621
            57  N1a N     4.5690    2.5310
BOND        62
            1     1   2 1
            2     3   1 1 #Down
            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 #Up
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   13  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   36  37 1
            37   36  38 1
            38   36  39 2
            39   37  40 1
            40   41  40 1 #Up
            41   41  42 1
            42   41  43 1
            43   42  44 1
            44   43  45 1
            45   43  46 1 #Down
            46   44  47 1 #Up
            47   45  48 1 #Down
            48   47  49 1
            49   47  50 1
            50   49  51 2
            51   49  52 1
            52   50  53 2
            53   51  54 1
            54   52  55 2
            55   54  56 2
            56   54  57 1
            57    5   9 1
            58   11  15 1
            59   12  13 1
            60   44  45 1
            61   51  53 1
            62   55  56 1


entry: C04062
formula: C6H14O12P2
name:
--- 
- D-myo-Inositol 1,3-bisphosphate
- 1D-myo-Inositol 1,3-bisphosphate
- myo-Inositol 1,3-bisphosphate
- Inositol 1,3-bisphosphate

kcf:
ATOM        20
            1   P1b P    19.3809  -20.0098
            2   O2b O    19.3681  -18.6229
            3   O1c O    20.7869  -20.0098
            4   O1c O    17.9940  -20.0033
            5   O3b O    19.3809  -21.4030
            6   C1y C    19.3744  -17.2360
            7   C1y C    18.1665  -16.5267
            8   C1y C    20.5952  -16.5267
            9   C1y C    18.1665  -15.1207
            10  O1a O    16.9650  -17.2169
            11  C1y C    20.5952  -15.1207
            12  O1a O    21.7903  -17.2169
            13  C1y C    19.3744  -14.4241
            14  O2b O    16.9650  -14.4368
            15  O1a O    21.8926  -14.3538
            16  O1a O    19.3681  -13.0372
            17  P1b P    15.5590  -14.4368
            18  O1c O    14.1721  -14.4304
            19  O1c O    15.5462  -13.0436
            20  O3b O    15.5527  -15.8237
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1 #Up
            15   13  16 1 #Down
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   11  13 1


entry: C04063
formula: C6H14O12P2
name:
--- 
- D-myo-Inositol 3,4-bisphosphate
- 1D-myo-Inositol 3,4-bisphosphate
- Inositol 3,4-bisphosphate

kcf:
ATOM        20
            1   P1b P    20.3945  -17.2272
            2   O2b O    19.0081  -17.2144
            3   O1c O    21.8001  -17.2272
            4   O1c O    20.3818  -15.8344
            5   O3b O    20.3945  -18.6136
            6   C1y C    17.8069  -16.5309
            7   C1y C    16.5866  -17.2399
            8   C1y C    17.8069  -15.1253
            9   C1y C    15.3854  -16.5309
            10  O2b O    16.5866  -18.6201
            11  C1y C    16.5866  -14.4288
            12  O1a O    19.1103  -14.3586
            13  C1y C    15.3854  -15.1253
            14  O1a O    14.1779  -17.2209
            15  P1b P    16.5994  -20.0129
            16  O1a O    16.5866  -13.0423
            17  O1a O    14.1844  -14.4288
            18  O1c O    18.0049  -20.0129
            19  O1c O    15.2066  -20.0064
            20  O3b O    16.5931  -21.3994
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   11  16 1 #Down
            16   13  17 1 #Up
            17   15  18 1
            18   15  19 1
            19   15  20 2
            20   11  13 1


entry: C04064
name: --- - D-myo-Inositol 4,5-bisphosphate
formula: C6H14O12P2
kcf:
ATOM        20
            1   P1b P    20.4489  -15.3944
            2   O2b O    19.0972  -15.3881
            3   O1c O    21.8196  -15.3944
            4   O1c O    20.4364  -14.0364
            5   O3b O    20.4427  -16.7463
            6   C1y C    17.7140  -17.0639
            7   C1y C    17.7140  -18.4344
            8   C1y C    16.5242  -16.3850
            9   C1y C    16.5242  -19.1260
            10  O2b O    18.8791  -19.3110
            11  C1y C    15.3530  -17.0639
            12  O1a O    16.5242  -15.0331
            13  C1y C    15.3530  -18.4344
            14  O1a O    16.5180  -20.4715
            15  P1b P    20.2371  -19.3235
            16  O1a O    14.1756  -16.3850
            17  O1a O    14.1756  -19.1073
            18  O1c O    21.6076  -19.3235
            19  O1c O    20.2247  -17.9655
            20  O3b O    20.2308  -20.6754
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   11  16 1 #Up
            16   13  17 1 #Up
            17   15  18 1
            18   15  19 1
            19   15  20 2
            20   11  13 1


entry: C04067
name: --- - Diethyl 2-methyl-3-oxosuccinate - Diethyl oxalpropionate
formula: C9H14O5
kcf:
ATOM        14
            1   C1c C    18.5949  -16.8725
            2   C5a C    17.3851  -17.5675
            3   C7a C    19.8113  -17.5675
            4   C1a C    18.5949  -15.4696
            5   C7a C    16.1687  -16.8725
            6   O5a O    17.3851  -18.9704
            7   O7a O    19.8047  -18.9704
            8   O7a O    21.0210  -16.8660
            9   O7a O    16.1753  -15.4696
            10  O7a O    14.9590  -17.5740
            11  C1b C    18.5885  -19.6653
            12  C1b C    17.3915  -14.7747
            13  C1a C    18.6520  -21.0619
            14  C1a C    17.3280  -13.3781
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1


entry: C04068
name: --- - Flavonol 3-O-D-xylosylglucoside
formula: C26H30O15
kcf:
ATOM        41
            1   C1y C     1.6035    1.1035
            2   C1y C     1.6103    0.3138
            3   C8y C     0.9552    1.4793
            4   O2x O     2.2655    1.4828
            5   C5x C     2.2586   -0.0414
            6   O2a O     0.9621   -0.0276
            7   C8x C     0.9586    2.2241
            8   C8x C     0.3034    1.1069
            9   C8y C     2.9241    1.0966
            10  C8y C     2.9241    0.3379
            11  O5x O     2.2759   -0.7621
            12  C1y C     0.3138   -0.4034
            13  C8y C     0.3138    2.6069
            14  C8x C    -0.3483    1.4828
            15  C8x C     3.5793    1.4724
            16  C8x C     3.5793   -0.0448
            17  O2x O    -0.3414   -0.0276
            18  C1y C     0.3138   -1.1552
            19  C8y C    -0.3414    2.2345
            20  O1a O     0.3241    3.3138
            21  C8y C     4.2310    1.0966
            22  C8x C     4.2310    0.3379
            23  C1y C    -0.9897   -0.4034
            24  C1y C    -0.3414   -1.5310
            25  O1a O     0.9621   -1.5310
            26  O1a O    -0.9862    2.6138
            27  O1a O     4.8793    1.4724
            28  C1y C    -0.9897   -1.1552
            29  C1b C    -1.6345   -0.0276
            30  O1a O    -0.3414   -2.2793
            31  O1a O    -1.6345   -1.5310
            32  O2a O    -2.2103   -0.5138
            33  C1y C    -2.8621   -0.8862
            34  C1y C    -2.8621   -1.6345
            35  O2x O    -3.5103   -0.5138
            36  C1y C    -3.5103   -2.0138
            37  O1a O    -2.2103   -2.0138
            38  C1x C    -4.1655   -0.8862
            39  C1y C    -4.1655   -1.6345
            40  O1a O    -3.5103   -2.7621
            41  O1a O    -4.8103   -2.0138
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11   12   6 1 #Up
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 2
            19   13  20 1
            20   15  21 2
            21   16  22 2
            22   17  23 1
            23   18  24 1
            24   18  25 1 #Down
            25   19  26 1
            26   21  27 1
            27   23  28 1
            28   23  29 1 #Up
            29   24  30 1 #Up
            30   28  31 1 #Down
            31   29  32 1
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1 #Down
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Up
            40   39  41 1 #Down
            41    9  10 2
            42   14  19 1
            43   21  22 1
            44   24  28 1
            45   38  39 1


entry: C04069
name: --- - Flavonol 3-O-D-xylosylglycoside - Flavonol 3-O-[D-xylosyl-(1->2)-beta-D-glycoside]
formula: C26H28O12
kcf:
ATOM        38
            1   C8y C    22.9600  -18.4800
            2   C8y C    22.9600  -19.9500
            3   C8y C    24.2200  -17.7800
            4   O2x O    21.7700  -17.7100
            5   C8y C    21.7700  -20.5800
            6   O2a O    24.1500  -20.5800
            7   C8x C    24.1500  -16.3800
            8   C8x C    25.4100  -18.4100
            9   C8y C    20.5100  -18.4800
            10  C8y C    20.5100  -19.8800
            11  O5x O    21.7700  -21.9100
            12  C1y C    25.4100  -21.2800
            13  C8x C    25.4100  -15.6100
            14  C8x C    26.6000  -17.7100
            15  C8x C    19.3200  -17.7800
            16  C8x C    19.3200  -20.5800
            17  O2x O    26.6000  -20.5800
            18  C1y C    25.4100  -22.6800
            19  C8x C    26.6000  -16.3100
            20  C8x C    18.0600  -18.4800
            21  C8x C    18.0600  -19.8800
            22  C1y C    27.7900  -21.2800
            23  C1y C    26.6000  -23.3800
            24  O1a O    24.1500  -23.3800
            25  C1y C    27.7900  -22.6800
            26  C1b C    29.0500  -20.5800
            27  O1a O    26.6000  -24.7800
            28  O1a O    29.0500  -23.3800
            29  O2a O    30.1000  -21.4900
            30  C1y C    31.2900  -22.1900
            31  C1y C    31.2900  -23.5900
            32  O2x O    32.5500  -21.4900
            33  C1y C    32.5500  -24.2900
            34  O1a O    30.1000  -24.2900
            35  C1x C    33.7400  -22.1900
            36  C1y C    33.7400  -23.5900
            37  O1a O    32.5500  -25.6900
            38  O1a O    34.9300  -24.2900
BOND        42
            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    5  11 2
            11   12   6 1 #Down
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1 #Down
            27   25  28 1 #Up
            28   26  29 1
            29   30  29 1 #Down
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   33  36 1
            36   33  37 1 #Down
            37   36  38 1 #Up
            38    9  10 2
            39   14  19 1
            40   20  21 1
            41   23  25 1
            42   35  36 1


entry: C04070
name: --- - Gibberellin 2-O-beta-D-glucoside
formula: C25H34O11
kcf:
ATOM        36
            1   C1z C    19.5276  -14.9894
            2   C1y C    19.5276  -16.2989
            3   C1y C    21.7953  -14.9894
            4   O7x O    19.5215  -13.6978
            5   C1x C    18.3908  -14.3466
            6   C1y C    20.6585  -16.9596
            7   C1z C    18.3908  -16.9596
            8   C1z C    21.7953  -16.2989
            9   C1x C    22.9263  -14.3228
            10  C7x C    17.9503  -15.6084
            11  C1x C    17.2717  -14.9894
            12  C6a C    20.6585  -18.6976
            13  C1y C    17.2717  -16.2989
            14  C1a C    18.3908  -18.2571
            15  C1x C    22.9382  -16.9596
            16  C1x C    21.7893  -17.9892
            17  C1x C    24.0750  -14.9834
            18  O7x O    19.0336  -15.5668
            19  O6a O    19.5395  -19.3463
            20  O6a O    21.7834  -19.3463
            21  O2a O    16.1408  -16.9417
            22  C1z C    24.0809  -16.3047
            23  C2y C    24.0750  -17.9892
            24  C1y C    15.0217  -17.5905
            25  O1a O    25.3725  -16.2989
            26  C2a C    24.9916  -18.9058
            27  O2x O    13.8910  -16.9417
            28  C1y C    15.0217  -18.8880
            29  C1y C    12.7661  -17.5905
            30  C1y C    13.8910  -19.5308
            31  O1a O    16.1408  -19.5308
            32  C1y C    12.7661  -18.8880
            33  C1b C    11.6589  -16.9417
            34  O1a O    13.8910  -20.8225
            35  O1a O    11.6589  -19.5308
            36  O1a O    10.6709  -17.7809
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1 #Up
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   10  18 2
            18   12  19 1
            19   12  20 2
            20   13  21 1 #Up
            21   15  22 1
            22   16  23 1
            23   24  21 1 #Up
            24   22  25 1 #Down
            25   23  26 2
            26   24  27 1
            27   24  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    6   8 1
            37    7  10 1 #Down
            38   11  13 1
            39   17  22 1
            40   22  23 1 #Up
            41   30  32 1


entry: C04071
name: --- - Guanidinoethyl methyl phosphate
formula: C4H12N3O4P
kcf:
ATOM        12
            1   P1b P     5.7180  -10.1879
            2   O2b O     6.5387  -10.1914
            3   O2b O     4.8939  -10.1879
            4   O1c O     5.7214  -11.0121
            5   O3b O     5.7214   -9.3638
            6   C1b C     7.2525   -9.7776
            7   C1b C     7.9697  -10.1879
            8   N1b N     8.6870   -9.7707
            9   C2c C     9.4077  -10.1879
            10  N1a N    10.1249   -9.7707
            11  N2a N     9.4077  -11.0155
            12  C1a C     4.4814  -10.9024
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    3  12 1


entry: C04072
name: --- - Heparin-glucosamine 3-O-sulfate
formula: (C12H19NO23S4)n
kcf:
ATOM        42
            1   C1y C     0.8552    0.9724
            2   C1y C     1.5517    0.5759
            3   C1y C     0.8552    1.7724
            4   O2a O    -0.4379    0.2552
            5   C1y C     2.2379    0.9724
            6   O2a O     1.5517   -0.2207
            7   O2x O     1.5517    2.1690
            8   C1b C     0.1655    2.1690
            9   C1y C    -1.4414   -0.7655
            10  C1y C     2.2379    1.7724
            11  N1b N     2.9276    0.5759
            12  S4a S     1.5483   -1.0172
            13  O2a O    -0.6310    2.1724
            14  C1y C    -1.4414   -1.5621
            15  O2x O    -2.1276   -0.3655
            16  O1a O     2.9276    2.1655
            17  S4a S     3.7207    0.5793
            18  O1d O     2.3103   -1.0035
            19  O3c O     0.7483   -1.0172
            20  O3c O     1.5448   -1.8103
            21  S4a S    -1.4276    2.1724
            22  C1y C    -2.1276   -1.9621
            23  O2a O    -0.7517   -1.9621
            24  C1y C    -2.8207   -0.7655
            25  Z   *     4.0793    2.1690
            26  O1d O     3.7172   -0.2172
            27  O3c O     3.7172    1.3759
            28  O3c O     4.5172    0.5793
            29  O1d O    -1.4310    1.3759
            30  O3c O    -2.2241    2.1759
            31  O3c O    -1.4310    2.9724
            32  C1y C    -2.8207   -1.5621
            33  O1a O    -2.1138   -2.9000
            34  S4a S     0.0448   -1.9586
            35  C6a C    -3.5138   -0.3655
            36  O1a O    -3.5138   -1.9621
            37  O1d O     0.0966   -2.6103
            38  O3c O     0.0379   -1.1586
            39  O3c O     0.8448   -1.9586
            40  O6a O    -4.2034   -0.7655
            41  O6a O    -3.5138    0.4310
            42  Z   *    -4.6241   -1.9586
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1
            15   10  16 1 #Down
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   12  20 2
            20   13  21 1
            21   14  22 1
            22   14  23 1 #Down
            23   15  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   17  28 2
            28   21  29 1
            29   21  30 2
            30   21  31 2
            31   22  32 1
            32   22  33 1 #Up
            33   23  34 1
            34   24  35 1 #Down
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   34  39 2
            39   35  40 1
            40   35  41 2
            41   36  42 1
            42    7  10 1
            43   24  32 1


entry: C04074
name: --- - Isoflavone 7-O-beta-D-glucoside
formula: C21H20O8
comment: generic compound
kcf:
ATOM        29
            1   C8y C    19.7762  -16.8763
            2   C8y C    19.7762  -15.4668
            3   C8x C    18.5588  -17.5876
            4   O2x O    21.0128  -17.5813
            5   C8y C    20.9999  -14.7492
            6   C8x C    18.5588  -14.7685
            7   C8y C    17.3479  -16.8763
            8   C8x C    22.2430  -16.8828
            9   C8y C    22.2302  -15.4540
            10  O5x O    20.9936  -13.3588
            11  C8x C    17.3479  -15.4668
            12  O2a O    16.1370  -17.5685
            13  C8y C    23.4346  -14.7557
            14  C1y C    14.9259  -18.2604
            15  C8x C    24.6457  -15.4476
            16  C8x C    23.4283  -13.3716
            17  O2x O    13.7086  -17.5685
            18  C1y C    14.9259  -19.6571
            19  C8x C    25.8566  -14.7492
            20  C8x C    24.6264  -12.6605
            21  C1y C    12.5040  -18.2604
            22  C1y C    13.7086  -20.3556
            23  O1a O    16.1370  -20.3556
            24  C8x C    25.8438  -13.3525
            25  C1y C    12.5040  -19.6636
            26  C1b C    11.3123  -17.5685
            27  O1a O    13.7086  -21.7458
            28  O1a O    11.3123  -20.3556
            29  O1a O    10.2422  -18.4653
BOND        32
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   14  12 1 #Up
            14   13  15 2
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   19  24 2
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1 #Up
            27   25  28 1 #Down
            28   26  29 1
            29    7  11 2
            30    8   9 2
            31   20  24 1
            32   22  25 1


entry: C04075
name: --- - L-2-Amino-4-chloropent-4-enoate - 2-Amino-4-chloro-4-pentenoic acid
formula: C5H8ClNO2
kcf:
ATOM        9
            1   C1c C    18.6005  -16.8555
            2   C1b C    17.3844  -17.5568
            3   C6a C    19.8098  -17.5568
            4   N1a N    18.6005  -15.4531
            5   C2c C    16.1751  -16.8555
            6   O6a O    19.8035  -18.9529
            7   O6a O    21.0193  -16.8492
            8   C2a C    14.9656  -17.5568
            9   X   Cl   16.1751  -15.4531
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2
            8     5   9 1


entry: C04076
name: --- - L-2-Aminoadipate 6-semialdehyde - 2-Aminoadipate 6-semialdehyde
formula: C6H11NO3
kcf:
ATOM        10
            1   C1c C    19.2001  -17.5717
            2   C1b C    17.9900  -16.8700
            3   C6a C    20.4165  -16.8700
            4   N1a N    19.2001  -18.9682
            5   C1b C    16.7799  -17.5717
            6   O6a O    21.6266  -17.5717
            7   O6a O    20.4102  -15.4669
            8   C1b C    15.5635  -16.8700
            9   C4a C    14.3534  -17.5717
            10  O4a O    14.3599  -18.9682
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 2


entry: C04078
name: --- - Methylmethionine sulfonium salt - Methylmethionine sulfonium chloride - Vitamin U
formula: C6H14NO2S. Cl
kcf:
ATOM        11
            1   C1c C    27.0720  -19.4248
            2   C1b C    25.9524  -18.7835
            3   C6a C    28.1856  -18.7835
            4   N1a N    27.0720  -20.7135
            5   C1b C    24.8445  -19.4248
            6   O6a O    29.3051  -19.4248
            7   O6a O    28.1856  -17.4949
            8   S0  S    23.3927  -18.6844 #+
            9   C1a C    22.1041  -19.4015
            10  C1a C    23.3927  -16.9118
            11  X   Cl   23.8476  -21.1624 #-
BOND        9
            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     8   9 1
            9     8  10 1


entry: C04079
name: --- - N-((R)-Pantothenoyl)-L-cysteine - D-Pantothenoyl-L-cysteine - N-Pantothenoylcysteine
formula: C12H22N2O6S
kcf:
ATOM        21
            1   C1c C    21.0221  -14.9813
            2   N1b N    21.0798  -16.4185
            3   C6a C    22.3375  -14.5192
            4   C1b C    19.8735  -14.2048
            5   C5a C    19.8671  -17.1180
            6   O6a O    23.4732  -15.3277
            7   O6a O    22.3375  -13.1462
            8   S1a S    18.7763  -15.0133
            9   C1b C    18.6608  -16.4249
            10  O5a O    19.8606  -18.5167
            11  C1b C    17.4481  -17.1180
            12  N1b N    16.2418  -16.4249
            13  C5a C    15.0354  -17.1180
            14  C1c C    15.0354  -18.5167
            15  O5a O    13.8228  -16.4249
            16  C1d C    13.8228  -19.2160
            17  O1a O    16.2418  -19.2160
            18  C1b C    13.7719  -20.6150
            19  C1a C    12.6101  -18.5296
            20  C1a C    12.5330  -19.9989
            21  O1a O    14.9848  -21.2951
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1 #Down
            17   16  18 1
            18   16  19 1
            19   16  20 1
            20   18  21 1


entry: C04080
name: --- - N-(Long-chain-acyl)ethanolamine
formula: C3H6NO2R
kcf:
ATOM        7
            1   N1b N    17.3504  -18.2260
            2   C5a C    16.0508  -17.5536
            3   C1b C    18.7585  -17.5289
            4   O5a O    14.8912  -18.2320
            5   R   R    16.0508  -16.2151
            6   C1b C    19.9242  -18.1950
            7   O1a O    21.0838  -17.5289
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     6   7 1


entry: C04081
name: --- - N-Hydroxy-4-acetylaminobiphenyl
formula: C14H13NO2
kcf:
ATOM        17
            1   C8y C    19.2615  -17.7636
            2   C8y C    20.6227  -17.7697
            3   C8x C    18.5747  -18.9501
            4   C8x C    18.5933  -16.5709
            5   C8x C    21.2971  -18.9501
            6   C8x C    21.3035  -16.6021
            7   C8x C    17.2196  -18.9501
            8   C8x C    17.2134  -16.5771
            9   C8x C    22.6522  -18.9626
            10  C8x C    22.6585  -16.6021
            11  C8y C    16.5266  -17.7697
            12  C8x C    23.3329  -17.7822
            13  N1c N    14.7469  -17.7511
            14  C5a C    14.0600  -16.5771
            15  O1b O    13.8976  -19.1311
            16  C1a C    14.7407  -15.3970
            17  O5a O    12.7049  -16.5834
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17    8  11 2
            18   10  12 2


entry: C04083
formula: C10H13N5
name:
--- 
- N6-(delta2-Isopentenyl)-adenine
- N6-(3-Methylbut-2-enyl)adenine
- 6-(gamma,gamma-Dimethylallylamino)purine
- N6-Dimethylallyladenine

kcf:
ATOM        15
            1   C8y C    19.9676  -18.2870
            2   C8y C    19.9676  -19.6963
            3   C8y C    18.7504  -17.5887
            4   N5x N    21.3127  -17.8514
            5   N4x N    21.3064  -20.1191
            6   N5x N    18.7504  -20.4074
            7   N5x N    17.5397  -18.2870
            8   N1b N    18.7441  -16.1923
            9   C8x C    22.1264  -18.9980
            10  C8x C    17.5397  -19.6963
            11  C1b C    17.5397  -15.5005
            12  C2b C    16.3291  -16.1923
            13  C2c C    15.1248  -15.5005
            14  C1a C    13.9204  -16.1923
            15  C1a C    15.1248  -14.1039
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 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15    5   9 1
            16    7  10 1


entry: C04084
name: --- - Pregna-4,9(11)-diene-3,20-dione
formula: C21H28O2
kcf:
ATOM        23
            1   C2y C    17.9927  -17.9414
            2   C1y C    19.1797  -18.6179
            3   C1z C    16.8242  -18.6302
            4   C2x C    17.9804  -16.5699
            5   C1y C    20.3605  -17.9291
            6   C1x C    19.1551  -20.0261
            7   C2y C    16.8242  -19.9832
            8   C1x C    15.6496  -17.9598
            9   C1a C    16.7443  -17.2894
            10  C1x C    19.1674  -15.8811
            11  C1z C    20.3666  -16.5576
            12  C1x C    22.7344  -17.9352
            13  C1x C    18.0050  -20.6596
            14  C2x C    15.6496  -20.6657
            15  C1x C    14.4933  -18.6302
            16  C1y C    21.5535  -15.8749
            17  C1a C    20.3236  -15.1001
            18  C1x C    22.7404  -16.5638
            19  C5x C    14.4933  -19.9832
            20  C5a C    21.5597  -14.5342
            21  O5x O    13.3310  -20.6473
            22  C1a C    22.7221  -13.8763
            23  O5a O    20.4035  -13.8640
BOND        26
            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     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 2
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 1


entry: C04087
name: --- - Protein Ntau-methyl-L-histidine
formula: C8H10N4O2R2
kcf:
ATOM        16
            1   C1c C    -0.3379   -0.3966
            2   C1b C     0.3759   -0.8069
            3   C5a C    -1.0552   -0.8069
            4   N1b N    -0.3379    0.4276
            5   C8y C     1.0897   -0.3931
            6   N1b N    -1.7690   -0.3966
            7   O5a O    -1.0552   -1.6345
            8   C5a C    -1.0552    0.8414
            9   C8x C     1.1103    0.4345
            10  N5x N     1.8724   -0.6690
            11  R   R    -2.4828   -0.8069
            12  O5a O    -1.7690    0.4276
            13  R   R    -1.0552    1.6655
            14  N4y N     1.9069    0.6724
            15  C8x C     2.3759   -0.0103
            16  C1a C     2.1828    1.4483
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   14  16 1
            16   14  15 1


entry: C04088
name: --- - Stearoyl-[acyl-carrier protein]
formula: C18H35OSR
kcf:
ATOM        21
            1   C1b C    -1.0084  -12.4334
            2   C1b C    -0.2980  -12.8458
            3   C1a C    -1.7228  -12.8458
            4   C1b C     0.4206  -12.4334
            5   C1b C     1.1351  -12.8458
            6   C1b C     1.8495  -12.4334
            7   C1b C     2.5641  -12.8458
            8   C1b C     3.2785  -12.4334
            9   C1b C     3.9929  -12.8458
            10  C1b C     4.7075  -12.4334
            11  C1b C     5.4219  -12.8458
            12  C1b C     6.1364  -12.4334
            13  C1b C     6.8508  -12.8458
            14  C1b C     7.5654  -12.4334
            15  C1b C     8.2798  -12.8458
            16  C1b C     8.9942  -12.4334
            17  C1b C     9.7088  -12.8458
            18  C5a C    10.4274  -12.4334
            19  S2a S    11.1377  -12.8458
            20  O5a O    10.4274  -11.6083
            21  R   R    11.9646  -12.8334
BOND        20
            1    10  11 1
            2     5   6 1
            3    11  12 1
            4     1   2 1
            5    12  13 1
            6     6   7 1
            7    13  14 1
            8     2   4 1
            9    14  15 1
            10    7   8 1
            11   15  16 1
            12   16  17 1
            13    8   9 1
            14   17  18 1
            15    4   5 1
            16   18  19 1
            17    9  10 1
            18   18  20 2
            19    1   3 1
            20   19  21 1


entry: C04089
formula: C15H22N2O16P2
name:
--- 
- UDP-4-dehydro-6-deoxy-D-glucose
- UDP-4-keto-6-deoxy-D-glucose
- UDP-4-oxo-6-deoxy-D-glucose

kcf:
ATOM        35
            1   C1y C    24.2027  -18.8412
            2   N4y N    24.9167  -17.1819
            3   O2x O    23.1610  -18.1080
            4   C1y C    23.7977  -20.0629
            5   C8y C    26.0099  -16.5260
            6   C8x C    23.7848  -16.5260
            7   C1y C    22.1255  -18.8412
            8   C1y C    22.5308  -20.0629
            9   O1a O    24.4344  -21.1756
            10  N4x N    26.0099  -15.2397
            11  O5x O    27.1225  -17.1756
            12  C8x C    23.7848  -15.2397
            13  C1b C    21.3346  -17.6642
            14  O1a O    21.8620  -21.1756
            15  C8y C    24.9101  -14.5967
            16  O2b O    19.9842  -16.9505
            17  O5x O    24.9101  -13.3169
            18  P1b P    18.4664  -16.9505
            19  O2c O    16.9487  -16.9505
            20  O1c O    18.4536  -15.4262
            21  O3b O    18.4536  -18.4682
            22  P1b P    15.4116  -16.9505
            23  O2b O    13.8939  -16.9505
            24  O1c O    15.4053  -15.4262
            25  O3b O    15.4053  -18.4682
            26  C1y C    12.6722  -17.6707
            27  C1y C    12.6722  -19.0918
            28  O2x O    11.4439  -16.9568
            29  C1y C    11.4439  -19.7994
            30  O1a O    13.8939  -19.7994
            31  C1y C    10.2091  -17.6707
            32  C5x C    10.2091  -19.0918
            33  O1a O    11.4310  -21.2205
            34  C1a C     8.9808  -16.9568
            35  O5x O     8.9808  -19.7929
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 2
            35    7   8 1
            36   12  15 1
            37   31  32 1


entry: C04091
name: --- - cis-1,2-Dihydrobenzene-1,2-diol - cis-Benzeneglycol - cis-Cyclohexa-3,5-diene-1,2-diol
formula: C6H8O2
kcf:
ATOM        8
            1   C1y C    18.5975  -16.5166
            2   C1y C    18.5975  -17.9234
            3   C2x C    17.3825  -15.8195
            4   O1a O    19.7998  -15.8195
            5   C2x C    17.3825  -18.6333
            6   O1a O    19.8061  -18.6140
            7   C2x C    16.1739  -16.5166
            8   C2x C    16.1739  -17.9234
BOND        8
            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 2
            7     5   8 2
            8     7   8 1


entry: C04092
name: --- - delta1-Piperideine-2-carboxylate
formula: C6H9NO2
kcf:
ATOM        9
            1   C2y C    18.0553  -17.2400
            2   C1x C    18.0553  -15.8319
            3   N2x N    16.8328  -17.9505
            4   C6a C    19.2649  -17.9312
            5   C1x C    16.8328  -15.1342
            6   C1x C    15.6294  -17.2400
            7   O6a O    19.2586  -19.3265
            8   O6a O    20.4618  -17.2337
            9   C1x C    15.6294  -15.8319
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 1


entry: C04093
name: --- - poly-cis-Polyprenyl diphosphate
formula: C5H12O7P2(C5H8)n
kcf:
ATOM        19
            1   O2b O     1.2172   -0.6207
            2   P1b P     2.0103   -0.6207
            3   C1b C     0.1069   -0.1897
            4   O2c O     2.8000   -0.6241
            5   O1c O     2.0069    0.1724
            6   O3b O     2.0103   -1.4103
            7   C2b C    -0.6448   -0.6241
            8   P1b P     3.5897   -0.6207
            9   C2c C    -1.3931   -0.1931
            10  O1c O     4.3759   -0.6207
            11  O1c O     3.5862    0.1724
            12  O3b O     3.5897   -1.4103
            13  C1b C    -1.4000    0.6759
            14  C1a C    -2.1483   -0.6276
            15  C1b C    -2.2069    1.1069
            16  C2b C    -2.9586    0.6724
            17  C2c C    -3.7138    1.1035
            18  C1a C    -4.4655    0.6690
            19  C1a C    -3.7172    1.9724
BOND        18
            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     4   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1


entry: C04096
name: --- - (S)-2-Hydroxymonocarboxylic acid
formula: C2H3O3R
kcf:
ATOM        6
            1   C6a C    18.5953  -17.5678
            2   C1c C    17.3847  -16.8722
            3   O6a O    18.5953  -18.9717
            4   O6a O    19.8061  -16.8657
            5   O1a O    17.3847  -15.4683
            6   R   R    16.1739  -17.5678
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Down
            5     2   6 1


entry: C04100
name: --- - 1-Linoleoylglycerophosphocholine - 1-Linoleoyl-sn-glycero-3-phosphocholine
formula: C26H51NO7P
kcf:
ATOM        35
            1   C1b C    -4.2172   -0.3793
            2   C1c C    -4.2103    0.4828
            3   O2b O    -3.6690   -0.7069
            4   C1b C    -3.6276    0.8069
            5   O1a O    -4.7310    0.8000
            6   P1b P    -3.0552   -0.7034
            7   O7a O    -3.0517    0.4655
            8   O2b O    -2.4448   -0.7034
            9   O1c O    -3.0552   -0.0897
            10  O3b O    -3.0517   -1.3655
            11  C7a C    -2.4690    0.7897
            12  C1b C    -2.1379   -1.2310
            13  C1b C    -1.8966    0.4483
            14  O7a O    -2.4586    1.4586
            15  C1b C    -1.5276   -1.2310
            16  C1b C    -1.3103    0.7724
            17  N1d N    -1.2241   -1.7621 #+
            18  C1b C    -0.7379    0.4276
            19  C1a C    -0.6138   -1.7621
            20  C1a C    -1.5276   -2.2897
            21  C1a C    -0.8172   -2.3621
            22  C1b C    -0.1517    0.7552
            23  C1b C     0.4207    0.4103
            24  C1b C     1.0035    0.7345
            25  C1b C     1.5793    0.3931
            26  C2b C     2.1621    0.7172
            27  C2b C     2.8276    0.7207
            28  C1b C     3.4069    0.3862
            29  C2b C     3.9862    0.7172
            30  C2b C     4.6517    0.7207
            31  C1b C     5.2310    0.3862
            32  C1b C     5.8103    0.7172
            33  C1b C     6.3862    0.3828
            34  C1b C     6.9655    0.7172
            35  C1a C     7.5448    0.3828
BOND        34
            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     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1


entry: C04101
name: --- - 1-O,6-O-Digalloyl-beta-D-glucose
formula: C20H20O14
kcf:
ATOM        34
            1   C1y C    19.7156  -16.7574
            2   O2x O    18.4964  -16.0580
            3   C1y C    19.7156  -18.1499
            4   O7a O    20.9346  -16.0645
            5   C1y C    17.2900  -16.7574
            6   C1y C    18.4964  -18.8557
            7   O1a O    20.9283  -18.8557
            8   C7a C    22.1410  -15.3650
            9   C1y C    17.2900  -18.1499
            10  C1b C    16.0965  -16.0580
            11  O1a O    18.4964  -20.2481
            12  C8y C    23.3473  -16.0645
            13  O7a O    22.1475  -13.9662
            14  O1a O    16.0965  -18.8557
            15  O7a O    15.0250  -16.9627
            16  C8x C    23.3473  -17.4761
            17  C8x C    24.5728  -15.3715
            18  C7a C    13.8121  -16.2697
            19  C8y C    24.5728  -18.1884
            20  C8y C    25.7792  -16.0645
            21  C8y C    12.6060  -16.9755
            22  O7a O    13.8058  -14.8773
            23  C8y C    25.7727  -17.4312
            24  O1a O    24.5728  -19.5872
            25  O1a O    26.9856  -15.3715
            26  C8x C    12.6060  -18.3873
            27  C8x C    11.3802  -16.2762
            28  O1a O    26.9919  -18.1690
            29  C8y C    11.3802  -19.0995
            30  C8y C    10.1741  -16.9755
            31  C8y C    10.1804  -18.3360
            32  O1a O    11.4439  -20.4219
            33  O1a O     8.9612  -16.2762
            34  O1a O     8.9612  -19.0738
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 2
            16   12  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 2
            22   19  23 2
            23   19  24 1
            24   20  25 1
            25   21  26 2
            26   21  27 1
            27   23  28 1
            28   26  29 1
            29   27  30 2
            30   29  31 2
            31   29  32 1
            32   30  33 1
            33   31  34 1
            34    6   9 1
            35   20  23 1
            36   30  31 1


entry: C04102
name: --- - 1-Palmitoylglycerophosphocholine - 1-Palmitoyl-sn-glycero-3-phosphocholine
formula: C24H51NO7P
kcf:
ATOM        33
            1   P1b P    -0.2034   -2.0828
            2   O2b O    -1.0000   -2.0828
            3   O2b O     0.6000   -2.0828
            4   O1c O    -0.2034   -1.2793
            5   O3b O    -0.2069   -2.8862
            6   C1b C    -1.0035   -1.2793
            7   C1b C     1.0000   -2.7793
            8   C1c C    -1.7207   -0.8931
            9   C1b C     1.8035   -2.7793
            10  C1b C    -1.7035   -0.0759
            11  O1a O    -2.3931   -1.2828
            12  N1d N     2.2034   -3.4724 #+
            13  O7a O    -1.0138    0.3241
            14  C1a C     3.3586   -3.4655
            15  C1a C     1.7172   -4.3655
            16  C1a C     2.8138   -4.3621
            17  C7a C    -1.0138    1.1310
            18  C1b C    -0.3207    1.5310
            19  O7a O    -1.7103    1.5310
            20  C1b C     0.3759    1.1310
            21  C1b C     1.0724    1.5310
            22  C1b C     1.7655    1.1310
            23  C1b C     2.4621    1.5310
            24  C1b C     2.4621    2.3345
            25  C1b C     1.7655    2.7345
            26  C1b C     1.0724    2.3345
            27  C1b C     0.3759    2.7345
            28  C1b C    -0.3207    2.3345
            29  C1b C    -1.0138    2.7345
            30  C1b C    -1.7103    2.3345
            31  C1b C    -2.4069    2.7345
            32  C1b C    -3.0966    2.3345
            33  C1a C    -3.7931    2.7345
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1


entry: C04103
name: --- - 13-beta-D-Glucosyloxydocosanoate
formula: C28H54O8
kcf:
ATOM        36
            1   C1y C    -3.1069    0.3379
            2   O2x O    -3.7621    0.7138
            3   O2a O    -2.4552    0.7138
            4   C1y C    -3.1069   -0.4138
            5   C1y C    -4.4103    0.3379
            6   C1c C    -1.8035    0.3345
            7   C1y C    -3.7621   -0.7862
            8   O1a O    -2.4552   -0.7862
            9   C1y C    -4.4103   -0.4138
            10  C1b C    -5.0517    0.7138
            11  C1b C    -1.1552    0.7103
            12  C1b C    -1.8069   -0.4138
            13  O1a O    -3.7621   -1.5345
            14  O1a O    -5.0517   -0.7862
            15  O1a O    -5.6276    0.2276
            16  C1b C    -0.5069    0.3345
            17  C1b C    -1.1552   -0.7897
            18  C1b C     0.1448    0.7103
            19  C1b C    -0.5069   -0.4138
            20  C1b C     0.7931    0.3345
            21  C1b C     0.1414   -0.7897
            22  C1b C     1.4414    0.7103
            23  C1b C     0.7931   -0.4138
            24  C1b C     2.0931    0.3345
            25  C1b C     1.4414   -0.7897
            26  C1b C     2.7414    0.7103
            27  C1b C     2.0931   -0.4138
            28  C1b C     3.3931    0.3345
            29  C1b C     2.7414   -0.7897
            30  C1b C     4.0414    0.7103
            31  C1a C     3.3897   -0.4138
            32  C1b C     4.6897    0.3345
            33  C1b C     5.3414    0.7103
            34  C6a C     5.9897    0.3345
            35  O6a O     6.6379    0.7138
            36  O6a O     5.9862   -0.4138
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
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36    7   9 1


entry: C04104
name: --- - 2,3-Dihydroxy-3-methylpentanoate - 2,3-Dihydroxy-3-methylvalerate
formula: C6H12O4
kcf:
ATOM        10
            1   C1d C    17.4128  -17.4802
            2   C1c C    18.6059  -16.7884
            3   C1b C    16.2135  -16.7884
            4   C1a C    17.4128  -18.8573
            5   O1a O    17.4066  -16.0904
            6   C6a C    19.7990  -17.4802
            7   O1a O    18.6059  -15.4114
            8   C1a C    15.0204  -17.4802
            9   O6a O    19.8306  -19.0349
            10  O6a O    20.9920  -16.7884
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     6   9 1
            9     6  10 2


entry: C04105
formula: C6H6O4
name:
--- 
- 2,5-Dihydro-5-oxofuran-2-acetate
- 2-Oxo-2,5-dihydrofuran-5-acetate
- Muconolactone
- 5-Oxo-2,5-dihydrofuran-2-acetate
- 4-Carboxymethyl-4-hydroxyisocrotonolactone

kcf:
ATOM        10
            1   C1y C    17.9900  -17.5622
            2   O7x O    16.8551  -18.2107
            3   C2x C    17.9900  -16.2530
            4   C1b C    19.1190  -18.2107
            5   C7x C    15.7321  -17.5622
            6   C2x C    15.7321  -16.2530
            7   C6a C    20.2538  -17.5622
            8   O7x O    14.6033  -18.2107
            9   O6a O    21.3767  -18.2166
            10  O6a O    20.2479  -16.2530
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 2
            10    5   6 1


entry: C04106
formula: C5H8O4
name:
--- 
- 2-(Hydroxymethyl)-4-oxobutanoate
- alpha-Hydroxymethyl succinate semialdehyde
- 2-Hydroxymethyl succinate semialdehyde

kcf:
ATOM        9
            1   C1c C    18.0570  -17.2280
            2   C1b C    16.8170  -16.5156
            3   C6a C    19.2971  -16.5156
            4   C1b C    18.0570  -18.6661
            5   C4a C    15.5702  -17.2280
            6   O6a O    20.5373  -17.2347
            7   O6a O    19.2971  -15.0777
            8   O1a O    16.8170  -19.3850
            9   O4a O    15.5702  -18.3890
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     4   8 1
            8     5   9 2


entry: C04108
name: --- - 20-Hydroxy-3-oxopregn-4-en-21-al
formula: C21H30O3
kcf:
ATOM        24
            1   C1y C    20.2877  -18.7415
            2   C1y C    19.1001  -19.4308
            3   C1z C    20.2938  -17.3693
            4   C1x C    22.6939  -18.7415
            5   C1y C    17.9185  -18.7538
            6   C1x C    19.1124  -20.7970
            7   C1y C    21.4816  -16.6800
            8   C1x C    19.0938  -16.6924
            9   C1a C    20.2508  -15.9254
            10  C1x C    22.6693  -17.3753
            11  C1z C    16.7492  -19.4432
            12  C1x C    17.9062  -17.3816
            13  C1x C    17.9308  -21.4739
            14  C1c C    21.4570  -15.2524
            15  C2y C    16.7492  -20.7970
            16  C1x C    15.5738  -18.7723
            17  C1a C    16.7123  -18.1570
            18  C4a C    20.2877  -14.2922
            19  O1a O    22.6630  -14.6738
            20  C2x C    15.5738  -21.4799
            21  C1x C    14.4169  -19.4432
            22  O4a O    20.2938  -12.9507
            23  C5x C    14.4169  -20.7970
            24  O5x O    13.2539  -21.4553
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1
            19   15  20 2
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   23  24 2
            24    7  10 1
            25    8  12 1
            26   13  15 1
            27   21  23 1


entry: C04109
name: --- - 3,3',4',5,7,8-Hexahydroxyflavone
formula: C15H10O8
kcf:
ATOM        23
            1   C8y C    16.1027  -16.8504
            2   C8y C    16.1027  -15.4488
            3   O2x O    17.3316  -17.5609
            4   C8y C    14.8803  -17.5672
            5   C8y C    17.3188  -14.7318
            6   C8y C    14.8803  -14.7511
            7   C8y C    18.5605  -16.8568
            8   C8y C    13.6769  -16.8504
            9   O1a O    14.9438  -18.9561
            10  C8y C    18.5540  -15.4360
            11  O5x O    17.3123  -13.4066
            12  C8x C    13.6769  -15.4488
            13  O1a O    14.9438  -13.4259
            14  C8y C    19.7701  -17.5544
            15  O1a O    12.4673  -17.5416
            16  O1a O    19.7508  -14.7383
            17  C8x C    19.7701  -18.9498
            18  C8x C    20.9669  -16.8632
            19  C8y C    20.9734  -19.6538
            20  C8x C    22.1766  -17.5481
            21  C8y C    22.1766  -18.9433
            22  O1a O    20.9734  -21.0425
            23  O1a O    23.3864  -19.6345
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   14  17 1
            17   14  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   21  23 1
            23    7  10 2
            24    8  12 2
            25   20  21 2


entry: C04110
name: --- - 3,5-Dihydroxy-1,4-naphthoquinone
formula: C10H6O4
kcf:
ATOM        14
            1   C8y C    17.4294  -17.9015
            2   C8y C    17.4294  -16.4993
            3   C5x C    18.6531  -18.6027
            4   C8y C    16.2121  -18.6090
            5   C5x C    18.6404  -15.7855
            6   C8x C    16.2121  -15.8047
            7   C2y C    19.8769  -17.9079
            8   O5x O    18.6531  -19.9921
            9   C8x C    15.0138  -17.9015
            10  O1a O    16.2058  -19.9983
            11  C2x C    19.8704  -16.4930
            12  O5x O    18.6341  -14.4024
            13  C8x C    15.0138  -16.4993
            14  O1a O    21.0814  -18.6027
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 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    7  11 2
            15    9  13 1


entry: C04111
name: --- - 3-(Phosphoacetylamido)-L-alanine
formula: C5H11N2O7P
kcf:
ATOM        15
            1   P1b P    14.8195  -18.8395
            2   O2b O    14.8132  -17.4774
            3   O1c O    16.2878  -18.8395
            4   O1c O    13.4575  -18.8332
            5   O3b O    14.8132  -20.1954
            6   C1b C    14.8707  -16.1902
            7   C5a C    16.0954  -15.5966
            8   N1b N    17.2201  -16.3589
            9   O5a O    16.1191  -14.2407
            10  C1b C    18.9884  -15.7091
            11  C1c C    20.1318  -16.4776
            12  C6a C    21.4313  -16.0340
            13  N1a N    20.1129  -17.8148
            14  O6a O    22.5374  -16.8213
            15  O6a O    21.4313  -14.6781
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   12  15 2


entry: C04112
name: --- - 3-Methyl-cis,cis-hexadienedioate - 3-Methyl-cis,cis-muconate
formula: C7H8O4
kcf:
ATOM        11
            1   C2c C     0.0655   -0.3345
            2   C2b C     0.0655    0.4862
            3   C2b C     0.7759   -0.7448
            4   C1a C    -0.6483   -0.7483
            5   C2b C    -0.6483    0.8931
            6   C6a C     1.4897   -0.3310
            7   C6a C    -1.3586    0.4828
            8   O6a O     2.2034   -0.7379
            9   O6a O     1.4897    0.4931
            10  O6a O    -2.0724    0.8897
            11  O6a O    -1.3586   -0.3448
BOND        10
            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   8 1
            8     6   9 2
            9     7  10 1
            10    7  11 2


entry: C04114
name: --- - 4-(Trimethylammonio)but-2-enoate
formula: C7H14NO2
kcf:
ATOM        10
            1   N1d N    -1.2034   -0.0483 #+
            2   C1b C    -0.3379   -0.4621
            3   C1a C    -1.8517   -0.4172
            4   C1a C    -1.2103    0.9241
            5   C1a C    -2.0931    0.4655
            6   C2b C     0.3069   -0.0931
            7   C2b C     0.9517   -0.4621
            8   C6a C     1.6000   -0.0931
            9   O6a O     2.2414   -0.4655
            10  O6a O     1.5966    0.6517
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 2
            7     7   8 1
            8     8   9 1
            9     8  10 2


entry: C04115
name: --- - 4-Carboxy-4-hydroxy-2-oxoadipate - 4-Hydroxy-4-carboxymethyl-2-oxoglutarate
formula: C7H8O8
kcf:
ATOM        15
            1   C1d C    -0.1172   -0.2379
            2   C1b C    -0.1172    0.5241
            3   C1b C    -0.8448   -0.6690
            4   C6a C     0.3172   -0.9414
            5   O1a O    -0.7655    0.4103
            6   C5a C     0.6000    0.9379
            7   C6a C    -1.5552   -0.2552
            8   O6a O    -0.0828   -1.6690
            9   O6a O     1.1414   -0.9172
            10  C6a C     1.3138    0.5241
            11  O5a O     0.6000    1.7621
            12  O6a O    -1.5517    0.5655
            13  O6a O    -2.2724   -0.6724
            14  O6a O     1.3103   -0.3000
            15  O6a O     2.0276    0.9414
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   10  15 2


entry: C04116
name: --- - 4-Substituted phenylacetonitrile
formula: C8H6NR
kcf:
ATOM        10
            1   C8y C    17.2897  -17.7968
            2   C8x C    17.9907  -19.0060
            3   C8x C    18.0230  -16.5616
            4   C1b C    15.8872  -17.7968
            5   C8x C    19.3867  -19.0188
            6   C8x C    19.3803  -16.5808
            7   C3b C    15.1861  -16.5808
            8   C8y C    20.0814  -17.7968
            9   N3a N    14.4914  -15.3714
            10  R   R    21.4836  -17.7902
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 3
            9     8  10 1
            10    6   8 2


entry: C04117
name: --- - 5'-Phospho-RNA 3'-mononucleotide
formula: C10H19O16P3R2(C5H8O6PR)n
kcf:
ATOM        44
            1   C1y C     0.4828   -0.2448
            2   C1y C     0.2448    0.4862
            3   C1y C     1.2655   -0.2448
            4   O2b O    -0.0586   -1.2414
            5   O2x O     0.8586    0.9310
            6   C1b C    -0.1241    1.2586
            7   C1y C     1.4897    0.4724
            8   O1a O     1.7172   -0.8621
            9   P1b P    -0.0586   -2.0035
            10  O2b O    -0.8897    1.2586
            11  R   R     2.2241    0.7069
            12  O2b O     1.4690   -2.0172
            13  O1c O     0.0034   -2.7621
            14  O3b O    -0.8241   -2.0035
            15  P1b P    -2.1621    1.2586
            16  C1b C     2.3310   -2.0172
            17  O2b O    -2.1621    2.0241
            18  O1c O    -2.1621    0.4931
            19  O3b O    -2.9241    1.2586
            20  C1y C     2.8517   -2.7793
            21  C1y C    -2.1621    2.7862
            22  C1y C     3.0897   -3.5069
            23  O2x O     3.4655   -2.3345
            24  C1y C    -2.4000    3.5172
            25  C1y C    -1.3793    2.7862
            26  C1y C     3.8724   -3.5069
            27  O2b O     2.5655   -4.3345
            28  C1y C     4.0966   -2.7897
            29  O2x O    -1.7828    3.9621
            30  C1b C    -2.7621    4.2586
            31  C1y C    -1.1552    3.5069
            32  O1a O    -0.9241    2.1724
            33  O1a O     4.3035   -4.2069
            34  P1b P     1.8000   -4.3310
            35  R   R     4.8276   -2.5586
            36  O2b O    -3.5241    4.2586
            37  R   R    -0.4207    3.7345
            38  O1c O     1.0345   -4.3310
            39  O1c O     1.8035   -3.5655
            40  O3b O     1.8000   -5.0966
            41  P1b P    -4.2897    4.2621
            42  O1c O    -5.0586    4.2621
            43  O1c O    -4.2897    5.0310
            44  O3b O    -4.2931    3.4966
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 1
            39   34  40 2
            40   36  41 1
            41   41  42 1
            42   41  43 1
            43   41  44 2
            44    5   7 1
            45   26  28 1
            46   29  31 1


entry: C04118
formula: C20H23NO4
name:
--- 
- 5,8,13,13a-Tetrahydrocolumbamine
- (S)-Tetrahydrocolumbamine
- Isocorypalmine
- (13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H- Dibenzo[a,g]quinolizin-2-ol

kcf:
ATOM        25
            1   C1y C    -0.2517    0.2655
            2   C8y C    -0.9690    0.6655
            3   N1y N     0.4655    0.6759
            4   C1x C    -0.2448   -0.5586
            5   C8y C    -0.9793    1.4931
            6   C8x C    -1.6828    0.2414
            7   C1x C     1.1828    0.2724
            8   C1x C     0.4586    1.5069
            9   C8y C     0.4724   -0.9724
            10  C8x C    -1.7035    1.9035
            11  C1x C    -0.2621    1.9172
            12  C8y C    -2.4103    0.6448
            13  C8y C     1.1828   -0.5552
            14  C8x C     0.4759   -1.7966
            15  C8y C    -2.4172    1.4793
            16  O1a O    -3.1966    0.3759
            17  C8y C     1.9035   -0.9655
            18  C8x C     1.1897   -2.2034
            19  O2a O    -3.2172    1.7276
            20  C8y C     1.9035   -1.7931
            21  O2a O     2.6172   -0.5448
            22  C1a C    -3.8241    1.1655
            23  O2a O     2.6241   -2.2034
            24  C1a C     3.3414   -0.9621
            25  C1a C     3.3448   -1.7862
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 2
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25    8  11 1
            26    9  13 2
            27   12  15 2
            28   18  20 1


entry: C04121
name: --- - CMP-3-deoxy-D-manno-octulosonate - CMP-KDO
formula: C17H26N3O15P
kcf:
ATOM        36
            1   C1y C     2.5035   -1.8586
            2   N4y N     2.9793   -0.6000
            3   O2x O     1.8828   -1.4069
            4   C1y C     2.2759   -2.5621
            5   C8y C     2.3241   -0.2172
            6   C8x C     3.6379   -0.2310
            7   C1y C     1.2759   -1.8448
            8   C1y C     1.5138   -2.5621
            9   O1a O     2.7207   -3.1655
            10  N5x N     2.3241    0.5310
            11  O5x O     1.6724   -0.5897
            12  C8x C     3.6345    0.5310
            13  C1b C     0.5621   -1.6241
            14  O1a O     1.0828   -3.1724
            15  C8y C     2.9793    0.9103
            16  O2b O    -0.1897   -1.6241
            17  N1a N     2.9828    1.6621
            18  P1b P    -0.9379   -1.6241
            19  O2b O    -1.6897   -1.6276
            20  O1c O    -0.9379   -2.3759
            21  O3b O    -0.9379   -0.8759
            22  C1b C    -2.3379   -1.2552
            23  C1c C    -2.3379   -0.5034
            24  C1c C    -2.3379    0.2448
            25  O1a O    -1.5897   -0.5034
            26  C1c C    -2.3379    0.9966
            27  O1a O    -1.5897    0.2448
            28  C1c C    -2.3379    1.7448
            29  O1a O    -3.0897    0.9966
            30  C1b C    -2.3345    2.4931
            31  O1a O    -3.0897    1.7448
            32  C5a C    -1.8035    3.0241
            33  C6a C    -1.8035    3.7759
            34  O5a O    -1.0552    3.0241
            35  O6a O    -1.1552    4.1517
            36  O6a O    -2.4552    4.1517
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 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   23  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   26  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 1
            31   30  32 1
            32   32  33 1
            33   32  34 2
            34   33  35 1
            35   33  36 2
            36    7   8 1
            37   12  15 1


entry: C04122
name: --- - D-1-Aminopropan-2-ol O-phosphate - (R)-1-Aminopropan-2-yl phosphate
formula: C3H10NO4P
kcf:
ATOM        9
            1   P1b P    17.5035  -16.1683
            2   O2b O    17.5163  -17.5763
            3   O1c O    17.5035  -14.7665
            4   O1c O    18.8988  -16.1555
            5   O3b O    16.1018  -16.1747
            6   C1c C    17.5163  -18.9717
            7   C1b C    18.7315  -19.6726
            8   C1a C    16.3075  -19.6726
            9   N1a N    19.9404  -18.9717
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1


entry: C04124
name: --- - Indole-3-acetyl-beta-1-D-glucose
formula: C16H19NO7
kcf:
ATOM        24
            1   C8y C     0.1759    0.7000
            2   N4y N     0.8310    0.3172
            3   C8y C     0.1759    1.4552
            4   C8x C    -0.4828    0.3138
            5   C8x C     1.4897    0.7000
            6   O2a O     0.8310   -0.4310
            7   C8y C     1.4897    1.4552
            8   C8x C    -0.4828    1.8310
            9   C8x C    -1.1310    0.7000
            10  C1y C     0.1793   -0.8069
            11  C5a C     2.0172    1.9862
            12  C8x C    -1.1310    1.4552
            13  O2x O    -0.4724   -0.4310
            14  C1y C     0.1793   -1.5586
            15  C1a C     2.7414    1.7931
            16  O5a O     1.8241    2.7103
            17  C1y C    -1.1241   -0.8069
            18  C1y C    -0.4724   -1.9345
            19  O1a O     0.8310   -1.9345
            20  C1y C    -1.1241   -1.5586
            21  C1b C    -1.7655   -0.4310
            22  O1a O    -0.4724   -2.6828
            23  O1a O    -1.7655   -1.9345
            24  O1a O    -2.3414   -0.9172
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9    10   6 1 #Up
            10    7  11 1
            11    8  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 2
            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 #Down
            23   21  24 1
            24    5   7 2
            25    9  12 1
            26   18  20 1


entry: C04126
name: --- - L-1-Aminopropan-2-ol O-phosphate - (S)-1-Aminopropan-2-yl phosphate
formula: C3H10NO4P
kcf:
ATOM        9
            1   P1b P    17.5035  -16.1683
            2   O2b O    17.5163  -17.5763
            3   O1c O    17.5035  -14.7665
            4   O1c O    18.8988  -16.1555
            5   O3b O    16.1018  -16.1747
            6   C1c C    17.5163  -18.9717
            7   C1b C    18.7315  -19.6726
            8   C1a C    16.3075  -19.6726
            9   N1a N    19.9404  -18.9717
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1


entry: C04130
name: --- - Methyl 2-diazoacetamidohexanoate
formula: C9H16N3O3
kcf:
ATOM        15
            1   C1d C     0.2345   -0.0448
            2   C7a C     1.1586    0.3655
            3   N1b N     0.2345   -0.8276
            4   C1b C    -0.4483    0.3483
            5   N3a N     0.2448    0.8690 #+
            6   O7a O     1.8345   -0.0345
            7   O7a O     1.1552    1.1483
            8   C5a C    -0.4483   -1.2241
            9   C1b C    -1.1276   -0.0448
            10  N3a N     0.2448    1.6552
            11  C1a C     2.7862    0.3138
            12  C1a C    -1.1276   -0.8241
            13  O5a O    -0.4414   -2.0069
            14  C1b C    -1.8069    0.3483
            15  C1a C    -2.4897   -0.0448
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 3
            10    6  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   14  15 1


entry: C04131
name: --- - Monoamide of a dicarboxylic acid
formula: C2H3NO3(CH2)n
kcf:
ATOM        7
            1   C5a C     0.8207   -0.0448
            2   C1b C     0.0000    0.3655
            3   N1a N     0.8207   -0.8724
            4   O5a O     1.5379    0.3655
            5   C6a C    -0.7793   -0.0448
            6   O6a O    -1.4931    0.3655
            7   O6a O    -0.7793   -0.8724
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: C04132
name: --- - N-Acetyl-D-glucosamine 6-sulfate
formula: C8H15NO9S
kcf:
ATOM        19
            1   C1y C    19.6352  -17.0774
            2   C1y C    18.4372  -17.7649
            3   C1y C    19.6352  -15.7027
            4   N1b N    20.9027  -17.9287
            5   C1y C    17.2452  -17.0774
            6   O1a O    18.4372  -19.1333
            7   O2x O    18.4372  -15.0153
            8   O1a O    20.8208  -15.0153
            9   C5a C    22.6560  -18.5847
            10  C1y C    17.2452  -15.7027
            11  O1a O    16.0724  -17.7649
            12  C1a C    22.6874  -19.9530
            13  O5a O    23.8226  -17.8594
            14  C1b C    16.2426  -15.1289
            15  O2a O    15.0192  -15.9044
            16  S4a S    13.6445  -15.8982
            17  O1d O    13.6445  -14.5298
            18  O3c O    12.2696  -15.8982
            19  O3c O    13.6319  -17.2729
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18   16  19 2
            19    7  10 1


entry: C04133
name: --- - N-Acetyl-L-glutamate 5-phosphate - N-Acetyl-L-glutamyl 5-phosphate
formula: C7H12NO8P
kcf:
ATOM        17
            1   C1c C    20.5474  -16.7439
            2   C1b C    19.4026  -15.9698
            3   N1b N    20.6111  -18.3366
            4   C6a C    21.8396  -16.2833
            5   C1b C    18.0976  -16.4369
            6   C5a C    19.4021  -19.0273
            7   O6a O    22.9782  -17.0828
            8   O6a O    21.8396  -14.9080
            9   C7a C    17.2278  -15.3558
            10  C1a C    18.2060  -18.3238
            11  O5a O    19.4021  -20.4217
            12  O7a O    15.8717  -15.5862
            13  O7a O    17.7138  -14.0446
            14  P1b P    14.4836  -15.5797
            15  O1c O    13.0892  -15.5797
            16  O1c O    14.4836  -14.1917
            17  O3b O    14.4773  -16.9741
BOND        16
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2


entry: C04134
name: --- - N-Acetyl-alpha-D-galactosaminide
formula: C8H14NO6R
kcf:
ATOM        16
            1   C1y C    18.2833  -16.7477
            2   C1y C    18.2833  -15.3823
            3   C1y C    17.0931  -17.4304
            4   N1b N    19.3294  -17.7811
            5   O2x O    17.0931  -14.6995
            6   O2a O    19.4671  -14.6995
            7   C1y C    15.9155  -16.7477
            8   O1a O    17.0931  -18.7896
            9   C5a C    21.0768  -18.4526
            10  C1y C    15.9155  -15.3823
            11  R   R    20.6447  -15.3823
            12  O1a O    14.7443  -17.4304
            13  C1a C    21.0832  -19.8116
            14  O5a O    22.2483  -17.7572
            15  C1b C    14.7443  -14.6995
            16  O1a O    13.7045  -15.5827
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1


entry: C04135
name: --- - N-Acetyl-beta-D-galactosaminyl-R - N-Acetyl-D-galactosaminyl-R
formula: C8H14NO6R
kcf:
ATOM        16
            1   C1y C    18.2833  -16.7477
            2   C1y C    18.2833  -15.3823
            3   C1y C    17.0931  -17.4304
            4   N1b N    19.3294  -17.7811
            5   O2x O    17.0931  -14.6995
            6   O2a O    19.4671  -14.6995
            7   C1y C    15.9155  -16.7477
            8   O1a O    17.0931  -18.7896
            9   C5a C    20.9368  -18.5226
            10  C1y C    15.9155  -15.3823
            11  R   R    20.6447  -15.3823
            12  O1a O    14.7443  -17.4304
            13  C1a C    20.9432  -20.0216
            14  O5a O    22.1083  -17.7572
            15  C1b C    14.7443  -14.6995
            16  O1a O    13.7045  -15.5827
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1


entry: C04136
name: --- - N-Acyl-D-glucosamine 6-phosphate
formula: C7H13NO9PR
kcf:
ATOM        19
            1   C1y C    19.6819  -16.9816
            2   C1y C    18.4862  -17.6612
            3   C1y C    19.6819  -15.6099
            4   N1b N    20.7390  -18.0200
            5   C1y C    17.3034  -16.9816
            6   O1a O    18.4862  -19.0267
            7   O2x O    18.4862  -14.9240
            8   O1a O    20.8711  -14.9240
            9   C5a C    22.4885  -18.6178
            10  C1y C    17.3034  -15.6099
            11  O1a O    16.1329  -17.6612
            12  O5a O    23.6651  -17.9192
            13  R   R    22.4947  -19.9895
            14  C1b C    16.1329  -14.9240
            15  O2b O    15.0820  -15.8050
            16  P1b P    13.7041  -15.8050
            17  O1c O    13.7103  -14.4333
            18  O1c O    13.6977  -17.1705
            19  O3b O    12.3386  -15.8050
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 2
            12    9  13 1
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7  10 1


entry: C04137
formula: C9H18N4O4
name:
--- 
- N2-(D-1-Carboxyethyl)-L-arginine
- D-Octopine
- N2-(1-Carboxyethyl)-L-arginine
- Arginine, N2-(1-carboxyethyl)-, L-
- D-(+)-Octopine
- L-Arginine, N2-(1-carboxyethyl)-, (R)-
- L-Arginine, N2-[(1R)-1-carboxyethyl]-
- Octopine

kcf:
ATOM        17
            1   C1c C    20.2875  -17.1845
            2   N1b N    20.3367  -18.5737
            3   C1b C    19.1812  -16.4345
            4   C6a C    21.5416  -16.7418
            5   C1c C    18.7263  -19.6432
            6   C1b C    17.9211  -16.8894
            7   O6a O    22.6295  -17.5103
            8   O6a O    21.5416  -15.4141
            9   C6a C    17.5460  -19.0163
            10  C1a C    18.7323  -20.9772
            11  C1b C    17.0788  -15.8568
            12  O6a O    17.6013  -17.7255
            13  O6a O    16.4089  -19.7233
            14  N1b N    15.3085  -15.8505
            15  C2c C    14.6569  -14.6765
            16  N1a N    13.3661  -14.6396
            17  N2a N    15.3577  -13.4964
BOND        16
            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 1
            10    6  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2


entry: C04138
name: --- - N(alpha)-gamma-L-Glutamylhistamine
formula: C10H16N4O3
kcf:
ATOM        17
            1   C8y C     0.8625   -1.3375
            2   C8x C     1.1193   -0.5492
            3   N4x N     0.4458   -0.0583
            4   C8x C    -0.2276   -0.5492
            5   N5x N     0.0333   -1.3375
            6   C1b C     1.5750   -1.7458
            7   C1b C     2.2875   -1.3333
            8   N1b N     3.0042   -1.7417
            9   C5a C     3.7208   -1.3292
            10  C1b C     4.4375   -1.7417
            11  C1b C     5.1542   -1.3292
            12  C1c C     5.8708   -1.7417
            13  C6a C     6.5875   -1.3292
            14  O6a O     7.3042   -1.7417
            15  O5a O     3.7208   -0.5000
            16  N1a N     5.8708   -2.5708
            17  O6a O     6.5875   -0.5000
BOND        17
            1     3   4 1
            2     8   9 1
            3     4   5 2
            4     9  10 1
            5     5   1 1
            6    10  11 1
            7    11  12 1
            8     1   6 1
            9    12  13 1
            10    1   2 2
            11   13  14 1
            12    6   7 1
            13    9  15 2
            14    2   3 1
            15   12  16 1 #Up
            16    7   8 1
            17   13  17 2


entry: C04142
name: --- - Protein glutamate methyl ester - Protein L-glutamate methyl ester
formula: C7H10N2O4R2
kcf:
ATOM        15
            1   C1c C    -0.3345   -0.0276
            2   C5a C    -1.0483   -0.4414
            3   C1b C     0.3793   -0.4414
            4   N1b N    -0.3345    0.7966
            5   N1b N    -1.7621   -0.0276
            6   O5a O    -1.0483   -1.2655
            7   C1b C     1.0966   -0.0276
            8   C5a C    -1.0483    1.2103
            9   R   R    -2.4759   -0.4414
            10  C7a C     1.8103   -0.4414
            11  O5a O    -1.7621    0.7966
            12  R   R    -1.0483    2.0345
            13  O7a O     2.5241   -0.0276
            14  O7a O     1.8103   -1.2655
            15  C1a C     3.2379   -0.4414
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1


entry: C04143
name: --- - Protein N(omega)-Methyl-L-arginine
formula: C8H15N5O2R2
kcf:
ATOM        17
            1   C1c C    -0.9241    0.0000
            2   C1b C    -0.2103   -0.4138
            3   C5a C    -1.6379   -0.4138
            4   N1b N    -0.9241    0.8241
            5   C1b C     0.5034    0.0000
            6   N1b N    -2.3552    0.0000
            7   O5a O    -1.6379   -1.2379
            8   C5a C    -1.6379    1.2379
            9   C1b C     1.2172   -0.4138
            10  R   R    -3.0690   -0.4138
            11  O5a O    -2.3552    0.8241
            12  R   R    -1.6379    2.0621
            13  N1b N     1.9345    0.0000
            14  C2c C     2.6483   -0.4138
            15  N1b N     3.3621    0.0000
            16  N2a N     2.6483   -1.2379
            17  C1a C     4.0759   -0.4138
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1


entry: C04144
name: --- - Tetrahydropteroyltri-L-glutamate
formula: C29H37N9O12
kcf:
ATOM        50
            1   N4x N    10.6735  -27.7541
            2   C8y C    10.6735  -29.1634
            3   N5x N    11.8940  -29.8680
            4   C8y C    13.1145  -29.1634
            5   C8y C    13.1145  -27.7541
            6   C8y C    11.8940  -27.0494
            7   N1x N    14.3349  -29.8680
            8   C1x C    15.5554  -29.1634
            9   C1y C    15.5554  -27.7541
            10  N1x N    14.3349  -27.0494
            11  N1a N     9.4531  -29.8680
            12  C1b C    16.7609  -27.0580
            13  N1b N    17.9571  -27.7485
            14  C8y C    19.1558  -27.0564
            15  C8x C    20.3533  -27.7477
            16  C8x C    21.5738  -27.0431
            17  C8y C    21.5738  -25.6338
            18  C8x C    20.3762  -24.9424
            19  C8x C    19.1558  -25.6471
            20  O5x O    11.8940  -25.6403
            21  C5a C    22.8076  -24.9213
            22  N1b N    24.0235  -25.6231
            23  C1c C    25.2124  -24.9366
            24  O5a O    22.8073  -23.5263
            25  C1b C    26.4149  -25.6309
            26  C1b C    27.6104  -24.9405
            27  C5a C    28.8096  -25.6329
            28  N1b N    30.0068  -24.9415
            29  C1c C    31.2051  -25.6334
            30  C1b C    32.4028  -24.9418
            31  C6a C    25.2123  -23.5264
            32  O5a O    28.8097  -27.0491
            33  C6a C    31.2052  -27.0492
            34  C1b C    33.6007  -25.6336
            35  C5a C    34.7985  -24.9419
            36  N1b N    35.9965  -25.6336
            37  C1c C    37.1943  -24.9419
            38  C1b C    38.3923  -25.6336
            39  O5a O    34.7986  -23.5264
            40  C6a C    37.1944  -23.5264
            41  C1b C    39.5901  -24.9419
            42  C6a C    40.7881  -25.6336
            43  O6a O    41.9859  -24.9419
            44  O6a O    40.7882  -27.0492
            45  O6a O    23.9744  -22.8117
            46  O6a O    26.4153  -22.8316
            47  O6a O    38.3951  -22.8331
            48  O6a O    35.9543  -22.8102
            49  O6a O    32.4057  -27.7425
            50  O6a O    29.9648  -27.7655
BOND        52
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            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    2  11 1
            13    9  12 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    6  20 2
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   21  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   23  31 1 #Down
            34   27  32 2
            35   29  33 1 #Up
            36   30  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   35  39 2
            42   37  40 1 #Down
            43   38  41 1
            44   41  42 1
            45   42  43 2
            46   42  44 1
            47   31  45 2
            48   31  46 1
            49   40  47 1
            50   40  48 2
            51   33  49 1
            52   33  50 2


entry: C04145
name: --- - all-trans-Nonaprenyl diphosphate - Solanesyl pyrophosphate - Solanesyl diphosphate
formula: C45H76O7P2
kcf:
ATOM        54
            1   O2b O     8.4000  -13.7900
            2   P1b P     6.8600  -13.8600
            3   O2c O     5.5300  -13.8600
            4   O1c O     6.8600  -12.4600
            5   O3b O     6.8600  -15.2600
            6   P1b P     4.1300  -13.8600
            7   O1c O     2.7300  -13.8600
            8   O1c O     4.1300  -12.4600
            9   O3b O     4.1300  -15.2600
            10  C1b C     9.6124  -13.0900
            11  C2b C    10.8249  -13.7900
            12  C2c C    12.0373  -13.0900
            13  C1b C    13.2497  -13.7900
            14  C1b C    14.4622  -13.0900
            15  C2b C    15.6746  -13.7900
            16  C2c C    16.8870  -13.0900
            17  C1b C    18.0995  -13.7900
            18  C1b C    19.3119  -13.0900
            19  C2b C    20.5244  -13.7900
            20  C2c C    21.7368  -13.0900
            21  C1b C    22.9492  -13.7900
            22  C1b C    24.1617  -13.0900
            23  C2b C    25.3741  -13.7900
            24  C2c C    26.5865  -13.0900
            25  C1b C    27.7990  -13.7900
            26  C1b C    29.0114  -13.0900
            27  C2b C    30.2238  -13.7900
            28  C2c C    31.4363  -13.0900
            29  C1b C    32.6487  -13.7900
            30  C1b C    33.8611  -13.0900
            31  C2b C    35.0736  -13.7900
            32  C2c C    36.2860  -13.0900
            33  C1b C    37.4985  -13.7900
            34  C1b C    38.7109  -13.0900
            35  C2b C    39.9233  -13.7900
            36  C2c C    41.1358  -13.0900
            37  C1b C    42.3482  -13.7900
            38  C1b C    43.5606  -13.0900
            39  C2b C    44.7731  -13.7900
            40  C2c C    45.9855  -13.0900
            41  C1b C    47.1979  -13.7900
            42  C1b C    48.4104  -13.0900
            43  C2b C    49.6228  -13.7900
            44  C2c C    50.8352  -13.0900
            45  C1a C    52.0477  -13.7900
            46  C1a C    12.0373  -11.6900
            47  C1a C    16.8870  -11.6901
            48  C1a C    21.7368  -11.6904
            49  C1a C    26.5865  -11.6901
            50  C1a C    31.4363  -11.6900
            51  C1a C    36.2860  -11.6902
            52  C1a C    41.1358  -11.6902
            53  C1a C    45.9855  -11.6900
            54  C1a C    50.8352  -11.6901
BOND        53
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
            7     6   8 1
            8     6   9 2
            9     1  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 2
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 2
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 2
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 2
            44   44  45 1
            45   12  46 1
            46   16  47 1
            47   20  48 1
            48   24  49 1
            49   28  50 1
            50   32  51 1
            51   36  52 1
            52   40  53 1
            53   44  54 1


entry: C04146
name: --- - all-trans-Octaprenyl diphosphate - Farnesylfarnesylgeraniol
formula: C40H68O7P2
kcf:
ATOM        49
            1   O2b O    17.6320   -9.5769
            2   P1b P    16.0935   -9.6468
            3   O2c O    14.7648   -9.6468
            4   O1c O    16.0935   -8.2482
            5   O3b O    16.0935  -11.0455
            6   P1b P    13.3661   -9.6468
            7   O1c O    11.9674   -9.6468
            8   O1c O    13.3661   -8.2482
            9   O3b O    13.3661  -11.0455
            10  C1b C    18.8433   -8.8776
            11  C2b C    20.0546   -9.5769
            12  C2c C    21.2659   -8.8776
            13  C1b C    22.4771   -9.5769
            14  C1b C    23.6885   -8.8776
            15  C2b C    24.8997   -9.5769
            16  C2c C    26.1110   -8.8776
            17  C1b C    27.3223   -9.5769
            18  C1b C    28.5336   -8.8776
            19  C2b C    29.7449   -9.5769
            20  C2c C    30.9562   -8.8776
            21  C1b C    32.1674   -9.5769
            22  C1b C    33.3788   -8.8776
            23  C2b C    34.5900   -9.5769
            24  C2c C    35.8013   -8.8776
            25  C1b C    37.0126   -9.5769
            26  C1b C    38.2239   -8.8776
            27  C2b C    39.4351   -9.5769
            28  C2c C    40.6465   -8.8776
            29  C1b C    41.8577   -9.5769
            30  C1b C    43.0690   -8.8776
            31  C2b C    44.2803   -9.5769
            32  C2c C    45.4916   -8.8776
            33  C1b C    46.7029   -9.5769
            34  C1b C    47.9142   -8.8776
            35  C2b C    49.1254   -9.5769
            36  C2c C    50.3367   -8.8776
            37  C1b C    51.5480   -9.5769
            38  C1b C    52.7592   -8.8776
            39  C2b C    53.9706   -9.5769
            40  C2c C    55.1818   -8.8776
            41  C1a C    56.3931   -9.5769
            42  C1a C    21.2659   -7.4789
            43  C1a C    26.1110   -7.4790
            44  C1a C    30.9562   -7.4793
            45  C1a C    35.8013   -7.4790
            46  C1a C    40.6465   -7.4789
            47  C1a C    45.4916   -7.4791
            48  C1a C    50.3367   -7.4791
            49  C1a C    55.1818   -7.4789
BOND        48
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
            7     6   8 1
            8     6   9 2
            9     1  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 2
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 2
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 2
            40   40  41 1
            41   12  42 1
            42   16  43 1
            43   20  44 1
            44   24  45 1
            45   28  46 1
            46   32  47 1
            47   36  48 1
            48   40  49 1


entry: C04147
name: --- - alpha-D-Glucosyl-(1,3)-D-mannose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    19.7703  -15.7912
            2   O2a O    19.7703  -17.1878
            3   C1y C    18.5540  -15.0962
            4   C1y C    20.9866  -15.0897
            5   C1y C    18.5540  -17.8892
            6   C1y C    18.5540  -13.6867
            7   O1a O    17.3570  -15.7912
            8   C1y C    20.9866  -13.6867
            9   O1a O    22.2029  -15.7912
            10  O2x O    17.3312  -17.1878
            11  C1y C    18.5540  -19.2921
            12  O2x O    19.7703  -12.9917
            13  C1b C    17.3570  -12.9917
            14  O1a O    22.2029  -12.9917
            15  C1y C    16.1213  -17.8892
            16  C1y C    17.3312  -19.9936
            17  O1a O    19.7703  -19.9936
            18  O1a O    16.2822  -13.8926
            19  C1y C    16.1213  -19.2921
            20  C1b C    14.9242  -17.1878
            21  O1a O    17.3312  -21.3902
            22  O1a O    14.9242  -19.9936
            23  O1a O    13.8496  -18.0952
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    8  14 1 #Up
            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: C04148
name: --- - alpha-N-Phenylacetyl-L-glutamine
formula: C13H16N2O4
kcf:
ATOM        19
            1   C1c C    19.4563  -15.4723
            2   N1b N    19.4312  -16.9974
            3   C1b C    18.3329  -14.7066
            4   C6a C    20.7368  -15.0265
            5   C5a C    17.8120  -17.7599
            6   C1b C    17.0462  -15.1773
            7   O6a O    21.8540  -15.8174
            8   O6a O    20.7368  -13.6583
            9   C1b C    17.7930  -19.1217
            10  O5a O    16.6445  -17.0505
            11  C5a C    16.1863  -14.1103
            12  C8y C    16.5755  -19.8436
            13  N1a N    14.8369  -14.3425
            14  O5a O    16.6570  -12.8048
            15  C8x C    15.4080  -19.1343
            16  C8x C    16.5942  -21.2557
            17  C8x C    14.2029  -19.7808
            18  C8x C    15.3514  -21.8646
            19  C8x C    14.1841  -21.1554
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   18  19 2


entry: C04150
name: --- - beta-D-Mannosylphosphodecaprenol
formula: C56H93O9P
kcf:
ATOM        66
            1   C1y C    -2.0995   -6.2001
            2   O2x O    -2.8022   -5.8009
            3   C1y C    -2.0995   -7.0056
            4   O2b O    -1.4009   -5.8009
            5   C1y C    -3.5008   -6.2001
            6   C1y C    -2.8022   -7.4048
            7   O1a O    -1.4009   -7.4048
            8   P1b P    -0.5988   -5.7974
            9   C1y C    -3.5008   -7.0056
            10  C1b C    -4.1820   -5.8009
            11  O1a O    -2.7918   -8.3000
            12  O2b O     0.2150   -5.8134
            13  O1c O    -0.5988   -4.9954
            14  O3b O    -0.5988   -6.6029
            15  O1a O    -4.3958   -7.5428
            16  O1a O    -4.7931   -6.3174
            17  C1b C     0.9163   -5.3998
            18  C2b C    28.5080   -5.8262
            19  C2c C    29.2558   -5.4387
            20  C1b C    27.7644   -5.4387
            21  C1a C    29.2558   -4.6553
            22  C2b C    25.5251   -5.8262
            23  C2c C    26.2687   -5.4387
            24  C1b C    24.7773   -5.4387
            25  C1b C    27.0124   -5.8262
            26  C1a C    26.2687   -4.6553
            27  C2b C    22.5464   -5.8262
            28  C2c C    23.2900   -5.4387
            29  C1b C    21.8027   -5.4387
            30  C1b C    24.0337   -5.8262
            31  C1a C    23.2900   -4.6553
            32  C2b C    19.5594   -5.8262
            33  C2c C    20.3030   -5.4387
            34  C1b C    18.8157   -5.4387
            35  C1b C    21.0466   -5.8262
            36  C1a C    20.3030   -4.6553
            37  C2b C    16.5764   -5.8262
            38  C2c C    17.3242   -5.4387
            39  C1b C    15.8328   -5.4387
            40  C1b C    18.0721   -5.8262
            41  C1a C    17.3242   -4.6553
            42  C2b C    13.5977   -5.8262
            43  C2c C    14.3414   -5.4387
            44  C1b C    12.8457   -5.4387
            45  C1b C    15.0850   -5.8262
            46  C1a C    14.3414   -4.6553
            47  C2b C    10.6107   -5.8262
            48  C2c C    11.3584   -5.4387
            49  C1b C     9.8712   -5.4387
            50  C1b C    12.1021   -5.8262
            51  C1a C    11.3584   -4.6553
            52  C2b C     7.6278   -5.8262
            53  C2c C     8.3714   -5.4387
            54  C1b C     6.8842   -5.4387
            55  C1b C     9.1151   -5.8262
            56  C1a C     8.3714   -4.6553
            57  C2b C     4.6491   -5.8262
            58  C2c C     5.3927   -5.4387
            59  C1b C     3.9054   -5.4387
            60  C1b C     6.1406   -5.8262
            61  C1a C     5.3927   -4.6553
            62  C2b C     1.7067   -5.8247
            63  C2c C     2.4339   -5.4456
            64  C1b C     3.1526   -5.8247
            65  C1a C     2.4339   -4.6949
            66  C1a C    29.9917   -5.8250
BOND        66
            1     6   9 1
            2     1   2 1
            3     1   3 1
            4     1   4 1 #Up
            5     2   5 1
            6     3   6 1
            7     3   7 1 #Up
            8     4   8 1
            9     5   9 1
            10    5  10 1 #Up
            11    6  11 1 #Up
            12    8  12 1
            13    8  13 1
            14    8  14 2
            15    9  15 1 #Down
            16   47  48 2
            17   28  30 1
            18   47  49 1
            19   19  21 1
            20   48  50 1
            21   28  31 1
            22   48  51 1
            23   50  44 1
            24   30  24 1
            25   52  53 2
            26   52  54 1
            27   32  33 2
            28   53  55 1
            29   53  56 1
            30   55  49 1
            31   32  34 1
            32   22  23 2
            33   57  58 2
            34   33  35 1
            35   57  59 1
            36   58  60 1
            37   33  36 1
            38   58  61 1
            39   60  54 1
            40   35  29 1
            41   22  24 1
            42   18  19 2
            43   37  38 2
            44   17  62 1
            45   62  63 2
            46   63  64 1
            47   63  65 1
            48   64  59 1
            49   23  25 1
            50   37  39 1
            51   12  17 1
            52   38  40 1
            53   23  26 1
            54   38  41 1
            55   40  34 1
            56   25  20 1
            57   18  20 1
            58   42  43 2
            59   42  44 1
            60   27  28 2
            61   43  45 1
            62   19  66 1
            63   43  46 1
            64   45  39 1
            65   27  29 1
            66   10  16 1


entry: C04152
name: --- - rRNA containing N1-methylguanine
formula: C16H23N5O11PR(C5H8O6PR)n
kcf:
ATOM        47
            1   N4y N     2.3655   -2.5207
            2   C8y C     3.0793   -2.2931
            3   C1y C     1.7103   -3.5517
            4   C8x C     1.9276   -1.9207
            5   C8y C     3.0793   -1.5414
            6   N5x N     3.7310   -2.6724
            7   O2x O     1.1035   -3.1207
            8   C1y C     1.4828   -4.2621
            9   N5x N     2.3655   -1.3103
            10  C8y C     3.7310   -1.1690
            11  C8y C     4.3759   -2.2931
            12  C1y C     0.5069   -3.5517
            13  C1y C     0.7345   -4.2621
            14  O1a O     2.0966   -4.9172
            15  N4y N     4.3759   -1.5414
            16  O5x O     3.7310   -0.4276
            17  N1a N     5.0207   -2.6586
            18  C1b C    -0.2000   -3.3172
            19  O1a O     0.2931   -4.8621
            20  C1a C     5.0172   -1.1690
            21  O2b O    -1.2931   -1.8655
            22  P1b P    -1.2862   -1.0379
            23  O2b O    -1.2862   -0.2931
            24  O1c O    -2.0310   -1.0345
            25  O3b O    -0.5483   -1.0379
            26  C1y C    -0.8483    0.3034
            27  C1y C    -1.0724    1.0172
            28  C1y C    -0.1000    0.3034
            29  O2x O    -0.4759    1.4483
            30  C1b C    -1.7793    1.2483
            31  C1y C     0.1310    1.0172
            32  O1a O     0.3379   -0.2966
            33  O2b O    -2.9552    1.9793
            34  R   R     0.8345    1.2483
            35  P1b P    -2.9586    2.7207
            36  O2b O    -2.9552    3.4655
            37  O1c O    -3.7000    2.7276
            38  O3b O    -2.2138    2.7207
            39  C1y C    -2.5172    4.0655
            40  C1y C    -2.7379    4.7759
            41  C1y C    -1.7690    4.0655
            42  O2x O    -2.1448    5.2103
            43  C1b C    -3.4448    5.0069
            44  C1y C    -1.5379    4.7759
            45  O1a O    -1.3310    3.4621
            46  O1a O    -4.0000    4.5138
            47  R   R    -0.8310    5.0103
BOND        51
            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   15  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   28  32 1 #Down
            32   30  33 1
            33   31  34 1 #Up
            34   33  35 1
            35   35  36 1
            36   35  37 1
            37   35  38 2
            38   39  36 1 #Down
            39   39  40 1
            40   39  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    5   9 1
            48   11  15 1
            49   12  13 1
            50   29  31 1
            51   42  44 1


entry: C04153
name: --- - rRNA containing N2-methylguanine
formula: C16H23N5O11PR(C5H8O6PR)n
kcf:
ATOM        47
            1   N4y N     2.3690   -2.4931
            2   C8y C     3.0828   -2.2621
            3   C1y C     1.7069   -3.5276
            4   C8x C     1.9241   -1.8897
            5   C8y C     3.0828   -1.5069
            6   N5x N     3.7379   -2.6414
            7   O2x O     1.0966   -3.0931
            8   C1y C     1.4759   -4.2414
            9   N5x N     2.3655   -1.2724
            10  C8y C     3.7379   -1.1345
            11  C8y C     4.3862   -2.2621
            12  C1y C     0.4966   -3.5276
            13  C1y C     0.7241   -4.2414
            14  O1a O     2.3345   -4.8069
            15  N4x N     4.3862   -1.5069
            16  O5x O     3.7414   -0.3862
            17  N1b N     5.1483   -2.7552
            18  C1b C    -0.2138   -3.2931
            19  O1a O     0.2862   -4.8483
            20  C1a C     5.1483   -3.5621
            21  O2b O    -1.2931   -1.6862
            22  P1b P    -1.3069   -1.0035
            23  O2b O    -1.3035   -0.2552
            24  O1c O    -2.0552   -0.9966
            25  O3b O    -0.5621   -1.0035
            26  C1y C    -0.8655    0.3483
            27  C1y C    -1.0931    1.0621
            28  C1y C    -0.1138    0.3483
            29  O2x O    -0.4931    1.5000
            30  C1b C    -1.8035    1.2966
            31  C1y C     0.1172    1.0621
            32  O1a O     0.5069   -0.2759
            33  O2b O    -2.9828    2.0345
            34  R   R     0.8276    1.2966
            35  P1b P    -2.9862    2.7793
            36  O2b O    -2.9828    3.5276
            37  O1c O    -3.7345    2.7828
            38  O3b O    -2.2379    2.7793
            39  C1y C    -2.5414    4.1276
            40  C1y C    -2.7690    4.8448
            41  C1y C    -1.7931    4.1276
            42  O2x O    -2.1690    5.2793
            43  C1b C    -3.4793    5.0759
            44  C1y C    -1.5621    4.8448
            45  O1a O    -1.3517    3.5241
            46  O1a O    -4.0379    4.5828
            47  R   R    -0.8517    5.0793
BOND        51
            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   17  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   28  32 1 #Down
            32   30  33 1
            33   31  34 1 #Up
            34   33  35 1
            35   35  36 1
            36   35  37 1
            37   35  38 2
            38   39  36 1 #Down
            39   39  40 1
            40   39  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    5   9 1
            48   11  15 1
            49   12  13 1
            50   29  31 1
            51   42  44 1


entry: C04154
name: --- - rRNA containing N6-methyladenine
formula: C16H23N5O10PR(C5H8O6PR)n
kcf:
ATOM        46
            1   N4y N     3.2414   -2.6379
            2   C8y C     2.5241   -2.4103
            3   C1y C     2.1655   -3.6483
            4   C8x C     3.6828   -2.0379
            5   C8y C     2.5241   -1.6517
            6   N5x N     1.8690   -2.7931
            7   O2x O     1.5552   -3.2103
            8   C1y C     1.9310   -4.3621
            9   N5x N     3.2448   -1.4241
            10  C8y C     1.8690   -1.2793
            11  C8x C     1.2207   -2.4103
            12  C1y C     0.9552   -3.6483
            13  C1y C     1.1828   -4.3621
            14  O1a O     2.4690   -4.9414
            15  N5x N     1.2207   -1.6517
            16  N1b N     1.8690   -0.5310
            17  C1b C     0.2448   -3.4138
            18  O1a O     0.7414   -4.9655
            19  C1a C     2.5138   -0.1586
            20  O2b O    -0.7966   -1.9103
            21  P1b P    -0.8552   -1.1207
            22  O2b O    -0.8517   -0.3724
            23  O1c O    -1.6000   -1.1172
            24  O3b O    -0.1069   -1.1207
            25  C1y C    -0.4103    0.2310
            26  C1y C    -0.6345    0.9448
            27  C1y C     0.3414    0.2310
            28  O2x O    -0.0345    1.3828
            29  C1b C    -1.3448    1.1793
            30  C1y C     0.5724    0.9448
            31  O1a O     0.7241   -0.2862
            32  O2b O    -2.5276    1.9138
            33  R   R     1.2862    1.1828
            34  P1b P    -2.5310    2.6655
            35  O2b O    -2.5276    3.4103
            36  O1c O    -3.2759    2.6655
            37  O3b O    -1.7828    2.6621
            38  C1y C    -2.0862    4.0138
            39  C1y C    -2.3103    4.7276
            40  C1y C    -1.3345    4.0138
            41  O2x O    -1.7138    5.1621
            42  C1b C    -3.0207    4.9621
            43  C1y C    -1.1035    4.7276
            44  O1a O    -0.8966    3.4103
            45  O1a O    -3.5793    4.4621
            46  R   R    -0.3966    4.9621
BOND        50
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   16  19 1
            19   17  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: C04155
name: --- - tRNA containing 5-methylcytosine
formula: C15H23N3O11PR(C5H8O6PR)n
kcf:
ATOM        44
            1   C1y C     2.2759   -3.7172
            2   N4y N     2.6034   -2.6759
            3   O2x O     1.6655   -3.2793
            4   C1y C     2.0414   -4.4310
            5   C8y C     1.9621   -2.2931
            6   C8x C     3.2621   -2.2931
            7   C1y C     1.0655   -3.7172
            8   C1y C     1.2897   -4.4310
            9   O1a O     2.4828   -5.0345
            10  N5x N     1.9621   -1.5379
            11  O5x O     1.3103   -2.6621
            12  C8y C     3.2621   -1.5379
            13  C1b C     0.3552   -3.4828
            14  O1a O     0.8517   -5.0345
            15  C8y C     2.6069   -1.1621
            16  C1a C     3.9069   -1.1621
            17  O2b O    -0.9862   -2.0310
            18  N1a N     2.6034   -0.4138
            19  P1b P    -1.0414   -1.2379
            20  O2b O    -1.0414   -0.4931
            21  O1c O    -1.7862   -1.2379
            22  O3b O    -0.2931   -1.2379
            23  C1y C    -0.3000    0.1621
            24  C1y C    -0.5276    0.8759
            25  C1y C     0.4517    0.1621
            26  O2x O     0.0724    1.3138
            27  C1b C    -1.2379    1.1103
            28  C1y C     0.6828    0.8759
            29  O1a O     0.6931   -0.4931
            30  O2b O    -2.4172    1.8448
            31  R   R     1.3931    1.1103
            32  P1b P    -2.4207    2.5931
            33  O2b O    -2.4172    3.3414
            34  O1c O    -3.1690    2.5966
            35  O3b O    -1.6724    2.5931
            36  C1y C    -1.9759    3.9448
            37  C1y C    -2.2034    4.6586
            38  C1y C    -1.2241    3.9448
            39  O2x O    -1.6035    5.0931
            40  C1b C    -2.9138    4.8897
            41  C1y C    -0.9931    4.6586
            42  O1a O    -0.7276    3.3138
            43  O1a O    -3.4724    4.3931
            44  R   R    -0.2862    4.8897
BOND        47
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   17  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   23  20 1 #Down
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1 #Up
            27   25  28 1
            28   25  29 1 #Down
            29   27  30 1
            30   28  31 1 #Up
            31   30  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35   36  33 1 #Down
            36   36  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Up
            40   38  41 1
            41   38  42 1 #Down
            42   40  43 1
            43   41  44 1 #Up
            44    7   8 1
            45   12  15 1
            46   26  28 1
            47   39  41 1


entry: C04156
name: --- - tRNA containing N1-methyladenine
formula: C16H23N5O10PR(C5H8O6PR)n
kcf:
ATOM        46
            1   N4y N     3.4379   -2.4414
            2   C8y C     2.7241   -2.2138
            3   C1y C     2.2103   -3.6586
            4   C8x C     3.8793   -1.8414
            5   C8y C     2.7241   -1.4586
            6   N5x N     2.0690   -2.5966
            7   O2x O     1.6000   -3.2207
            8   C1y C     1.9793   -4.3724
            9   N5x N     3.4414   -1.2241
            10  C8y C     2.0690   -1.0862
            11  C8x C     1.4207   -2.2138
            12  C1y C     1.0035   -3.6586
            13  C1y C     1.2310   -4.3724
            14  O1a O     2.4207   -4.9793
            15  N4y N     1.4207   -1.4586
            16  N2a N     2.0655   -0.3414
            17  C1b C     0.2931   -3.4276
            18  O1a O     0.7897   -4.9759
            19  C1a C     0.7724   -1.0862
            20  O2b O    -1.0483   -1.9759
            21  P1b P    -1.1035   -1.1828
            22  O2b O    -1.1035   -0.4345
            23  O1c O    -1.8483   -1.1828
            24  O3b O    -0.3552   -1.1828
            25  C1y C    -0.3586    0.2172
            26  C1y C    -0.5897    0.9310
            27  C1y C     0.3931    0.2172
            28  O2x O     0.0138    1.3690
            29  C1b C    -1.2966    1.1655
            30  C1y C     0.6207    0.9310
            31  O1a O     0.6310   -0.4345
            32  O2b O    -2.4793    1.9000
            33  R   R     1.3310    1.1655
            34  P1b P    -2.4828    2.6517
            35  O2b O    -2.4793    3.3931
            36  O1c O    -3.2310    2.6517
            37  O3b O    -1.7310    2.6483
            38  C1y C    -2.0379    4.0000
            39  C1y C    -2.2655    4.7138
            40  C1y C    -1.2897    4.0000
            41  O2x O    -1.6621    5.1483
            42  C1b C    -2.9759    4.9483
            43  C1y C    -1.0552    4.7138
            44  O1a O    -0.9138    3.3690
            45  O1a O    -3.5310    4.4517
            46  R   R    -0.3448    4.9483
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   12  17 1 #Up
            17   13  18 1 #Down
            18   15  19 1
            19   17  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: C04157
name: --- - tRNA containing N1-methylguanine
formula: C16H23N5O11PR(C5H8O6PR)n
kcf:
ATOM        47
            1   N4y N     2.3621   -2.5207
            2   C8y C     3.0759   -2.2966
            3   C1y C     1.7069   -3.5517
            4   C8x C     1.9241   -1.9241
            5   C8y C     3.0759   -1.5448
            6   N5x N     3.7276   -2.6759
            7   O2x O     1.1000   -3.1207
            8   C1y C     1.4759   -4.2621
            9   N5x N     2.3586   -1.3138
            10  C8y C     3.7276   -1.1724
            11  C8y C     4.3690   -2.2966
            12  C1y C     0.5034   -3.5517
            13  C1y C     0.7310   -4.2621
            14  O1a O     2.1379   -4.9207
            15  N4y N     4.3690   -1.5448
            16  O5x O     3.7310   -0.4276
            17  N1a N     5.0138   -2.6655
            18  C1b C    -0.2000   -3.3207
            19  O1a O     0.2897   -4.8621
            20  C1a C     5.0138   -1.1724
            21  O2b O    -1.2897   -1.8241
            22  P1b P    -1.2931   -1.0414
            23  O2b O    -1.2897   -0.2966
            24  O1c O    -2.0345   -1.0414
            25  O3b O    -0.5483   -1.0414
            26  C1y C    -0.8517    0.3000
            27  C1y C    -1.0759    1.0103
            28  C1y C    -0.1034    0.3000
            29  O2x O    -0.4793    1.4448
            30  C1b C    -1.7828    1.2483
            31  C1y C     0.1241    1.0103
            32  O1a O     0.3345   -0.3000
            33  O2b O    -2.9586    1.9759
            34  R   R     0.8310    1.2483
            35  P1b P    -2.9621    2.7207
            36  O2b O    -2.9586    3.4621
            37  O1c O    -3.7000    2.7241
            38  O3b O    -2.2172    2.7207
            39  C1y C    -2.5207    4.0586
            40  C1y C    -2.7448    4.7759
            41  C1y C    -1.7724    4.0586
            42  O2x O    -2.1483    5.2069
            43  C1b C    -3.4483    5.0069
            44  C1y C    -1.5414    4.7759
            45  O1a O    -1.2448    3.5034
            46  O1a O    -4.0034    4.5103
            47  R   R    -0.8379    5.0069
BOND        51
            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   15  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   28  32 1 #Down
            32   30  33 1
            33   31  34 1 #Up
            34   33  35 1
            35   35  36 1
            36   35  37 1
            37   35  38 2
            38   39  36 1 #Down
            39   39  40 1
            40   39  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    5   9 1
            48   11  15 1
            49   12  13 1
            50   29  31 1
            51   42  44 1


entry: C04158
name: --- - tRNA containing N2-methylguanine
formula: C16H23N5O11PR(C5H8O6PR)n
kcf:
ATOM        47
            1   N4y N     2.3724   -2.4828
            2   C8y C     3.0897   -2.2552
            3   C1y C     1.7138   -3.5172
            4   C8x C     1.9310   -1.8828
            5   C8y C     3.0897   -1.5000
            6   N5x N     3.7448   -2.6345
            7   O2x O     1.1035   -3.0862
            8   C1y C     1.4828   -4.2310
            9   N5x N     2.3724   -1.2655
            10  C8y C     3.7448   -1.1276
            11  C8y C     4.3931   -2.2552
            12  C1y C     0.5034   -3.5172
            13  C1y C     0.7310   -4.2310
            14  O1a O     1.9207   -4.8379
            15  N4x N     4.3931   -1.5000
            16  O5x O     3.7448   -0.3793
            17  N1b N     5.1517   -2.7483
            18  C1b C    -0.2069   -3.2828
            19  O1a O     0.2897   -4.8379
            20  C1a C     5.1517   -3.5552
            21  O2b O    -1.2448   -1.7862
            22  P1b P    -1.3000   -0.9931
            23  O2b O    -1.3000   -0.2483
            24  O1c O    -2.0483   -0.9897
            25  O3b O    -0.5552   -0.9931
            26  C1y C    -0.8586    0.3552
            27  C1y C    -1.0862    1.0690
            28  C1y C    -0.1069    0.3552
            29  O2x O    -0.4862    1.5069
            30  C1b C    -1.7966    1.3035
            31  C1y C     0.1241    1.0690
            32  O1a O     0.5483   -0.4000
            33  O2b O    -2.9793    2.0414
            34  R   R     0.8345    1.3035
            35  P1b P    -2.9793    2.7862
            36  O2b O    -2.9793    3.5345
            37  O1c O    -3.7241    2.7931
            38  O3b O    -2.2310    2.7862
            39  C1y C    -2.5345    4.1379
            40  C1y C    -2.7621    4.8517
            41  C1y C    -1.7862    4.1379
            42  O2x O    -2.1621    5.2897
            43  C1b C    -3.4724    5.0862
            44  C1y C    -1.5552    4.8517
            45  O1a O    -1.3448    3.5345
            46  O1a O    -4.0310    4.5897
            47  R   R    -0.8448    5.0862
BOND        51
            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   17  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   28  32 1 #Down
            32   30  33 1
            33   31  34 1 #Up
            34   33  35 1
            35   35  36 1
            36   35  37 1
            37   35  38 2
            38   39  36 1 #Down
            39   39  40 1
            40   39  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    5   9 1
            48   11  15 1
            49   12  13 1
            50   29  31 1
            51   42  44 1


entry: C04159
name: --- - tRNA containing N6-methyladenine
formula: C16H23N5O10PR(C5H8O6PR)n
kcf:
ATOM        46
            1   N4y N     3.2483   -2.6345
            2   C8y C     2.5310   -2.4069
            3   C1y C     2.1690   -3.6414
            4   C8x C     3.6862   -2.0310
            5   C8y C     2.5310   -1.6517
            6   N5x N     1.8724   -2.7897
            7   O2x O     1.5586   -3.2103
            8   C1y C     1.9379   -4.3586
            9   N5x N     3.2483   -1.4207
            10  C8y C     1.8724   -1.2759
            11  C8x C     1.2276   -2.4069
            12  C1y C     0.9586   -3.6414
            13  C1y C     1.1862   -4.3586
            14  O1a O     2.3138   -4.9172
            15  N5x N     1.2276   -1.6517
            16  N1b N     1.8690   -0.5276
            17  C1b C     0.2483   -3.4069
            18  O1a O     0.7448   -4.9621
            19  C1a C     2.5172   -0.1552
            20  O2b O    -0.7897   -1.9103
            21  P1b P    -0.8483   -1.1138
            22  O2b O    -0.8448   -0.3690
            23  O1c O    -1.5966   -1.1138
            24  O3b O    -0.1034   -1.1138
            25  C1y C    -0.4034    0.2345
            26  C1y C    -0.6310    0.9483
            27  C1y C     0.3483    0.2345
            28  O2x O    -0.0310    1.3862
            29  C1b C    -1.3414    1.1828
            30  C1y C     0.5793    0.9483
            31  O1a O     0.5862   -0.4172
            32  O2b O    -2.5241    1.9172
            33  R   R     1.2862    1.1828
            34  P1b P    -2.5276    2.6655
            35  O2b O    -2.5241    3.4138
            36  O1c O    -3.2759    2.6655
            37  O3b O    -1.7759    2.6655
            38  C1y C    -2.0828    4.0172
            39  C1y C    -2.3069    4.7310
            40  C1y C    -1.3310    4.0172
            41  O2x O    -1.7069    5.1655
            42  C1b C    -3.0172    4.9621
            43  C1y C    -1.1000    4.7310
            44  O1a O    -0.8034    3.3897
            45  O1a O    -3.5759    4.4655
            46  R   R    -0.3897    4.9621
BOND        50
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   16  19 1
            19   17  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: C04160
name: --- - tRNA containing N7-methylguanine
formula: C16H25N5O11PR(C5H8O6PR)n
kcf:
ATOM        47
            1   N4y N     3.3310   -2.0103
            2   C8y C     2.6207   -1.7862
            3   C1y C     2.0759   -3.7138
            4   C8x C     3.7690   -1.4138
            5   C8y C     2.6207   -1.0345
            6   N5x N     1.9724   -2.1655
            7   O2x O     1.4724   -3.2793
            8   C1y C     1.8483   -4.4241
            9   N4y N     3.3345   -0.8034
            10  C8y C     1.9724   -0.6655
            11  C8y C     1.3276   -1.7862
            12  C1y C     0.8759   -3.7138
            13  C1y C     1.1000   -4.4241
            14  O1a O     2.3448   -5.1000
            15  C1a C     3.6276   -0.0310
            16  N4x N     1.3276   -1.0345
            17  O5x O     1.9690    0.0759
            18  N1a N     0.6793   -2.1586
            19  C1b C     0.1724   -3.4828
            20  O1a O     0.6655   -5.0207
            21  O2b O    -0.9103   -2.0035
            22  P1b P    -0.9172   -1.2034
            23  O2b O    -0.9138   -0.4655
            24  O1c O    -1.6552   -1.2034
            25  O3b O    -0.1759   -1.2034
            26  C1y C    -0.4759    0.1345
            27  C1y C    -0.7000    0.8414
            28  C1y C     0.2724    0.1345
            29  O2x O    -0.1034    1.2759
            30  C1b C    -1.4034    1.0724
            31  C1y C     0.5000    0.8414
            32  O1a O     0.5103   -0.5138
            33  O2b O    -2.5759    1.8069
            34  R   R     1.2034    1.0759
            35  P1b P    -2.5793    2.5448
            36  O2b O    -2.5759    3.2897
            37  O1c O    -3.3241    2.5483
            38  O3b O    -1.8414    2.5448
            39  C1y C    -2.1414    3.8828
            40  C1y C    -2.3621    4.5966
            41  C1y C    -1.3931    3.8828
            42  O2x O    -1.7690    5.0276
            43  C1b C    -3.0655    4.8276
            44  C1y C    -1.1655    4.5966
            45  O1a O    -0.9103    3.2655
            46  O1a O    -3.6241    4.3310
            47  R   R    -0.4621    4.8276
BOND        51
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 1
            18   12  19 1 #Up
            19   13  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   28  32 1 #Down
            32   30  33 1
            33   31  34 1 #Up
            34   33  35 1
            35   35  36 1
            36   35  37 1
            37   35  38 2
            38   39  36 1 #Down
            39   39  40 1
            40   39  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    5   9 1
            48   11  16 1
            49   12  13 1
            50   29  31 1
            51   42  44 1


entry: C04164
name: --- - trans-Cinnamoyl beta-D-glucoside - 1-O-trans-Cinnamoyl-beta-D-glucopyranose
formula: C15H18O7
kcf:
ATOM        22
            1   C1y C    -0.4241    1.1517
            2   O2x O    -1.1414    1.5655
            3   C1y C    -0.4241    0.3241
            4   O7a O     0.2966    1.5621
            5   C1y C    -1.8552    1.1517
            6   C1y C    -1.1414   -0.0862
            7   O1a O     0.2931   -0.0862
            8   C7a C     1.0069    1.1483
            9   C1y C    -1.8552    0.3241
            10  C1b C    -2.5621    1.5655
            11  O1a O    -1.1414   -0.9103
            12  C2b C     1.0035    0.3207
            13  O7a O     1.7241    1.5552
            14  O1a O    -2.5621   -0.0862
            15  O1a O    -3.1931    1.0310
            16  C2b C     1.7172   -0.0931
            17  C8y C     1.7138   -0.9172
            18  C8x C     0.9966   -1.3241
            19  C8x C     2.4241   -1.3310
            20  C8x C     0.9931   -2.1483
            21  C8x C     2.4207   -2.1552
            22  C8x C     1.7035   -2.5655
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22    6   9 1
            23   21  22 1


entry: C04165
name: --- - (+)-Neomenthyl O-beta-D-glucoside
formula: C16H30O6
kcf:
ATOM        22
            1   C1y C    20.4914  -16.3434
            2   C1y C    21.6895  -17.0398
            3   O2a O    19.2932  -17.4223
            4   C1x C    20.4914  -14.9633
            5   C1x C    22.8689  -16.3434
            6   C1c C    21.6959  -18.3373
            7   C1y C    17.7563  -18.0811
            8   C1y C    21.6895  -14.2796
            9   C1x C    22.8689  -14.9633
            10  C1a C    22.8753  -19.0147
            11  C1a C    20.5165  -19.0211
            12  O2x O    16.5644  -17.3974
            13  C1y C    17.7563  -19.4486
            14  C1a C    21.6959  -12.9183
            15  C1y C    15.3850  -18.0811
            16  C1y C    16.5644  -20.1324
            17  O1a O    18.9607  -20.4273
            18  C1y C    15.3850  -19.4486
            19  C1b C    14.2119  -17.3974
            20  O1a O    16.5644  -21.4938
            21  O1a O    14.2119  -20.1324
            22  O1a O    13.1706  -18.2819
BOND        23
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Down
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1 #Up
            20   18  21 1 #Down
            21   19  22 1
            22    8   9 1
            23   16  18 1


entry: C04166
name: --- - (+/-)-6-Hydroxy-3-oxo-alpha-ionol
formula: C13H20O3
kcf:
ATOM        16
            1   C1z C    17.4129  -16.8917
            2   C1z C    17.4129  -18.3126
            3   C2y C    16.1857  -16.1942
            4   C2b C    18.6336  -16.1876
            5   O1a O    17.4129  -15.4901
            6   C1x C    16.1857  -19.0297
            7   C1a C    17.4129  -19.7206
            8   C1a C    18.6788  -18.7519
            9   C2x C    14.9650  -16.8917
            10  C1a C    16.1652  -14.8001
            11  C2b C    19.8480  -16.8851
            12  C5x C    14.9650  -18.3126
            13  C1c C    21.0623  -16.1812
            14  O5x O    13.7443  -19.0102
            15  C1a C    21.0623  -14.7796
            16  O1a O    22.2830  -16.8788
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 2
            9     3  10 1
            10    4  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1
            16    9  12 1


entry: C04167
name: --- - (+/-)-trans-Acenaphthene-1,2-diol
formula: C12H10O2
kcf:
ATOM        14
            1   C8y C    17.9900  -17.7315
            2   C8y C    16.8319  -17.0673
            3   C8y C    19.1541  -17.0489
            4   C8y C    17.9900  -19.0726
            5   C1y C    16.8197  -15.6563
            6   C8x C    15.6800  -17.7315
            7   C1y C    19.2119  -15.7081
            8   C8x C    20.3244  -17.7255
            9   C8x C    16.8319  -19.7490
            10  C8x C    19.1663  -19.7430
            11  O1a O    15.8750  -14.7239
            12  C8x C    15.6800  -19.0726
            13  O1a O    20.1384  -14.6934
            14  C8x C    20.3060  -19.0664
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    5   7 1
            15    9  12 2
            16   10  14 2


entry: C04170
formula: C20H30N2O3
name:
--- 
- 13-(2-Methylcrotonoyl)oxylupanine
- 13-(2-Methylcrotonoyl)oxylupinine
- (+)-13alpha-Tigloyloxylupanine

kcf:
ATOM        25
            1   C1y C     5.8613   -6.5454
            2   C1x C     6.5648   -6.1378
            3   C1y C     5.1469   -6.9661
            4   C1x C     6.5820   -6.9557
            5   N1y N     7.2759   -6.5454
            6   N1y N     5.1469   -7.7875
            7   C1x C     4.4323   -6.5592
            8   C1y C     6.5648   -7.7841
            9   C1y C     7.2759   -7.3703
            10  C1x C     7.9939   -6.1240
            11  C1x C     5.8682   -8.2055
            12  C5x C     4.4323   -8.2089
            13  C1x C     3.7247   -6.9661
            14  C1x C     7.9973   -7.7806
            15  C1x C     8.7152   -6.5419
            16  C1x C     3.7247   -7.7875
            17  O5x O     4.4289   -9.0234
            18  C1y C     8.7221   -7.3737
            19  O7a O     9.4405   -7.7867
            20  C7a C    10.1542   -7.3708
            21  C2c C    10.8708   -7.7792
            22  C2b C    11.5833   -7.3667
            23  C1a C    12.3000   -7.7750
            24  O7a O    10.1502   -6.5417
            25  C1a C    10.8726   -8.6083
BOND        28
            1     8   4 1 #Up
            2     5   9 1
            3     5  10 1
            4     6  11 1
            5     6  12 1
            6     7  13 1
            7     9  14 1
            8    10  15 1
            9    12  16 1
            10   12  17 2
            11   14  18 1
            12    8   9 1
            13    8  11 1
            14   13  16 1
            15   15  18 1
            16   18  19 1 #Down
            17    1   2 1
            18   19  20 1
            19    1   3 1
            20   20  21 1
            21    1   4 1 #Up
            22   21  22 2
            23    2   5 1
            24   22  23 1
            25    3   6 1
            26   20  24 2
            27    3   7 1
            28   21  25 1


entry: C04171
name: --- - 2,3-Dihydro-2,3-dihydroxybenzoate - 2,3-Dihydroxy-2,3-dihydrobenzoate
formula: C7H8O4
kcf:
ATOM        11
            1   C2y C    17.4083  -16.8477
            2   C1y C    18.6311  -17.5457
            3   C6a C    17.4018  -15.4520
            4   C2x C    16.1980  -17.5457
            5   C1y C    18.6311  -18.9479
            6   O1a O    19.8349  -16.8414
            7   O6a O    18.6118  -14.7605
            8   O6a O    16.1917  -14.7668
            9   C2x C    16.1980  -18.9479
            10  C2x C    17.4083  -19.6650
            11  O1a O    19.8349  -19.6457
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 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    9  10 2


entry: C04175
name: --- - 2-Deoxy-D-ribose 1,5-bisphosphate
formula: C5H12O10P2
kcf:
ATOM        17
            1   P1b P    22.0325  -17.2137
            2   O2b O    20.6361  -17.2137
            3   O1c O    23.4288  -17.2137
            4   O1c O    22.0259  -15.8108
            5   O3b O    22.0259  -18.6098
            6   C1y C    19.3042  -17.6510
            7   O2x O    18.1654  -16.8405
            8   C1x C    18.8731  -18.9895
            9   C1y C    17.0392  -17.6510
            10  C1y C    17.4639  -18.9895
            11  C1b C    15.7138  -17.2137
            12  O1a O    16.6403  -20.1220
            13  O2b O    15.4242  -15.8431
            14  P1b P    14.0215  -15.8431
            15  O1c O    12.6188  -15.8431
            16  O1c O    14.0215  -14.4402
            17  O3b O    14.0150  -17.2392
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1 #Up
            11   10  12 1 #Down
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17    9  10 1


entry: C04178
name: --- - 3,5-Dibromo-4-hydroxybenzonitrile
formula: C7H3Br2NO
kcf:
ATOM        11
            1   C8y C    17.9837  -16.5073
            2   C8x C    16.7813  -17.2045
            3   C8x C    19.2052  -17.2045
            4   C3b C    17.9837  -15.1195
            5   C8y C    16.7813  -18.6114
            6   C8y C    19.2052  -18.6114
            7   N3a N    18.0091  -13.6934
            8   C8y C    17.9837  -19.3212
            9   X   Br   15.3625  -19.3721
            10  X   Br   20.4075  -19.3021
            11  O1a O    17.9837  -20.7091
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 3
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    6   8 1


entry: C04181
formula: C5H8O4
name:
--- 
- 3-Hydroxy-3-methyl-2-oxobutanoic acid
- 3-Hydroxy-3-methyl-2-oxobutanoate
- 2-Oxo-3-hydroxyisovalerate

kcf:
ATOM        9
            1   C5a C    22.1540  -16.4969
            2   C1d C    20.9486  -15.7942
            3   C6a C    23.3595  -15.7942
            4   O5a O    22.1477  -17.8957
            5   C1a C    19.7430  -16.4969
            6   C1a C    20.1695  -14.6459
            7   O1a O    21.5131  -14.5805
            8   O6a O    24.5714  -16.4969
            9   O6a O    23.3531  -14.3889
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2


entry: C04184
name: --- - 4-Hydroxy-4-methyl-2-oxoglutarate
formula: C6H8O6
kcf:
ATOM        12
            1   C1d C    16.8060  -16.8844
            2   C6a C    15.5957  -17.5798
            3   C1b C    18.0231  -17.5798
            4   C1a C    16.8060  -15.4806
            5   O1a O    16.8060  -18.2815
            6   O6a O    14.3851  -16.8779
            7   O6a O    15.6020  -19.0534
            8   C5a C    19.2334  -16.8844
            9   C6a C    20.4440  -17.5798
            10  O5a O    19.2334  -15.4806
            11  O6a O    20.4440  -19.0534
            12  O6a O    21.6545  -16.8779
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 2


entry: C04185
name: --- - 5,6-Dihydroxyindole-2-carboxylate - DHICA
formula: C9H7NO4
kcf:
ATOM        14
            1   C8y C    17.4600  -15.9126
            2   C8y C    17.4600  -17.2538
            3   C8x C    19.7828  -15.9126
            4   C8x C    16.2956  -15.2480
            5   N4x N    18.6244  -17.9244
            6   C8x C    16.2956  -17.9306
            7   C8y C    19.7828  -17.2538
            8   C8y C    15.1494  -15.9126
            9   C8y C    15.1494  -17.2538
            10  C6a C    20.9290  -17.9122
            11  O1a O    14.0032  -15.2480
            12  O1a O    13.9972  -17.9062
            13  O6a O    20.9290  -19.2414
            14  O6a O    22.0752  -17.2416
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14    5   7 1
            15    8   9 1


entry: C04186
name: --- - 5-Carboxymethyl-2-hydroxymuconate
formula: C8H8O7
kcf:
ATOM        15
            1   C2c C    -0.5241   -0.1345
            2   C2b C     0.1897    0.2793
            3   C1b C    -1.2379    0.2759
            4   C6a C    -0.5207   -0.9586
            5   C2b C     0.9103   -0.1310
            6   C6a C    -1.9517   -0.1379
            7   O6a O    -1.2345   -1.3724
            8   O6a O     0.1897   -1.3724
            9   C2c C     1.6276    0.2862
            10  O6a O    -2.6690    0.2724
            11  O6a O    -1.9517   -0.9621
            12  C6a C     1.6241    1.1172
            13  O1a O     2.3483   -0.1241
            14  O6a O     0.8621    1.4310
            15  O6a O     2.3414    1.5345
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 2


entry: C04187
name: --- - 5-Methyldeoxycytidine diphosphate
formula: C10H17N3O10P2
kcf:
ATOM        25
            1   C1y C    21.0735  -19.1496
            2   N4y N    21.8498  -17.0145
            3   O2x O    19.9651  -18.3545
            4   C1x C    20.6539  -20.4521
            5   C8y C    20.6727  -16.3194
            6   C8x C    23.0459  -16.3194
            7   C1y C    18.8756  -19.1496
            8   C1y C    19.2825  -20.4521
            9   N5x N    20.6727  -14.9419
            10  O5x O    19.4892  -16.9956
            11  C8y C    23.0459  -14.9419
            12  C1b C    17.5794  -18.7240
            13  O1a O    18.4812  -21.5478
            14  C8y C    21.8498  -14.2593
            15  C1a C    24.2229  -14.2593
            16  O2b O    17.3040  -17.3902
            17  N1a N    21.8436  -12.9007
            18  P1b P    15.9326  -17.3839
            19  O2c O    14.5802  -17.3902
            20  O1c O    15.9326  -16.0251
            21  O3b O    15.9264  -18.7489
            22  P1b P    13.2088  -17.3839
            23  O1c O    11.8500  -17.3839
            24  O1c O    13.2088  -16.0251
            25  O3b O    13.2027  -18.7489
BOND        26
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 2
            14   11  15 1
            15   12  16 1
            16   14  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25    7   8 1
            26   11  14 1


entry: C04188
formula: C6H13O7PS
name:
--- 
- S-Methyl-5-thio-D-ribose 1-phosphate
- S-Methyl-5-thio-alpha-D-ribose 1-phosphate
- S-Methyl-5-thio-5-deoxy-D-ribose 1-phosphate

kcf:
ATOM        15
            1   C1y C    18.5295  -17.1437
            2   O2x O    17.3846  -16.3267
            3   C1y C    18.0921  -18.4813
            4   O2b O    19.8544  -16.7063
            5   C1y C    16.2656  -17.1437
            6   C1y C    16.6901  -18.4813
            7   O1a O    18.9153  -19.6133
            8   P1b P    21.2499  -16.6998
            9   C1b C    14.9342  -16.7063
            10  O1a O    15.8605  -19.6133
            11  O1c O    22.6521  -16.6998
            12  O1c O    21.2499  -15.3041
            13  O3b O    21.2499  -18.1018
            14  S2a S    14.6513  -15.3364
            15  C1a C    13.3200  -14.8990
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Up
            9     6  10 1 #Down
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   14  15 1
            15    5   6 1


entry: C04191
name: --- - Dihydrostreptomycin 3''-phosphate
formula: C21H42N7O15P
kcf:
ATOM        44
            1   C1y C     0.2655   -0.2690
            2   C1y C     0.4862    0.4138
            3   C1z C    -0.4517   -0.2690
            4   O2a O     0.6483   -1.0966
            5   O2a O     1.1517    0.9862
            6   O2x O    -0.0931    0.8310
            7   C1y C    -0.6690    0.4138
            8   C1b C    -1.1621   -0.5552
            9   O1a O    -0.6448   -0.9552
            10  C1y C    -0.0793   -1.9793
            11  C1y C     1.1517    1.6965
            12  C1a C    -1.3448    0.6379
            13  O1a O    -1.7241   -0.1138
            14  C1y C    -0.0793   -2.7000
            15  O2x O    -0.7069   -1.6241
            16  C1y C     0.5345    2.0621
            17  C1y C     1.7793    2.0621
            18  C1y C    -0.7069   -3.0655
            19  N1b N     0.5379   -3.0552
            20  C1y C    -1.3241   -1.9793
            21  C1y C     0.5345    2.7828
            22  N1b N    -0.2897    1.6724
            23  C1y C     1.7793    2.7828
            24  O1a O     2.3966    1.7069
            25  C1y C    -1.3241   -2.7000
            26  O2b O    -0.7069   -3.7793
            27  C1a C     1.4759   -2.4966
            28  C1b C    -1.9414   -1.6241
            29  C1y C     1.1517    3.1379
            30  O1a O     0.0207    3.3517
            31  C2c C    -0.9069    2.0310
            32  O1a O     2.3966    3.1414
            33  O1a O    -1.9414   -3.0552
            34  P1b P    -0.7103   -4.4897
            35  O1a O    -2.0310   -0.9828
            36  N1b N     1.1517    3.8517
            37  N1a N    -0.9034    2.7448
            38  N2a N    -1.5241    1.6793
            39  O1c O    -1.4207   -4.4897
            40  O1c O     0.0034   -4.4931
            41  O3b O    -0.7103   -5.2035
            42  C2c C     1.7690    4.2103
            43  N1a N     2.3862    3.8552
            44  N2a N     1.7655    4.9241
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     3   9 1
            9    10   4 1 #Up
            10   11   5 1 #Down
            11    7  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1 #Down
            28   21  29 1
            29   21  30 1 #Down
            30   22  31 1
            31   23  32 1 #Down
            32   25  33 1 #Up
            33   26  34 1
            34   28  35 1
            35   29  36 1 #Up
            36   31  37 1
            37   31  38 2
            38   34  39 1
            39   34  40 1
            40   34  41 2
            41   36  42 1
            42   42  43 1
            43   42  44 2
            44    6   7 1
            45   20  25 1
            46   23  29 1


entry: C04193
name: --- - Flavonol 3-O-D-xylosylgalactoside
formula: C26H30O15
kcf:
ATOM        41
            1   C1y C     1.6035    1.1035
            2   C1y C     1.6103    0.3138
            3   C8y C     0.9552    1.4793
            4   O2x O     2.2655    1.4828
            5   C5x C     2.2586   -0.0414
            6   O2a O     0.9621   -0.0276
            7   C8x C     0.9586    2.2241
            8   C8x C     0.3034    1.1069
            9   C8y C     2.9241    1.0966
            10  C8y C     2.9241    0.3379
            11  O5x O     2.2759   -0.7621
            12  C1y C     0.3138   -0.4034
            13  C8y C     0.3138    2.6069
            14  C8x C    -0.3483    1.4828
            15  C8x C     3.5793    1.4724
            16  C8x C     3.5793   -0.0448
            17  O2x O    -0.3414   -0.0276
            18  C1y C     0.3138   -1.1552
            19  C8y C    -0.3414    2.2345
            20  O1a O     0.3241    3.3138
            21  C8y C     4.2310    1.0966
            22  C8x C     4.2310    0.3379
            23  C1y C    -0.9897   -0.4034
            24  C1y C    -0.3414   -1.5310
            25  O1a O     0.9621   -1.5310
            26  O1a O    -0.9862    2.6138
            27  O1a O     4.8793    1.4724
            28  C1y C    -0.9897   -1.1552
            29  C1b C    -1.6345   -0.0276
            30  O1a O    -0.3414   -2.2793
            31  O1a O    -1.6345   -1.5310
            32  O2a O    -2.2103   -0.5138
            33  C1y C    -2.8621   -0.8862
            34  C1y C    -2.8621   -1.6345
            35  O2x O    -3.5103   -0.5138
            36  C1y C    -3.5103   -2.0138
            37  O1a O    -2.2103   -2.0138
            38  C1x C    -4.1655   -0.8862
            39  C1y C    -4.1655   -1.6345
            40  O1a O    -3.5103   -2.7621
            41  O1a O    -4.8103   -2.0138
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11   12   6 1 #Up
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 2
            19   13  20 1
            20   15  21 2
            21   16  22 2
            22   17  23 1
            23   18  24 1
            24   18  25 1 #Down
            25   19  26 1
            26   21  27 1
            27   23  28 1
            28   23  29 1 #Up
            29   24  30 1 #Up
            30   28  31 1 #Up
            31   29  32 1
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1 #Down
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Up
            40   39  41 1 #Down
            41    9  10 2
            42   14  19 1
            43   21  22 1
            44   24  28 1
            45   38  39 1


entry: C04194
name: --- - Flavonol 3-O-[beta-L-rhamnosyl-(1->6)-beta-D-glucoside]
formula: C27H30O12
comment: generic compound
kcf:
ATOM        39
            1   C8y C    25.8300  -18.6900
            2   C8y C    25.8300  -20.1600
            3   C8y C    27.0200  -17.9900
            4   O2x O    24.6400  -17.9900
            5   C8y C    24.6400  -20.8600
            6   O2a O    27.0200  -20.7900
            7   C8x C    27.0200  -16.5900
            8   C8x C    28.2800  -18.6900
            9   C8y C    23.3800  -18.6900
            10  C8y C    23.3800  -20.1600
            11  O5x O    24.6400  -22.1900
            12  C1y C    28.2800  -21.4900
            13  C8x C    28.2800  -15.8900
            14  C8x C    29.4700  -17.9900
            15  C8x C    22.1200  -17.9900
            16  C8x C    22.1200  -20.8600
            17  O2x O    29.4700  -20.7900
            18  C1y C    28.2800  -22.9600
            19  C8x C    29.4700  -16.5900
            20  C8x C    20.9300  -18.6900
            21  C8x C    20.9300  -20.1600
            22  C1y C    30.6600  -21.4900
            23  C1y C    29.4700  -23.5900
            24  O1a O    27.0200  -23.5900
            25  C1y C    30.6600  -22.9600
            26  C1b C    31.8500  -20.7900
            27  O1a O    29.4700  -24.9900
            28  O1a O    31.8500  -23.5900
            29  O2a O    32.9700  -21.7000
            30  C1y C    34.1600  -22.4000
            31  C1y C    34.1600  -23.8000
            32  O2x O    35.4200  -21.7000
            33  C1y C    35.4200  -24.5000
            34  O1a O    32.9700  -24.5000
            35  C1y C    36.6100  -22.4000
            36  C1y C    36.6100  -23.8000
            37  O1a O    35.4200  -25.9000
            38  C1a C    37.8000  -21.7000
            39  O1a O    37.8000  -24.5000
BOND        43
            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    5  11 2
            11   12   6 1 #Down
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1 #Down
            27   25  28 1 #Up
            28   26  29 1
            29   30  29 1 #Down
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   33  36 1
            36   33  37 1 #Up
            37   35  38 1 #Up
            38   36  39 1 #Down
            39    9  10 2
            40   14  19 1
            41   20  21 1
            42   23  25 1
            43   35  36 1


entry: C04197
name: --- - Indole-3-acetyl-beta-1-D-glucoside
formula: C16H19NO7
kcf:
ATOM        24
            1   C8y C    22.1783  -15.6365
            2   C8y C    19.8084  -15.6365
            3   C8y C    22.1783  -17.0024
            4   C8x C    23.3695  -14.9566
            5   C1b C    18.8478  -14.6761
            6   C8x C    19.8084  -17.0024
            7   N4x N    20.9933  -17.6946
            8   C8x C    23.3695  -17.7009
            9   C8x C    24.5421  -15.6365
            10  C7a C    17.5382  -15.0253
            11  C8x C    24.5421  -17.0024
            12  O7a O    17.1889  -16.3350
            13  O7a O    16.5778  -14.0647
            14  C1y C    16.0164  -17.0149
            15  O2x O    14.8313  -16.3350
            16  C1y C    16.0164  -18.3683
            17  C1y C    13.6526  -17.0149
            18  C1y C    14.8313  -19.0543
            19  O1a O    17.1889  -19.0543
            20  C1y C    13.6526  -18.3683
            21  C1b C    12.4864  -16.3350
            22  O1a O    14.8376  -20.4076
            23  O1a O    12.4864  -19.0543
            24  O1a O    11.4511  -17.2019
BOND        26
            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 2
            13   14  12 1 #Up
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1 #Up
            22   20  23 1 #Down
            23   21  24 1
            24    6   7 1
            25    9  11 1
            26   18  20 1


entry: C04199
name: --- - Isovitexin 2''-O-beta-D-glucoside
formula: C27H30O15
kcf:
ATOM        42
            1   C8y C    -0.7000    0.8483
            2   C1y C    -1.4138    0.4379
            3   C8y C    -0.0103    0.4448
            4   C8y C    -0.7276    1.7069
            5   C1y C    -1.4138   -0.3862
            6   O2x O    -2.1276    0.8517
            7   C8y C     0.7241    0.8621
            8   O1a O    -0.0103   -0.3897
            9   C8x C    -0.0103    2.1345
            10  O1a O    -1.4517    2.1034
            11  O2a O    -0.7000   -0.8000
            12  C1y C    -2.1276   -0.8000
            13  C1y C    -2.8414    0.4379
            14  C8y C     0.7241    1.7069
            15  C8y C     1.4586    0.4345
            16  C1y C    -0.6862   -1.6207
            17  C1y C    -2.8414   -0.3862
            18  O1a O    -2.1241   -1.6241
            19  C1b C    -3.5586    0.8517
            20  O2x O     1.4621    2.1310
            21  C8x C     2.1966    0.8552
            22  O5x O     1.4552   -0.4034
            23  O2x O    -1.3931   -2.0448
            24  C1y C     0.0345   -2.0207
            25  O1a O    -3.5586   -0.8000
            26  O1a O    -4.2724    0.4379
            27  C8y C     2.2000    1.7103
            28  C1y C    -1.3793   -2.8724
            29  C1y C     0.0517   -2.8483
            30  O1a O     0.7414   -1.6000
            31  C8y C     2.9207    2.1276
            32  C1y C    -0.6586   -3.2690
            33  C1b C    -2.0862   -3.2966
            34  O1a O     0.7724   -3.2448
            35  C8x C     2.9207    2.9621
            36  C8x C     3.6414    1.7138
            37  O1a O    -0.6448   -4.1000
            38  O1a O    -2.0724   -4.1207
            39  C8x C     3.6448    3.3828
            40  C8x C     4.3621    2.1241
            41  C8y C     4.3621    2.9586
            42  O1a O     5.0897    3.3724
BOND        46
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15   16  11 1 #Up
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1 #Up
            19   14  20 1
            20   15  21 1
            21   15  22 2
            22   16  23 1
            23   16  24 1
            24   17  25 1 #Down
            25   19  26 1
            26   20  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 1 #Up
            34   31  35 1
            35   31  36 2
            36   32  37 1 #Down
            37   33  38 1
            38   35  39 2
            39   36  40 1
            40   39  41 1
            41   41  42 1
            42    9  14 2
            43   13  17 1
            44   21  27 2
            45   29  32 1
            46   40  41 2


entry: C04201
name: --- - L-Tyrosine methyl ester 4-sulfate
formula: C10H13NO6S
kcf:
ATOM        18
            1   C8y C    18.1015  -16.3025
            2   C1b C    19.2838  -15.6133
            3   C8x C    18.1015  -17.6806
            4   C8x C    16.9066  -15.6133
            5   C1c C    20.3395  -16.5173
            6   C8x C    16.9066  -18.3760
            7   C8x C    15.7245  -16.3025
            8   C7a C    21.6355  -16.0559
            9   N1a N    20.3459  -17.9399
            10  C8y C    15.7245  -17.6742
            11  O7a O    22.7482  -16.8651
            12  O7a O    21.5972  -14.7345
            13  O2a O    14.5296  -18.3760
            14  C1a C    24.2718  -15.8978
            15  S4a S    13.1513  -18.3696
            16  O1d O    13.1577  -16.9914
            17  O3c O    11.7794  -18.3696
            18  O3c O    13.1451  -19.7415
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 2
            17   15  18 2
            18    7  10 2


entry: C04202
name: --- - Long-chain-fatty-acyl ethyl ester
formula: C3H5O2R
kcf:
ATOM        6
            1   O7a O    17.4656  -17.8379
            2   C7a C    17.4710  -16.6437
            3   C1b C    18.8581  -18.5094
            4   O7a O    18.5058  -16.0381
            5   R   R    15.9576  -16.1318
            6   C1a C    20.1020  -17.7390
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1


entry: C04203
formula: C8H12N2
name:
--- 
- N,N-Dimethyl-1,4-phenylenediamine
- N,N-Dimethyl-p-phenylenediamine
- p-Amino-N,N-dimethylaniline

kcf:
ATOM        10
            1   C8y C    19.0445  -17.2072
            2   N1c N    20.4345  -17.2072
            3   C8x C    18.3463  -18.4370
            4   C8x C    18.3463  -15.9967
            5   C1a C    21.1390  -18.4049
            6   C1a C    21.1262  -15.9967
            7   C8x C    16.9565  -18.3798
            8   C8x C    16.9309  -16.0158
            9   C8y C    16.2327  -17.2391
            10  N1a N    14.8427  -17.2519
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2


entry: C04204
name: --- - N-(2,3-Dihydroxybenzoyl)-L-serine - 2,3-Dihydroxy-N-benzoyl-L-serine
formula: C10H11NO6
kcf:
ATOM        17
            1   C8y C     4.5629  -12.9637
            2   C8y C     5.2799  -13.3728
            3   C5a C     4.5629  -12.1487
            4   C8x C     3.8605  -13.3728
            5   C8y C     5.2799  -14.1982
            6   O1a O     5.9865  -12.9637
            7   N1b N     5.3951  -11.6974
            8   O5a O     3.8529  -11.7395
            9   C8x C     3.8605  -14.1982
            10  C8x C     4.5629  -14.6142
            11  O1a O     5.9900  -14.6039
            12  C1c C     5.4061  -10.8163
            13  C1b C     4.7383  -10.3546
            14  C6a C     6.1714  -10.5471
            15  O1a O     3.9654  -10.6383
            16  O6a O     6.8359  -11.0156
            17  O6a O     6.1714   -9.7391
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11   12   7 1 #Up
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17    9  10 2


entry: C04205
name: --- - N-(3,4-Dichlorophenyl)-malonamate
formula: C9H7Cl2NO3
kcf:
ATOM        15
            1   C8y C     0.0483   -0.4241
            2   C8x C     0.6897   -0.8034
            3   C8x C    -0.6069   -0.7931
            4   N1b N     0.0552    0.3276
            5   C8y C     0.6828   -1.5552
            6   C8x C    -0.6207   -1.5414
            7   C5a C     0.0517    1.0759
            8   C8y C     0.0276   -1.9207
            9   X   Cl    1.3310   -1.9345
            10  C1b C    -0.5966    1.4483
            11  O5a O     0.7034    1.4483
            12  X   Cl    0.0241   -2.6724
            13  C6a C    -0.5966    2.2000
            14  O6a O     0.0552    2.5724
            15  O6a O    -1.2483    2.5724
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12   10  13 1
            13   13  14 1
            14   13  15 2
            15    6   8 1


entry: C04207
name: --- - N-Benzoyl-4-hydroxyanthranilate
formula: C14H11NO4
kcf:
ATOM        19
            1   C8y C    16.0591  -16.9317
            2   C8y C    14.8525  -16.2430
            3   N1b N    17.6447  -16.1925
            4   C8x C    16.0591  -18.3215
            5   C8x C    13.6648  -16.9317
            6   C6a C    14.8525  -14.8659
            7   C5a C    18.8324  -15.5040
            8   C8y C    14.8525  -19.0228
            9   C8x C    13.6648  -18.3215
            10  O6a O    16.0402  -14.1836
            11  O6a O    13.6585  -14.1898
            12  C8y C    20.0202  -16.1925
            13  O5a O    18.8324  -14.1266
            14  O1a O    14.8525  -20.3935
            15  C8x C    20.0202  -17.5760
            16  C8x C    21.2141  -15.5040
            17  C8x C    21.2141  -18.2836
            18  C8x C    22.4207  -16.1925
            19  C8x C    22.4207  -17.5760
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14   12  15 1
            15   12  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19    8   9 2
            20   18  19 2


entry: C04208
name: --- - N-Benzoyl-4-O-methoxyanthranilate
formula: C15H13NO4
kcf:
ATOM        20
            1   C8y C    16.0374  -16.5706
            2   C8y C    14.8293  -15.8812
            3   N1b N    17.6248  -15.8306
            4   C8x C    16.0374  -17.9620
            5   C8x C    13.6404  -16.5706
            6   C6a C    14.8293  -14.5087
            7   C5a C    18.8138  -15.1413
            8   C8y C    14.8293  -18.6640
            9   C8x C    13.6404  -17.9620
            10  O6a O    16.0183  -13.8195
            11  O6a O    13.6278  -13.8257
            12  C8y C    20.0027  -15.8306
            13  O5a O    18.8138  -13.7625
            14  O2a O    14.8230  -20.0363
            15  C8x C    20.0027  -17.2157
            16  C8x C    21.1981  -15.1413
            17  C1a C    13.6340  -20.7257
            18  C8x C    21.1981  -17.9240
            19  C8x C    22.3996  -15.8306
            20  C8x C    22.3996  -17.2157
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   18  20 1
            20    8   9 2
            21   19  20 2


entry: C04209
name: --- - N3-Oxalyl-L-2,3-diaminopropanoate - L-alpha-Amino-beta-oxalylaminopropionic acid
formula: C5H8N2O5
kcf:
ATOM        12
            1   C1c C    19.9533  -16.7837
            2   C6a C    21.1251  -17.4631
            3   C1b C    18.7754  -17.4631
            4   N1a N    19.9533  -15.4250
            5   O6a O    21.1251  -18.8157
            6   O6a O    22.2969  -16.7837
            7   N1b N    17.2296  -16.7276
            8   C5a C    15.7586  -16.7276
            9   C6a C    15.0917  -17.9056
            10  O5a O    15.0669  -15.5558
            11  O6a O    13.7268  -17.9119
            12  O6a O    15.7774  -19.0774
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 2


entry: C04210
name: --- - N5-(L-1-Carboxyethyl)-L-ornithine
formula: C8H16N2O4
kcf:
ATOM        14
            1   O6a O    12.5532  -17.5933
            2   C6a C    13.7657  -16.8933
            3   C1c C    14.9781  -17.5933
            4   C1b C    16.1905  -16.8933
            5   C1b C    17.4030  -17.5933
            6   C1b C    18.6154  -16.8933
            7   N1b N    19.8278  -17.5933
            8   C1c C    21.0403  -16.8933
            9   C6a C    22.2527  -17.5933
            10  O6a O    23.4652  -16.8933
            11  O6a O    13.7657  -15.4933
            12  N1a N    14.9781  -18.9933
            13  C1a C    21.0403  -15.4933
            14  O6a O    22.2527  -18.9933
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11    3  12 1 #Down
            12    8  13 1 #Up
            13    9  14 2


entry: C04211
name: --- - N6-[(Indole-3-yl)acetyl]-L-lysine
formula: C16H21N3O3
kcf:
ATOM        22
            1   C8y C    13.4762  -14.4517
            2   C8y C    15.7940  -14.4517
            3   C8y C    13.4762  -15.7900
            4   C8x C    12.3203  -13.7885
            5   C8x C    15.7940  -15.7900
            6   C1b C    16.7307  -13.5147
            7   N4x N    14.6381  -16.4591
            8   C8x C    12.3203  -16.4653
            9   C8x C    11.1706  -14.4517
            10  C5a C    18.0022  -13.8616
            11  C8x C    11.1706  -15.7900
            12  N1b N    18.6045  -15.4371
            13  O5a O    19.1519  -13.2046
            14  C1b C    20.0888  -16.0820
            15  C1b C    20.4173  -17.3412
            16  C1b C    21.7313  -17.4568
            17  C1b C    22.0658  -18.7466
            18  C1c C    23.2947  -19.2150
            19  C6a C    23.6354  -20.4864
            20  N1a N    24.4566  -18.4788
            21  O6a O    24.8763  -20.9486
            22  O6a O    22.5647  -21.2286
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1 #Down
            20   19  21 1
            21   19  22 2
            22    5   7 1
            23    9  11 1


entry: C04212
name: --- - 3',5'-Cyclic nucleotide - Nucleoside 3',5'-cyclic phosphate
formula: C5H8O6PR
kcf:
ATOM        13
            1   C1y C     0.2966   -0.1655
            2   C1y C     0.0517    0.5966
            3   C1y C     1.1000   -0.1655
            4   O2x O    -0.3759   -0.7586
            5   O2x O     0.6931    1.0621
            6   C1x C    -0.7069    0.8483
            7   C1y C     1.3414    0.5966
            8   O1a O     1.5345   -0.8517
            9   P1b P    -1.3000   -0.4793
            10  O2x O    -1.3172    0.3000
            11  R   R     2.1034    0.8483
            12  O1c O    -1.3000   -1.3414
            13  O3b O    -2.1172   -0.4828
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 2
            13    5   7 1
            14    9  10 1


entry: C04213
formula: C16H31O11P2(C5H8)n(C12H20O11)n
name:
--- 
- Dolichyl diphosphooligosaccharide
- Oligosaccharide-diphosphodolichol
- Oligosaccharide-PP-Dol

kcf:
ATOM        58
            1   C1y C    -0.4966   -0.5069
            2   C1y C    -0.4966   -0.0172
            3   O2a O    -1.1793   -0.7138
            4   C1y C    -0.0724   -0.7552
            5   O2x O    -0.0724    0.2276
            6   C1b C    -0.9138    0.2276
            7   C1y C    -1.6965   -0.9621
            8   C1y C     0.3517   -0.5069
            9   O1a O    -0.0759   -1.2379
            10  C1y C     0.3517   -0.0172
            11  O1a O    -0.9138    0.7103
            12  O2x O    -2.1241   -0.7207
            13  C1y C    -1.6965   -1.4517
            14  O1a O     0.8103   -0.7759
            15  O2b O     0.6897    0.2241
            16  C1y C    -2.5414   -0.9621
            17  C1y C    -2.1241   -1.7000
            18  O1a O    -1.2345   -1.6897
            19  P1b P     0.6931    0.7586
            20  C1y C    -2.5414   -1.4517
            21  C1b C    -2.9621   -0.7207
            22  O1a O    -2.1241   -2.1862
            23  O2c O     0.6931    1.2931
            24  O1c O     1.2241    0.7586
            25  O3b O     0.1552    0.7621
            26  O2a O    -2.9621   -1.6931
            27  O1a O    -2.9621   -0.2345
            28  P1b P     0.6966    1.8276
            29  C1y C    -3.3862   -1.9379
            30  O2b O     1.2310    1.8207
            31  O1c O     0.6483    2.3276
            32  O3b O     0.1621    1.8276
            33  O2x O    -3.8103   -1.6931
            34  C1y C    -3.3862   -2.4276
            35  C1b C     1.6931    2.0897
            36  C1y C    -4.2276   -1.9379
            37  C1y C    -3.8103   -2.6759
            38  O1a O    -2.8517   -2.6621
            39  C1b C     2.1552    1.8207
            40  C1y C    -4.2276   -2.4276
            41  C1b C    -4.6517   -1.6931
            42  O1a O    -3.7966   -3.1724
            43  C1c C     2.6172    2.0897
            44  O1a O    -4.6517   -2.6655
            45  O1a O    -4.6517   -1.2103
            46  C1b C     3.0793    1.8207
            47  C1a C     2.6172    2.6207
            48  Z   *    -5.3897   -2.6621
            49  C1b C     3.5828    2.0897
            50  C2b C     4.0448    1.8207
            51  C2c C     4.5069    2.0897
            52  C1b C     4.9655    1.8207
            53  C1a C     4.5069    2.6207
            54  C1b C     5.5000    2.0897
            55  C2b C     5.9621    1.8207
            56  C2c C     6.4241    2.0897
            57  C1a C     6.8862    1.8207
            58  C1a C     6.4241    2.6207
BOND        60
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #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 1
            24   19  25 2
            25   20  26 1 #Down
            26   21  27 1
            27   23  28 1
            28   29  26 1 #Down
            29   28  30 1
            30   28  31 1
            31   28  32 2
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1 #Down
            38   35  39 1
            39   36  40 1
            40   36  41 1 #Up
            41   37  42 1 #Up
            42   39  43 1
            43   40  44 1 #Down
            44   41  45 1
            45   43  46 1
            46   43  47 1
            47   44  48 1
            48   46  49 1
            49   49  50 1
            50   50  51 2
            51   51  52 1
            52   51  53 1
            53   52  54 1
            54   54  55 1
            55   55  56 2
            56   56  57 1
            57   56  58 1
            58    8  10 1
            59   17  20 1
            60   37  40 1


entry: C04215
name: --- - Phospholipid methylene fatty acid
formula: C8H10O8PR3
kcf:
ATOM        20
            1   P1b P     0.7414   -1.5035
            2   O2b O    -0.1793   -0.9724
            3   O2b O     0.2138   -2.3034
            4   O1c O     1.2586   -0.6655
            5   O3b O     1.7207   -2.0862
            6   C1b C    -0.1793   -0.2034
            7   R   R    -0.5724   -2.2966
            8   C1c C    -0.8448    0.1793
            9   O7a O    -1.5138   -0.2034
            10  C1b C    -0.8448    0.9483
            11  C7a C    -2.1793    0.1793
            12  O7a O    -0.1793    1.3345
            13  O7a O    -2.8448   -0.2034
            14  R   R    -2.1759    0.9483
            15  C7a C     0.4862    0.9483
            16  C2c C     1.1517    1.3345
            17  O7a O     0.4862    0.1793
            18  C2b C     1.8172    0.9483
            19  C1a C     1.1517    2.1069
            20  R   R     2.4862    1.3345
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 2
            18   16  19 1
            19   18  20 1


entry: C04216
name: --- - all-trans-Heptaprenyl diphosphate
formula: C35H60O7P2
kcf:
ATOM        44
            1   C1b C    -0.5368   -5.8494
            2   C2b C    18.1147   -6.2341
            3   C2c C    18.8625   -5.8424
            4   C1b C    17.3668   -5.8424
            5   C1a C    19.6102   -6.2341
            6   C1a C    18.8625   -5.0549
            7   C2b C    15.1192   -6.2341
            8   C2c C    15.8670   -5.8424
            9   C1b C    14.3714   -5.8424
            10  C1b C    16.6190   -6.2341
            11  C1a C    15.8670   -5.0549
            12  C2b C    12.1197   -6.2341
            13  C2c C    12.8717   -5.8424
            14  C1b C    11.3677   -5.8424
            15  C1b C    13.6195   -6.2341
            16  C1a C    12.8717   -5.0549
            17  C2b C     9.1202   -6.2341
            18  C2c C     9.8721   -5.8424
            19  C1b C     8.3765   -5.8424
            20  C1b C    10.6199   -6.2341
            21  C1a C     9.8721   -5.0549
            22  C2b C     6.1248   -6.2341
            23  C2c C     6.8725   -5.8424
            24  C1b C     5.3770   -5.8424
            25  C1b C     7.6204   -6.2341
            26  C1a C     6.8725   -5.0549
            27  C2b C     3.1294   -6.2341
            28  C2c C     3.8772   -5.8424
            29  C1b C     2.3816   -5.8424
            30  C1b C     4.6292   -6.2341
            31  C1a C     3.8772   -5.0549
            32  C2b C     0.1745   -6.2326
            33  C2c C     0.9017   -5.8494
            34  C1b C     1.6246   -6.2326
            35  C1a C     0.9017   -5.0945
            36  O2b O    -1.1544   -6.2677
            37  P1b P    -2.0570   -6.2844
            38  O2c O    -2.8770   -6.2844
            39  O1c O    -2.0570   -5.4609
            40  O3b O    -2.0605   -7.1043
            41  P1b P    -3.6970   -6.2844
            42  O1c O    -4.5204   -6.2844
            43  O1c O    -3.6970   -5.4609
            44  O3b O    -3.7004   -7.1043
BOND        43
            1    23  25 1
            2    23  26 1
            3    25  19 1
            4     2   4 1
            5    27  28 2
            6     3   5 1
            7    27  29 1
            8    28  30 1
            9     3   6 1
            10   28  31 1
            11   30  24 1
            12    7   8 2
            13    1  32 1
            14   32  33 2
            15   33  34 1
            16   33  35 1
            17   34  29 1
            18    7   9 1
            19    8  10 1
            20    8  11 1
            21   10   4 1
            22   12  13 2
            23   12  14 1
            24   13  15 1
            25   13  16 1
            26   15   9 1
            27    1  36 1
            28   17  18 2
            29   17  19 1
            30   18  20 1
            31   18  21 1
            32   20  14 1
            33   22  23 2
            34   22  24 1
            35    2   3 2
            36   36  37 1
            37   37  38 1
            38   37  39 1
            39   37  40 2
            40   38  41 1
            41   41  42 1
            42   41  43 1
            43   41  44 2


