# compounds

entry: C03495
name: --- - Deoxy-5-methylcytidylate - 5-Methyldeoxycytidine 5'-phosphate
formula: C10H16N3O7P
kcf:
ATOM        21
            1   C1y C    20.0549  -16.7116
            2   N4y N    20.8222  -14.5842
            3   O2x O    18.9507  -15.9194
            4   C1x C    19.6370  -18.0092
            5   C8y C    19.6494  -13.8918
            6   C8x C    22.0139  -13.8918
            7   C1y C    17.8589  -16.7116
            8   C1y C    18.2706  -18.0092
            9   N5x N    19.6494  -12.5192
            10  O5x O    18.4702  -14.5655
            11  C8y C    22.0139  -12.5192
            12  C1b C    16.5675  -16.2812
            13  O1a O    17.4659  -18.8910
            14  C8y C    20.8222  -11.8393
            15  C1a C    23.1866  -11.8393
            16  O2b O    16.2930  -14.9585
            17  N1a N    20.8222  -10.4854
            18  P1b P    14.9330  -14.9524
            19  O1c O    13.6478  -15.0035
            20  O1c O    14.9330  -13.6685
            21  O3b O    14.8880  -16.2734
BOND        22
            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    7   8 1
            22   11  14 1


entry: C03497
name: --- - Ester of phosphinic acid
formula: PH2O2R
kcf:
ATOM        4
            1   O2b O    17.1273  -13.1243
            2   P1a P    17.1273  -14.5280
            3   R   R    18.4078  -12.3526
            4   O3b O    17.1273  -15.9251
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 2


entry: C03498
name: --- - Ester of phosphonic acid
formula: PH2O3R
kcf:
ATOM        5
            1   P1b P    18.0986  -17.5682
            2   O2b O    18.0986  -16.1720
            3   O1c O    16.6960  -17.5682
            4   O3b O    18.0986  -18.9710
            5   R   R    19.3083  -15.4706
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C03499
name: --- - Ethyl (R)-3-hydroxybutanoate
formula: C6H12O3
kcf:
ATOM        9
            1   C1b C    17.8039  -14.7917
            2   C7a C    19.0210  -14.0900
            3   C1c C    16.5935  -14.0900
            4   O7a O    20.2313  -14.7917
            5   O7a O    19.0210  -12.6927
            6   C1a C    15.3829  -14.7917
            7   O1a O    16.5935  -12.6927
            8   C1b C    20.2313  -16.1956
            9   C1a C    21.4419  -16.8973
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 1 #Up
            7     4   8 1
            8     8   9 1


entry: C03500
name: --- - Ethyl 3-oxobutanoate - Ethyl acetoacetate
formula: C6H10O3
kcf:
ATOM        9
            1   C1b C    17.8039  -14.7917
            2   C7a C    19.0210  -14.0900
            3   C5a C    16.5935  -14.0900
            4   O7a O    20.2313  -14.7917
            5   O7a O    19.0210  -12.6927
            6   C1a C    15.3829  -14.7917
            7   O5a O    16.5935  -12.6927
            8   C1b C    20.2313  -16.1956
            9   C1a C    21.4419  -16.8973
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     8   9 1


entry: C03502
name: --- - Flavonol 3-O-D-galactoside
formula: C21H22O11
kcf:
ATOM        32
            1   C1y C    -0.6138    0.6552
            2   C1y C    -0.6207   -0.1345
            3   C8y C     0.0345    1.0310
            4   O2x O    -1.2759    1.0345
            5   C5x C    -1.2724   -0.4897
            6   O2a O     0.0241   -0.4759
            7   C8x C     0.0310    1.7759
            8   C8x C     0.6862    0.6586
            9   C8y C    -1.9345    0.6483
            10  C8y C    -1.9345   -0.1103
            11  O5x O    -1.2862   -1.2103
            12  C1y C     0.6759   -0.8517
            13  C8y C     0.6759    2.1586
            14  C8x C     1.3345    1.0345
            15  C8x C    -2.5931    1.0241
            16  C8x C    -2.5931   -0.4931
            17  O2x O     1.3276   -0.4759
            18  C1y C     0.6759   -1.6035
            19  C8y C     1.3276    1.7862
            20  O1a O     0.6655    2.8655
            21  C8y C    -3.2414    0.6483
            22  C8x C    -3.2414   -0.1103
            23  C1y C     1.9793   -0.8517
            24  C1y C     1.3276   -1.9793
            25  O1a O     0.0241   -1.9793
            26  O1a O     1.9759    2.1655
            27  O1a O    -3.8931    1.0241
            28  C1y C     1.9793   -1.6035
            29  C1b C     2.6207   -0.4759
            30  O1a O     1.3276   -2.7276
            31  O1a O     2.6207   -1.9793
            32  O1a O     3.1966   -0.9621
BOND        35
            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 #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   13  20 1
            20   15  21 2
            21   16  22 2
            22   17  23 1
            23   18  24 1
            24   18  25 1 #Up
            25   19  26 1
            26   21  27 1
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1 #Down
            30   28  31 1 #Down
            31   29  32 1
            32    9  10 2
            33   14  19 1
            34   21  22 1
            35   24  28 1


entry: C03503
name: --- - Glucosyloxyanthraquinone
formula: C20H18O8
kcf:
ATOM        28
            1   C8y C    19.7390  -15.5590
            2   C8y C    19.7265  -16.9530
            3   C8y C    18.5389  -14.8462
            4   C5x C    20.9394  -14.8712
            5   C5x C    20.9268  -17.6344
            6   C8x C    18.5075  -17.6406
            7   O2a O    18.5514  -13.4897
            8   C8x C    17.3198  -15.5340
            9   C8y C    22.1334  -15.5713
            10  O5x O    20.9457  -13.5084
            11  C8y C    22.1334  -16.9468
            12  O5x O    20.9332  -19.0672
            13  C8x C    17.3010  -16.9405
            14  C1y C    16.3820  -12.8583
            15  C8x C    23.3212  -14.8900
            16  C8x C    23.3212  -17.6406
            17  O2x O    15.8381  -11.7143
            18  C1y C    15.7132  -14.0461
            19  C8x C    24.5027  -15.5713
            20  C8x C    24.5027  -16.9468
            21  C1y C    14.3191  -11.6955
            22  C1y C    14.3441  -14.0586
            23  O1a O    16.1908  -15.1826
            24  C1y C    13.6501  -12.8895
            25  C1b C    13.6376  -10.5390
            26  O1a O    13.6815  -15.1701
            27  O1a O    12.3060  -12.9083
            28  O1a O    12.2998  -10.7890
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13   14   7 1 #Up
            14    9  15 1
            15   11  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   21  24 1
            24   21  25 1 #Up
            25   22  26 1 #Up
            26   24  27 1 #Down
            27   25  28 1
            28    8  13 2
            29    9  11 2
            30   19  20 1
            31   22  24 1


entry: C03505
name: --- - Hydroxyacetone phosphate - Acetol phosphate
formula: C3H7O5P
kcf:
ATOM        9
            1   P1b P    16.5734  -14.7700
            2   O2b O    17.9679  -14.7700
            3   O1c O    15.1722  -14.7700
            4   O1c O    16.5734  -13.3690
            5   O3b O    16.5734  -16.1710
            6   C1b C    19.1827  -15.4706
            7   C5a C    20.3908  -14.7700
            8   C1a C    21.6056  -15.4706
            9   O5a O    20.3908  -13.3690
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 2


entry: C03506
formula: C11H14NO6P
name:
--- 
- Indoleglycerol phosphate
- 1-C-(Indol-3-yl)glycerol 3-phosphate
- (3-Indolyl)-glycerol phosphate
- C1-(3-Indolyl)-glycerol 3-phosphate
- (1S,2R)-1-C-(Indol-3-yl)glycerol 3-phosphate
- Indole-3-glycerol phosphate

kcf:
ATOM        19
            1   C8y C    20.7198  -19.3455
            2   C8y C    23.0735  -19.3455
            3   C8y C    20.7198  -20.7045
            4   C8x C    19.5399  -18.6783
            5   C1c C    24.0249  -18.3303
            6   C8x C    23.0735  -20.7045
            7   N4x N    21.8936  -21.3903
            8   C8x C    19.5399  -21.3903
            9   C8x C    18.3787  -19.3455
            10  C1c C    25.3222  -18.7462
            11  O1a O    23.6727  -17.0968
            12  C8x C    18.3787  -20.7045
            13  C1b C    26.2674  -17.7949
            14  O1a O    25.6680  -20.0436
            15  O2b O    27.5709  -18.1409
            16  P1b P    28.9115  -18.1409
            17  O1c O    30.2518  -18.1409
            18  O1c O    28.9115  -16.7942
            19  O3b O    28.9115  -19.4815
BOND        20
            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 1 #Up
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    6   7 1
            20    9  12 1


entry: C03508
formula: C4H7NO3
name:
--- 
- L-2-Amino-3-oxobutanoic acid
- L-2-Amino-3-oxobutanoate
- L-2-Amino-acetoacetate
- (S)-2-Amino-3-oxobutanoic acid

kcf:
ATOM        8
            1   C1c C    18.4100  -15.1513
            2   C5a C    17.1999  -14.4562
            3   C6a C    19.6264  -14.4562
            4   N1a N    18.4100  -16.5544
            5   C1a C    15.9835  -15.1513
            6   O5a O    17.1999  -13.0532
            7   O6a O    20.8301  -15.1579
            8   O6a O    19.6201  -13.0532
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2


entry: C03509
name: --- - L-Arabinitol 5-phosphate
formula: C5H13O8P
kcf:
ATOM        14
            1   C1c C    20.4589  -15.4532
            2   C1c C    19.2421  -14.7515
            3   C1c C    21.6694  -14.7515
            4   O1a O    20.4589  -16.8504
            5   C1b C    18.0316  -15.4532
            6   O1a O    19.2421  -13.3543
            7   C1b C    21.6694  -13.3543
            8   O1a O    22.8799  -15.4532
            9   O2b O    16.8211  -14.7515
            10  O1a O    22.8799  -12.6525
            11  P1b P    15.4176  -14.7450
            12  O1c O    14.0140  -14.7450
            13  O1c O    15.4241  -13.3414
            14  O3b O    15.4112  -16.1422
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2


entry: C03510
name: --- - L-Methionine sulfoximine
formula: C5H12N2O3S
kcf:
ATOM        11
            1   S4a S    16.1296  -14.9814
            2   C1b C    17.3500  -14.9814
            3   C1a C    14.7477  -14.9749
            4   N2a N    16.1231  -16.4146
            5   O3c O    16.1296  -13.5996
            6   C1b C    18.5257  -14.1655
            7   C1c C    19.6883  -15.0128
            8   C6a C    21.0117  -14.4803
            9   N1a N    19.7077  -16.3875
            10  O6a O    22.1486  -15.2832
            11  O6a O    21.0117  -13.1757
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2


entry: C03511
name: --- - L-Phenylalanyl-tRNA(Phe)
formula: C19H26NO11PR2(C5H8O6PR)n
kcf:
ATOM        47
            1   C1y C     0.2759    0.8034
            2   C1y C     0.0586    1.4655
            3   C1y C     0.9828    0.8034
            4   O2b O    -0.1483    0.2103
            5   O2x O     0.6172    1.8655
            6   C1b C    -0.6345    1.6862
            7   C1y C     1.1828    1.4517
            8   O1a O     1.3966    0.2414
            9   P1b P    -0.1517   -0.5172
            10  O2b O    -0.7862    2.6793
            11  R   R     1.8483    1.6621
            12  O2b O     0.5759   -0.5172
            13  O1c O    -0.1552   -1.2448
            14  O3b O    -0.8828   -0.5138
            15  P1b P    -1.4690    2.6759
            16  C1b C     0.7241   -1.5069
            17  O2b O    -1.4621    3.3586
            18  O1c O    -1.4724    1.9897
            19  O3b O    -2.1517    2.6793
            20  C1y C     1.4172   -1.7345
            21  C1y C    -1.0621    3.9138
            22  C1y C     1.6310   -2.3931
            23  O2x O     1.9759   -1.3310
            24  C1y C    -1.2759    4.5655
            25  C1y C    -0.3552    3.9138
            26  C1y C     2.3379   -2.3931
            27  O7a O     1.2034   -2.9828
            28  C1y C     2.5379   -1.7414
            29  O2x O    -0.7207    4.9690
            30  C1b C    -1.9276    4.7724
            31  C1y C    -0.1517    4.5552
            32  O1a O     0.0586    3.3517
            33  O1a O     2.7552   -2.9552
            34  C7a C     0.5069   -2.9069
            35  R   R     3.2345   -1.5138
            36  O1a O    -2.4345    4.3103
            37  R   R     0.5138    4.7586
            38  C1c C     0.0931   -3.4690
            39  O7a O     0.2241   -2.2655
            40  C1b C    -0.6000   -3.3931
            41  N1a N     0.3759   -4.1103
            42  C8y C    -1.0138   -3.9586
            43  C8x C    -1.7069   -3.8793
            44  C8x C    -0.7276   -4.5966
            45  C8x C    -2.1172   -4.4448
            46  C8x C    -1.1414   -5.1586
            47  C8x C    -1.8345   -5.0828
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42   42  43 2
            43   42  44 1
            44   43  45 1
            45   44  46 2
            46   45  47 2
            47    5   7 1
            48   26  28 1
            49   29  31 1
            50   46  47 1


entry: C03512
name: --- - L-Tryptophanyl-tRNA(Trp)
formula: C26H31N7O11PR(C5H8O6PR)n
kcf:
ATOM        59
            1   C1c C     5.8466  -16.2469
            2   C7a C     5.1707  -15.8055
            3   C1b C     6.5707  -15.8434
            4   N1a N     5.8707  -17.0779
            5   O7a O     4.4466  -16.2089
            6   C8y C     7.2870  -16.2663
            7   O7a O     5.1677  -14.9770
            8   C8x C     7.2064  -17.0945
            9   N4x N     7.9676  -17.4302
            10  C8y C     8.1035  -16.0911
            11  C8y C     8.5177  -16.8109
            12  C8x C     9.3481  -16.8121
            13  C8x C     9.7644  -16.0935
            14  C8x C     9.3502  -15.3737
            15  C8x C     8.5197  -15.3725
            16  N4y N     5.6997  -13.3384
            17  C8y C     6.3342  -13.7764
            18  C8x C     5.9859  -12.5108
            19  C8y C     7.0652  -13.2384
            20  N5x N     6.4135  -14.6177
            21  N5x N     6.8446  -12.5143
            22  C8y C     7.8101  -13.5660
            23  C8x C     7.1997  -14.9660
            24  N5x N     7.9066  -14.4488
            25  N1a N     8.4652  -13.0764
            26  C1y C     1.1652  -10.9246
            27  C1y C     0.9135  -10.1659
            28  C1y C     1.9755  -10.9246
            29  O2b O     0.5962  -11.9625
            30  O2x O     1.5549   -9.6970
            31  C1b C     0.5273   -9.3556
            32  C1y C     2.2100  -10.1763
            33  O1a O     2.4514  -11.5659
            34  P1b P     0.5962  -12.7659
            35  O2b O    -0.2693   -9.3556
            36  R   R     2.9755   -9.9349
            37  O2b O     2.1928  -12.7728
            38  O1c O     0.5962  -13.5591
            39  O3b O    -0.1969  -12.7659
            40  P1b P    -1.5969   -9.3556
            41  C1b C     3.0893  -12.7728
            42  O2b O    -1.5969   -8.5591
            43  O1c O    -1.5969  -10.1556
            44  O3b O    -2.3934   -9.3556
            45  C1y C     3.6342  -13.5728
            46  C1y C    -1.5969   -7.7625
            47  C1y C     3.8824  -14.3315
            48  O2x O     4.2755  -13.1073
            49  C1y C    -1.8451   -7.0004
            50  C1y C    -0.7831   -7.7625
            51  C1y C     4.6997  -14.3315
            52  O1a O     3.4384  -15.0268
            53  C1y C     4.9273  -13.5832
            54  O2x O    -1.2038   -6.5401
            55  C1b C    -2.2245   -6.2401
            56  C1y C    -0.5486   -7.0108
            57  O1a O    -0.3072   -8.4039
            58  O1a O    -3.0176   -6.2401
            59  R   R     0.2169   -6.7728
BOND        65
            1    15  10 1
            2     1   4 1 #Down
            3     6   8 2
            4     8   9 1
            5     9  11 1
            6    10   6 1
            7     2   5 2
            8     2   7 1
            9     3   6 1
            10    1   2 1
            11   16  17 1
            12   16  18 1
            13   17  19 2
            14   17  20 1
            15   18  21 2
            16   19  22 1
            17   20  23 2
            18   22  24 2
            19   22  25 1
            20   19  21 1
            21   23  24 1
            22    1   3 1
            23   10  11 2
            24   11  12 1
            25   12  13 2
            26   13  14 1
            27   14  15 2
            28   26  27 1
            29   26  28 1
            30   26  29 1 #Down
            31   27  30 1
            32   27  31 1 #Up
            33   28  32 1
            34   28  33 1 #Down
            35   29  34 1
            36   31  35 1
            37   32  36 1 #Up
            38   34  37 1
            39   34  38 1
            40   34  39 2
            41   35  40 1
            42   37  41 1
            43   40  42 1
            44   40  43 1
            45   40  44 2
            46   45  41 1 #Up
            47   46  42 1 #Down
            48   45  47 1
            49   45  48 1
            50   46  49 1
            51   46  50 1
            52   47  51 1
            53   47  52 1 #Down
            54   48  53 1
            55   49  54 1
            56   49  55 1 #Up
            57   50  56 1
            58   50  57 1 #Down
            59   51   7 1 #Down
            60   53  16 1 #Up
            61   55  58 1
            62   56  59 1 #Up
            63   30  32 1
            64   51  53 1
            65   54  56 1


entry: C03514
name: --- - Limonoate D-ring-lactone - Limonin - Evodin
formula: C26H30O8
comment: Evodin: major constituent of Evodia fruit
kcf:
ATOM        34
            1   C1z C    19.3470  -17.9501
            2   C1z C    18.1356  -18.6604
            3   C1y C    20.5710  -18.6540
            4   C1z C    19.3470  -16.5485
            5   O2x O    19.3406  -19.3262
            6   C1y C    16.9243  -17.9691
            7   C5x C    18.1356  -20.0556
            8   C1a C    17.5693  -17.2842
            9   C7x C    21.7886  -17.9564
            10  C1y C    20.5583  -15.8382
            11  C1x C    18.1166  -15.8636
            12  C1a C    19.3406  -15.1659
            13  C1z C    15.7319  -18.6604
            14  C1x C    16.9053  -16.5739
            15  C1x C    16.9243  -20.7595
            16  O5x O    19.3279  -20.7406
            17  O7x O    21.7823  -16.5420
            18  O7x O    22.9874  -18.6477
            19  C8y C    20.5519  -14.4557
            20  C1y C    15.7319  -20.0556
            21  C1y C    14.4066  -18.2418
            22  C1x C    16.7530  -17.7028
            23  C8x C    19.4294  -13.6501
            24  C8x C    21.6681  -13.6374
            25  C1z C    14.4001  -20.4869
            26  O2x O    13.5948  -19.3516
            27  C1x C    14.0958  -16.8782
            28  O7x O    16.4424  -16.3392
            29  C8x C    19.8607  -12.3373
            30  O2x O    21.2243  -12.3310
            31  C1a C    13.1443  -21.3113
            32  C1a C    14.4056  -22.1995
            33  C7x C    15.1042  -15.9397
            34  O7x O    14.7934  -14.5951
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Down
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 2
            16    9  17 1
            17    9  18 2
            18   10  19 1 #Down
            19   13  20 1
            20   13  21 1
            21   13  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   21  26 1
            26   21  27 1
            27   22  28 1
            28   23  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 1
            32   27  33 1
            33   33  34 2
            34    3   5 1 #Up
            35   10  17 1
            36   11  14 1
            37   15  20 1
            38   25  26 1
            39   28  33 1
            40   29  30 1


entry: C03515
name: --- - Luteolin 7-O-glucuronide - Luteolin 7-O-beta-D-glucuronide
formula: C21H18O12
kcf:
ATOM        33
            1   C8y C    17.2189  -14.4177
            2   C8x C    17.2189  -15.8182
            3   C8y C    18.4346  -16.5184
            4   C8x C    18.4346  -13.7175
            5   C8y C    19.6432  -14.4177
            6   C8y C    19.6373  -15.8182
            7   C8y C    20.8471  -16.5237
            8   C8x C    22.0629  -15.8285
            9   C8y C    22.0690  -14.4281
            10  O2x O    20.8592  -13.7228
            11  C8y C    23.2847  -13.7331
            12  C8x C    24.4908  -14.4418
            13  C8y C    25.7065  -13.7467
            14  C8y C    25.7126  -12.3463
            15  C8x C    24.5028  -11.6410
            16  C8x C    23.2869  -12.3359
            17  O1a O    26.8584  -11.6513
            18  O5x O    20.8412  -17.9241
            19  O2a O    16.0065  -13.7170
            20  C1y C    14.7933  -14.4166
            21  O2x O    13.5866  -13.7185
            22  C1y C    12.3734  -14.4181
            23  C1y C    12.3727  -15.8185
            24  C1y C    13.5852  -16.5194
            25  C1y C    14.7983  -15.8199
            26  C6a C    11.1610  -13.7174
            27  O6a O    11.1617  -12.3169
            28  O6a O     9.9478  -14.4169
            29  O1a O    11.1595  -16.5182
            30  O1a O    13.5844  -17.9198
            31  O1a O    16.0123  -16.5182
            32  O1a O    18.4380  -17.9188
            33  O1a O    26.8463  -14.4522
BOND        36
            1    15  16 2
            2    16  11 1
            3     5   6 1
            4     6   7 1
            5    14  17 1
            6     7   8 1
            7     7  18 2
            8     8   9 2
            9     1  19 1
            10    9  10 1
            11   20  19 1 #Up
            12   10   5 1
            13    9  11 1
            14    1   2 2
            15    2   3 1
            16   20  21 1
            17   21  22 1
            18   22  23 1
            19   23  24 1
            20   24  25 1
            21   25  20 1
            22    3   6 2
            23   22  26 1 #Up
            24    5   4 2
            25   26  27 1
            26    4   1 1
            27   26  28 2
            28   11  12 2
            29   23  29 1 #Down
            30   12  13 1
            31   24  30 1 #Up
            32   13  14 2
            33   25  31 1 #Down
            34   14  15 1
            35    3  32 1
            36   13  33 1


entry: C03516
name: --- - Magnesium protoporphyrin - Magnesium protoporphyrin IX - Mg-protoporphyrin IX
formula: C34H32MgN4O4
kcf:
ATOM        43
            1   C8y C     7.9362   -9.5566
            2   C8x C     7.2004   -9.8776
            3   N4y N     7.9921   -8.7545
            4   C8y C     8.7246   -9.8600
            5   C8y C     6.4432   -9.5753
            6   C8y C     8.7734   -8.5682
            7   C8y C     9.2034   -9.2474
            8   C8y C     5.7290   -9.9337
            9   N5x N     6.3162   -8.7760
            10  C8x C     9.0620   -7.8462
            11  N4y N     6.2603   -7.0435
            12  C8y C     5.1546   -9.3981
            13  C8y C     5.5280   -8.6456
            14  C8y C     8.7665   -7.1250
            15  C8y C     6.3625   -6.2443
            16  C8y C     5.4611   -7.1844
            17  C8x C     5.2078   -7.9347
            18  C8y C     9.1289   -6.3961
            19  N5x N     7.9707   -7.0014
            20  C8y C     5.6336   -5.9033
            21  C8x C     7.0914   -5.8543
            22  C8y C     5.0815   -6.4803
            23  C8y C     8.5553   -5.8399
            24  C8y C     7.8409   -6.2133
            25  C2b C     5.6267   -5.0903
            26  C1a C     4.2719   -6.4803
            27  C1a C     8.5484   -5.0267
            28  C2a C     6.3277   -4.6757
            29  C2b C     9.9316   -6.2626
            30  C2a C    10.4729   -6.9201
            31  C1b C     8.7026  -10.7147
            32  C1b C     9.4374  -11.1588
            33  C6a C     9.4158  -12.0128
            34  O6a O    10.1505  -12.4570
            35  O6a O     8.6678  -12.4268
            36  C1b C     5.6964  -10.7295
            37  C1b C     4.9877  -11.1034
            38  C6a C     4.9551  -11.8991
            39  O6a O     4.2464  -12.2688
            40  O6a O     5.6272  -12.3293
            41  C1a C     4.3012   -9.4373
            42  C1a C     9.9779   -9.2848
            43  Z   Mg    7.1017   -7.8997 #2+
BOND        48
            1    11  16 1
            2    13  17 2
            3    14  18 1
            4    14  19 2
            5    15  20 2
            6    15  21 1
            7    16  22 2
            8    18  23 2
            9    19  24 1
            10   20  25 1
            11   22  26 1
            12   23  27 1
            13    6   7 1
            14   12  13 1
            15   16  17 1
            16   20  22 1
            17   21  24 2
            18   23  24 1
            19   25  28 2
            20   18  29 1
            21   29  30 2
            22    1   2 2
            23    4  31 1
            24    1   3 1
            25   31  32 1
            26    1   4 1
            27   32  33 1
            28    2   5 1
            29   33  34 2
            30    3   6 1
            31   33  35 1
            32    4   7 2
            33    8  36 1
            34    5   8 1
            35   36  37 1
            36    5   9 2
            37   37  38 1
            38    6  10 2
            39   38  39 1
            40    8  12 2
            41   38  40 2
            42    9  13 1
            43   12  41 1
            44   10  14 1
            45    7  42 1
            46   11  15 1
            47   11  43 1
            48    3  43 1


entry: C03518
name: --- - N-Acetyl-D-glucosaminide
formula: C8H14NO6R
kcf:
ATOM        16
            1   C1y C     0.4448    0.0069
            2   C1y C     0.4448    0.8414
            3   C1y C    -0.2759   -0.4069
            4   N1b N     1.1621   -0.4069
            5   O2x O    -0.2759    1.2517
            6   O2a O     1.1621    1.2517
            7   C1y C    -1.0000    0.0069
            8   O1a O    -0.2759   -1.2345
            9   C5a C     1.1655   -1.2345
            10  C1y C    -1.0000    0.8414
            11  R   R     1.8828    0.8345
            12  O1a O    -1.7069   -0.4069
            13  C1a C     1.8862   -1.6517
            14  O5a O     0.4448   -1.6517
            15  C1b C    -1.7069    1.2517
            16  O1a O    -2.3448    0.7172
BOND        16
            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 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: C03519
name: --- - N-Acetyl-L-phenylalanine
formula: C11H13NO3
kcf:
ATOM        15
            1   C1c C    19.5726  -13.9226
            2   C1b C    18.4826  -12.9938
            3   N1b N    19.5726  -15.3855
            4   C6a C    20.9011  -13.4516
            5   C8y C    17.2767  -13.7097
            6   C5a C    20.7851  -16.0949
            7   O6a O    22.0427  -14.2708
            8   O6a O    20.9205  -12.1748
            9   C8x C    17.2767  -15.1156
            10  C8x C    16.0642  -12.9938
            11  C1a C    20.7786  -17.4945
            12  O5a O    21.9974  -15.3919
            13  C8x C    16.0642  -15.8185
            14  C8x C    14.8261  -13.7097
            15  C8x C    14.8261  -15.1156
BOND        15
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    9  13 2
            13   10  14 1
            14   13  15 1
            15   14  15 2


entry: C03521
name: --- - N-Glycolyl-D-mannosamine - Glycolyl-D-mannosamine
formula: C8H15NO7
kcf:
ATOM        16
            1   C1y C    18.2551  -14.2304
            2   C1y C    17.0655  -14.9164
            3   C1y C    18.2551  -12.8645
            4   N1b N    19.8476  -14.9228
            5   C1y C    15.8757  -14.2304
            6   O1a O    17.0717  -16.2888
            7   O2x O    17.0655  -12.1847
            8   O1a O    19.4447  -12.1847
            9   C5a C    20.8989  -16.0180
            10  C1y C    15.8757  -12.8645
            11  O1a O    14.7051  -14.9164
            12  C1b C    22.0821  -15.3319
            13  O5a O    20.9625  -17.3840
            14  C1b C    14.7051  -12.1847
            15  O1a O    23.2655  -16.0180
            16  O1a O    13.6539  -13.0660
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 1 #Down
            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: C03522
name: --- - N-Methyl-4-aminobenzoate
formula: C8H9NO2
kcf:
ATOM        11
            1   C8y C    18.4489  -13.3308
            2   C8x C    17.2443  -14.0293
            3   C8x C    19.6726  -14.0293
            4   C6a C    18.5126  -12.0805
            5   C8x C    17.2443  -15.4387
            6   C8x C    19.6726  -15.4387
            7   O6a O    19.7234  -11.3822
            8   O6a O    17.3015  -11.3886
            9   C8y C    18.4489  -16.1498
            10  N1b N    18.5126  -17.6102
            11  C1a C    17.3080  -18.3086
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     9  10 1
            10   10  11 1
            11    6   9 1


entry: C03523
name: --- - N-Substituted amino acid
formula: C3H3NO3R2
kcf:
ATOM        9
            1   C1c C     0.1517    0.4207
            2   N1b N     0.1448   -0.3690
            3   C6a C     0.8966    0.6759
            4   R   R    -0.5000    0.8621
            5   C5a C    -0.8172   -0.9586
            6   O6a O     1.5276    0.2276
            7   O6a O     0.8966    1.4517
            8   O5a O    -0.8207   -1.7414
            9   R   R    -1.4828   -0.5655
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2
            8     5   9 1


entry: C03524
name: --- - N2'-Acetylgentamicin C1a
formula: C21H41N5O8
kcf:
ATOM        34
            1   C1y C    20.7860  -13.4130
            2   C1y C    19.5689  -14.1266
            3   O2a O    21.9905  -14.1076
            4   C1y C    20.7860  -12.0174
            5   C1y C    18.3708  -13.4130
            6   O1a O    19.5689  -15.5095
            7   C1y C    23.1821  -14.7958
            8   C1x C    19.5689  -11.3229
            9   N1a N    21.9840  -11.3164
            10  O2a O    17.1665  -14.1076
            11  C1y C    18.3708  -12.0174
            12  C1y C    23.1821  -16.1977
            13  O2x O    24.3801  -14.1011
            14  C1y C    15.9685  -14.8021
            15  N1a N    17.1730  -11.3229
            16  C1y C    24.3801  -16.9051
            17  O1a O    21.9777  -16.8796
            18  C1x C    25.5972  -14.7958
            19  O2x O    14.7514  -14.1076
            20  C1y C    15.9685  -16.2042
            21  C1z C    25.5972  -16.1977
            22  N1b N    24.3801  -18.2878
            23  C1y C    13.5470  -14.8021
            24  C1x C    14.7514  -16.9114
            25  N1a N    17.1665  -16.8923
            26  C1a C    26.9546  -15.6305
            27  O1a O    26.5722  -17.4530
            28  C1a C    23.1756  -18.9824
            29  C1x C    13.5470  -16.2042
            30  C1b C    12.3490  -14.1076
            31  N1b N    12.3490  -12.7248
            32  C5a C    11.1509  -12.0301
            33  C1a C    11.1509  -10.6410
            34  O5a O     9.9466  -12.7248
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1 #Down
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13   14  10 1 #Down
            14   11  15 1 #Up
            15   12  16 1
            16   12  17 1 #Up
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   16  22 1 #Down
            22   19  23 1
            23   20  24 1
            24   20  25 1 #Down
            25   21  26 1 #Up
            26   21  27 1
            27   22  28 1
            28   23  29 1
            29   23  30 1 #Up
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34    8  11 1
            35   18  21 1
            36   24  29 1


entry: C03525
name: --- - O-Acetylneuraminic acid - O-Acetylated sialic acid
formula: C11H19NO9
kcf:
ATOM        21
            1   C1y C    -0.2862   -0.6138
            2   O2x O     0.4345   -0.2034
            3   C1y C    -0.2862   -1.4448
            4   C1c C    -1.0035   -0.2034
            5   C1z C     1.1517   -0.6138
            6   C1y C     0.4345   -1.8621
            7   N1a N    -1.0035   -1.8621
            8   C1c C    -1.0035    0.6276
            9   O1a O    -1.7241   -0.6138
            10  C1x C     1.1517   -1.4448
            11  C6a C     1.7345   -0.0241
            12  O1a O     1.9483   -0.8276
            13  O1a O     0.4345   -2.6897
            14  C1b C    -1.7207    1.0448
            15  O1a O    -0.2862    1.0448
            16  O6a O     2.5379   -0.2345
            17  O6a O     1.5138    0.7759
            18  O7a O    -1.7207    1.8724
            19  C7a C    -1.0069    2.2862
            20  C1a C    -0.2931    1.8724
            21  O7a O    -1.0069    3.1103
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Either
            11    5  12 1
            12    6  13 1 #Down
            13    8  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   11  17 2
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    6  10 1


entry: C03526
name: --- - O-Sinapoylglucarolactone
formula: C17H20O10
kcf:
ATOM        27
            1   C1y C    20.7907  -10.8129
            2   C1y C    20.7907  -12.2070
            3   O7x O    21.9985  -10.1128
            4   C1b C    19.5895  -10.1128
            5   C1y C    21.9985  -12.9008
            6   O1a O    19.5895  -12.9008
            7   C7x C    23.2190  -10.8129
            8   O7a O    18.5166  -11.0186
            9   C1y C    23.2190  -12.2070
            10  O1a O    22.0049  -14.3077
            11  O7x O    24.4333  -10.1128
            12  C7a C    17.3088  -11.7124
            13  O1a O    24.4333  -12.9008
            14  C2b C    17.3088  -13.1128
            15  O7a O    16.0946  -11.0249
            16  C2b C    16.1010  -13.8131
            17  C8y C    16.1075  -15.2135
            18  C8x C    14.8997  -15.9073
            19  C8x C    17.3345  -15.9073
            20  C8y C    14.8997  -17.3206
            21  C8y C    17.3345  -17.3206
            22  C8y C    16.1075  -18.0401
            23  O2a O    13.6856  -18.0144
            24  O2a O    18.5423  -18.0209
            25  O1a O    16.1010  -19.2942
            26  C1a C    12.4778  -17.3142
            27  C1a C    19.8201  -17.3206
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    8  12 1
            12    9  13 1 #Down
            13   12  14 1
            14   12  15 2
            15   14  16 2
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27    7   9 1
            28   21  22 2


entry: C03527
name: --- - Oxidized Latia luciferin
formula: C13H22O
kcf:
ATOM        14
            1   C2y C    19.1490  -16.0906
            2   C1z C    17.9311  -15.3982
            3   C2y C    19.1490  -17.5007
            4   C1b C    20.3542  -15.3918
            5   C1x C    16.7197  -16.0906
            6   C1a C    17.2132  -14.1867
            7   C1a C    18.6107  -14.1867
            8   C1x C    17.9311  -18.2186
            9   C1a C    20.3605  -18.1992
            10  C1b C    21.5656  -16.0841
            11  C1x C    16.7197  -17.5007
            12  C5a C    22.7707  -15.3855
            13  O5a O    23.9821  -16.0778
            14  C1a C    22.7642  -14.1344
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14    8  11 1


entry: C03529
name: --- - Peptide formylkynurenine
formula: C13H14N3O5R(C2H2NOR)n
kcf:
ATOM        27
            1   C8y C     2.5138   -0.5172
            2   C8y C     3.2310   -0.9310
            3   C5a C     2.5138    0.3069
            4   C8x C     1.8035   -0.9310
            5   C8x C     3.2310   -1.7552
            6   N1b N     3.9448   -0.5172
            7   C1b C     1.7966    0.7172
            8   O5a O     3.2276    0.7207
            9   C8x C     1.8035   -1.7552
            10  C8x C     2.5138   -2.1690
            11  C4a C     4.6586   -0.9310
            12  C1c C     1.0828    0.3069
            13  O4a O     4.6586   -1.7552
            14  C5a C     0.3690    0.7172
            15  O1a O     1.0862   -0.5207
            16  N1b N    -0.3448    0.3034
            17  O5a O     0.3690    1.5414
            18  C5a C    -1.0586    0.7138
            19  C1c C    -1.8793    0.3034
            20  O5a O    -1.0586    1.5414
            21  N1b N    -2.5931    0.7172
            22  R   R    -1.8793   -0.5207
            23  C5a C    -3.3069    0.3034
            24  C1c C    -4.0828    0.7172
            25  O5a O    -3.3069   -0.5207
            26  N1a N    -4.8000    0.3034
            27  R   R    -4.0828    1.5414
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   19  22 1 #Down
            22   21  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   24  27 1 #Up
            27    9  10 2


entry: C03530
name: --- - Peptidyl-L-lysyl-peptide
formula: C12H20N5O5R3(C2H2NOR)n(C2H2NOR)n
kcf:
ATOM        35
            1   C1c C    -0.9862   -0.0207
            2   C5a C    -0.3724   -0.3759
            3   N1b N    -1.6035   -0.3759
            4   C1b C    -0.9862    0.6897
            5   N1b N     0.2448   -0.0207
            6   O5a O    -0.3724   -1.0897
            7   C5a C    -2.5069   -0.0207
            8   C1b C    -0.3724    1.0448
            9   C1c C     1.1000   -0.3759
            10  C1c C    -3.2103   -0.3759
            11  O5a O    -2.5069    0.6897
            12  C1b C    -0.3724    1.7552
            13  C5a C     1.7138   -0.0207
            14  R   R     1.1000   -1.0897
            15  N1b N    -3.8276   -0.0207
            16  R   R    -3.2103   -1.0897
            17  C1b C     0.2448    2.1103
            18  N1b N     2.3310   -0.3759
            19  O5a O     1.7138    0.6897
            20  C5a C    -4.6862   -0.3759
            21  N1a N     0.2448    2.8207
            22  C1c C     3.2276   -0.0207
            23  C1c C    -5.3552   -0.0207
            24  O5a O    -4.6862   -1.0897
            25  C5a C     3.8414   -0.3759
            26  R   R     3.2276    0.6897
            27  N1a N    -5.9724   -0.3759
            28  R   R    -5.3552    0.6897
            29  N1b N     4.4586   -0.0207
            30  O5a O     3.8414   -1.0897
            31  C1c C     5.0724   -0.3759
            32  C6a C     5.6897   -0.0207
            33  R   R     5.0724   -1.0897
            34  O6a O     6.3035   -0.3759
            35  O6a O     5.6897    0.6897
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   10  16 1 #Down
            16   12  17 1
            17   13  18 1
            18   13  19 2
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 2
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   23  28 1 #Up
            28   25  29 1
            29   25  30 2
            30   29  31 1
            31   31  32 1
            32   31  33 1 #Up
            33   32  34 1
            34   32  35 2


entry: C03531
name: --- - Peptidyl-allysyl-peptide
formula: C12H17N4O6R3(C2H2NOR)n(C2H2NOR)n
kcf:
ATOM        35
            1   C1c C    -0.9897   -0.0207
            2   C5a C    -0.3759   -0.3759
            3   N1b N    -1.6069   -0.3759
            4   C1b C    -0.9897    0.6897
            5   N1b N     0.2414   -0.0207
            6   O5a O    -0.3759   -1.0897
            7   C5a C    -2.5069   -0.0207
            8   C1b C    -0.3759    1.0448
            9   C1c C     1.0966   -0.3759
            10  C1c C    -3.2138   -0.3759
            11  O5a O    -2.5069    0.6897
            12  C1b C    -0.3759    1.7552
            13  C5a C     1.7138   -0.0207
            14  R   R     1.0966   -1.0897
            15  N1b N    -3.8310   -0.0207
            16  R   R    -3.2138   -1.0897
            17  C4a C     0.2414    2.1103
            18  N1b N     2.3276   -0.3759
            19  O5a O     1.7138    0.6897
            20  C5a C    -4.6897   -0.3759
            21  O4a O     0.2414    2.8207
            22  C1c C     3.2241   -0.0207
            23  C1c C    -5.3586   -0.0207
            24  O5a O    -4.6897   -1.0897
            25  C5a C     3.8379   -0.3759
            26  R   R     3.2241    0.6897
            27  N1a N    -5.9759   -0.3759
            28  R   R    -5.3586    0.6897
            29  N1b N     4.4552   -0.0207
            30  O5a O     3.8379   -1.0897
            31  C1c C     5.0690   -0.3759
            32  C6a C     5.6862   -0.0207
            33  R   R     5.0690   -1.0897
            34  O6a O     6.3000   -0.3759
            35  O6a O     5.6862    0.6897
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   10  16 1 #Down
            16   12  17 1
            17   13  18 1
            18   13  19 2
            19   15  20 1
            20   17  21 2
            21   18  22 1
            22   20  23 1
            23   20  24 2
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   23  28 1 #Up
            28   25  29 1
            29   25  30 2
            30   29  31 1
            31   31  32 1
            32   31  33 1 #Up
            33   32  34 1
            34   32  35 2


entry: C03535
name: --- - Polysulfate of cellulose
formula: (C6H10O11S2)n
kcf:
ATOM        21
            1   C1y C    -0.1310   -0.1621
            2   C1y C    -0.7483    0.1034
            3   O2x O     1.0586    0.3345
            4   C1b C    -0.5483    0.5586
            5   C1y C    -0.3690   -0.6448
            6   O1a O    -1.5138   -0.1966
            7   C1x C     1.2552   -0.5138
            8   O2a O    -0.1414    1.2828
            9   C1y C     0.6517   -0.1966
            10  O1a O    -1.2138   -0.6448
            11  Z   *    -2.7207   -0.1966
            12  Z   *     2.4276   -0.1966
            13  S4a S    -0.1414    2.1103
            14  O2a O     0.6552   -0.7310
            15  O1d O    -0.1414    2.9448
            16  O3c O    -0.9724    2.1103
            17  O3c O     0.6931    2.1103
            18  S4a S     0.6552   -1.5586
            19  O1d O     0.6552   -2.3931
            20  O3c O    -0.1759   -1.5586
            21  O3c O     1.4862   -1.5586
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17   14  18 1
            18   18  19 1
            19   18  20 2
            20   18  21 2
            21    7   9 1


entry: C03536
name: --- - Pyrimidine 5'-nucleotide
formula: C9H15N2O7P
comment: generic compound
kcf:
ATOM        19
            1   C1y C     1.0241   -0.7241
            2   N1y N     1.3897    0.5138
            3   O2x O     0.3690   -0.2621
            4   C1y C     0.7724   -1.4931
            5   C2x C     2.1069    0.8931
            6   C1x C     0.6931    0.9241
            7   C1y C    -0.2690   -0.7241
            8   C1y C    -0.0241   -1.4931
            9   O1a O     1.2448   -2.1379
            10  C2x C     2.0828    1.7276
            11  N2x N     0.6931    1.7276
            12  C1b C    -1.0276   -0.4793
            13  O1a O    -0.4966   -2.1345
            14  C2x C     1.3897    2.1276
            15  O2b O    -1.1862    0.3069
            16  P1b P    -1.9931    0.3069
            17  O1c O    -2.7897    0.3069
            18  O1c O    -1.9897    1.1035
            19  O3b O    -1.9966   -0.4931
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7   8 1
            20   11  14 2


entry: C03537
name: --- - S-Acetylthioethanolamine
formula: C4H9NOS
kcf:
ATOM        7
            1   S2a S    17.8524  -15.7887
            2   C5a C    16.6422  -15.0870
            3   C1b C    19.0626  -15.0870
            4   C1a C    16.6422  -13.6903
            5   O5a O    15.4320  -15.7950
            6   C1b C    20.2792  -15.7887
            7   N1a N    21.4894  -15.0870
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1


entry: C03539
formula: C9H17NO6S
name:
--- 
- S-Ribosyl-L-homocysteine
- S-D-Ribosyl-L-homocysteine
- Ribose-5-S-homocysteine
- S-Ribosylhomocysteine
- S-(5-Deoxy-D-ribos-5-yl)-L-homocysteine

kcf:
ATOM        17
            1   O1a O    14.4336   -7.2731
            2   C1y C    13.6598   -7.5179
            3   O2x O    12.9824   -7.0138
            4   C1y C    13.4039   -8.2642
            5   C1y C    12.3266   -7.4834
            6   C1y C    12.5818   -8.2642
            7   O1a O    13.6495   -9.0587
            8   C1b C    11.5527   -7.2420
            9   O1a O    12.3163   -9.0553
            10  S2a S    10.8892   -7.7393
            11  C1b C    10.1678   -7.3213
            12  C1b C     9.4457   -7.7359
            13  C1c C     8.7270   -7.3213
            14  C6a C     8.0049   -7.7359
            15  N1a N     8.7270   -6.4855
            16  O6a O     7.2870   -7.3213
            17  O6a O     8.0049   -8.5683
BOND        17
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1 #Up
            8     6   9 1 #Down
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1 #Up
            15   14  16 1
            16   14  17 2
            17    5   6 1


entry: C03540
name: --- - S-Substituted L-cysteine
formula: C3H6NO2SR
kcf:
ATOM        8
            1   C1c C    18.9856  -14.9956
            2   C1b C    17.8254  -14.2093
            3   C6a C    20.3069  -14.5315
            4   N1a N    19.0372  -16.4393
            5   S2a S    16.7298  -15.0277
            6   O6a O    21.4476  -15.3436
            7   O6a O    20.3069  -13.1457
            8   R   R    15.4472  -14.4670
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1


entry: C03541
name: --- - Tetrahydrofolyl-[Glu](n) - Tetrahydrofolyl-[Glu](n+1) - THF-polyglutamate
formula: C24H30N8O9(C5H7NO3)n
kcf:
ATOM        50
            1   C8y C    -5.2414    0.8069
            2   C8y C    -5.2345    1.4138
            3   N1x N    -4.7172    0.5034
            4   C8y C    -5.7621    0.5069
            5   N1x N    -4.7069    1.7172
            6   N5x N    -5.7621    1.7172
            7   C1y C    -4.1862    0.8069
            8   N4x N    -6.2897    0.8069
            9   O5x O    -5.7621   -0.1000
            10  C1x C    -4.1862    1.4103
            11  C8y C    -6.2897    1.4138
            12  C1b C    -3.6621    0.4966
            13  N1a N    -6.8103    1.7172
            14  N1b N    -3.1414    0.7966
            15  C8y C    -2.6138    0.4931
            16  C8x C    -2.6172   -0.1103
            17  C8x C    -2.0897    0.7966
            18  C8x C    -2.0931   -0.4172
            19  C8x C    -1.5655    0.4931
            20  C8y C    -1.5690   -0.1172
            21  C5a C    -1.0448   -0.4207
            22  N1b N    -0.5138   -0.1207
            23  O5a O    -1.0448   -1.0276
            24  C1c C     0.0069   -0.4241
            25  C1b C     0.5345   -0.1241
            26  C6a C     0.0034   -1.0345
            27  C1b C     1.0621   -0.4310
            28  O6a O    -0.5207   -1.3345
            29  O6a O     0.5276   -1.3379
            30  C5a C     1.5793   -0.1241
            31  N1b N     2.3103   -0.4241
            32  O5a O     1.5759    0.4793
            33  C1c C     2.8345   -0.7276
            34  C5a C     3.3586   -0.4207
            35  C1b C     2.8379   -1.3345
            36  N1b N     3.3586    0.4000
            37  O5a O     3.8862   -0.7207
            38  C1b C     3.3586   -1.6345
            39  C1c C     3.8828    0.7103
            40  C6a C     3.3586   -2.2414
            41  C1b C     4.4103    0.4069
            42  C6a C     3.8759    1.3172
            43  O6a O     3.8828   -2.5448
            44  O6a O     2.8310   -2.5448
            45  C1b C     4.4138   -0.2000
            46  O6a O     3.3483    1.6138
            47  O6a O     4.4000    1.6241
            48  C6a C     4.9414   -0.4966
            49  O6a O     4.9483   -1.1035
            50  O6a O     5.4655   -0.1897
BOND        52
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32   31  33 1
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 2
            37   35  38 1
            38   36  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   40  43 1
            43   40  44 2
            44   41  45 1
            45   42  46 1
            46   42  47 2
            47   45  48 1
            48   48  49 1
            49   48  50 2
            50    7  10 1
            51    8  11 1
            52   19  20 1


entry: C03542
name: --- - Thiopurine S-methylether
formula: C6H6N4S
comment: generic compound
kcf:
ATOM        11
            1   C8y C    18.5427  -14.5018
            2   C8y C    18.5427  -13.0868
            3   C8y C    17.3220  -15.2063
            4   N4x N    19.8909  -14.9330
            5   N5x N    19.8849  -12.6434
            6   N5x N    17.3158  -12.3824
            7   N5x N    16.0891  -14.4958
            8   S2a S    17.3220  -16.5302
            9   C8x C    20.7229  -13.7913
            10  C8x C    16.0829  -13.0928
            11  C1a C    16.1742  -17.1923
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 2
            10    8  11 1
            11    5   9 2
            12    7  10 1


entry: C03543
name: --- - Undecaprenyl diphosphate
formula: C55H92O7P2
kcf:
ATOM        64
            1   P1b P    26.9267   -8.8792
            2   O2c O    27.7586   -8.8792
            3   O1c O    26.9267   -8.0508
            4   O3b O    26.9336   -9.7077
            5   P1b P    28.5871   -8.8792
            6   O1c O    28.5871   -8.0508
            7   O1c O    29.4121   -8.8792
            8   O3b O    28.5871   -9.7077
            9   O2b O    26.0500   -8.8667
            10  C2b C    -4.0830   -8.8083
            11  C1b C    -3.3685   -8.3958
            12  C2c C    -4.7975   -8.3958
            13  C1a C    -5.5119   -8.8083
            14  C1a C    -4.7975   -7.5708
            15  C1b C    -2.6541   -8.8083
            16  C2b C    -1.2251   -8.8083
            17  C1b C    -0.5107   -8.3958
            18  C2c C    -1.9396   -8.3958
            19  C1a C    -1.9396   -7.5708
            20  C1b C     0.2038   -8.8083
            21  C2b C     1.6328   -8.8083
            22  C1b C     2.3472   -8.3958
            23  C2c C     0.9183   -8.3958
            24  C1a C     0.9183   -7.5708
            25  C1b C     3.0617   -8.8083
            26  C2b C     4.4906   -8.8083
            27  C1b C     5.2051   -8.3958
            28  C2c C     3.7762   -8.3958
            29  C1a C     3.7762   -7.5708
            30  C1b C     5.9196   -8.8083
            31  C2b C     7.3485   -8.8083
            32  C1b C     8.0630   -8.3958
            33  C2c C     6.6341   -8.3958
            34  C1a C     6.6341   -7.5708
            35  C1b C     8.7775   -8.8083
            36  C2b C    10.2064   -8.8083
            37  C1b C    10.9209   -8.3958
            38  C2c C     9.4919   -8.3958
            39  C1a C     9.4919   -7.5708
            40  C1b C    11.6354   -8.8083
            41  C2b C    13.0643   -8.8083
            42  C1b C    13.7788   -8.3958
            43  C2c C    12.3498   -8.3958
            44  C1a C    12.3498   -7.5708
            45  C1b C    14.4932   -8.8083
            46  C2b C    15.9222   -8.8083
            47  C1b C    16.6367   -8.3958
            48  C2c C    15.2077   -8.3958
            49  C1a C    15.2077   -7.5708
            50  C1b C    17.3511   -8.8083
            51  C2b C    18.7801   -8.8083
            52  C1b C    19.4945   -8.3958
            53  C2c C    18.0656   -8.3958
            54  C1a C    18.0656   -7.5708
            55  C1b C    20.2090   -8.8083
            56  C2b C    21.6379   -8.8083
            57  C1b C    22.3524   -8.3958
            58  C2c C    20.9235   -8.3958
            59  C1a C    20.9235   -7.5708
            60  C1b C    23.0669   -8.8083
            61  C2b C    24.4958   -8.8083
            62  C1b C    25.2103   -8.3958
            63  C2c C    23.7814   -8.3958
            64  C1a C    23.7814   -7.5708
BOND        63
            1    33  30 1
            2    16  18 2
            3    33  34 1
            4    18  15 1
            5    32  35 1
            6     9   1 1
            7    18  19 1
            8    36  37 1
            9     1   2 1
            10   36  38 2
            11   38  35 1
            12   17  20 1
            13   38  39 1
            14   10  11 1
            15   37  40 1
            16    1   3 1
            17   21  22 1
            18   41  42 1
            19   10  12 2
            20   41  43 2
            21   43  40 1
            22   21  23 2
            23   43  44 1
            24   23  20 1
            25   42  45 1
            26    1   4 2
            27   23  24 1
            28   46  47 1
            29   12  13 1
            30   46  48 2
            31   48  45 1
            32   22  25 1
            33   48  49 1
            34    2   5 1
            35   47  50 1
            36   12  14 1
            37   26  27 1
            38   51  52 1
            39    5   6 1
            40   51  53 2
            41   53  50 1
            42   26  28 2
            43   53  54 1
            44   28  25 1
            45   52  55 1
            46   11  15 1
            47   28  29 1
            48   56  57 1
            49    5   7 1
            50   56  58 2
            51   58  55 1
            52   27  30 1
            53   58  59 1
            54    5   8 2
            55   57  60 1
            56   16  17 1
            57   31  32 1
            58   61  62 1
            59   61  63 2
            60   63  60 1
            61   31  33 2
            62   63  64 1
            63   62   9 1


entry: C03546
formula: C6H13O9P
name:
--- 
- myo-Inositol 4-phosphate
- D-myo-Inositol 4-phosphate
- 1D-myo-Inositol 4-phosphate
- 1D-myo-Inositol 4-monophosphate
- Inositol 4-phosphate

kcf:
ATOM        16
            1   P1b P    20.9546  -16.1561
            2   O2b O    19.5836  -16.1561
            3   O1c O    22.3317  -16.1561
            4   O1c O    20.9546  -14.7789
            5   O3b O    20.9546  -17.5270
            6   C1y C    18.3959  -15.4738
            7   C1y C    18.3959  -14.0839
            8   C1y C    17.1955  -16.1751
            9   C1y C    17.1955  -13.4017
            10  O1a O    19.5836  -13.3953
            11  C1y C    16.0015  -15.4738
            12  O1a O    17.1892  -17.5523
            13  C1y C    16.0015  -14.0839
            14  O1a O    17.1892  -12.1643
            15  O1a O    14.8075  -16.1561
            16  O1a O    14.7400  -13.3194
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1 #Up
            15   13  16 1 #Up
            16   11  13 1


entry: C03547
name: --- - omega-Hydroxy fatty acid
formula: H2CO3(CH2)n
kcf:
ATOM        5
            1   C6a C     0.5862    0.0862
            2   C1b C    -0.2345   -0.3276
            3   O6a O     1.3035   -0.3276
            4   O6a O     0.5862    0.9103
            5   O1a O    -1.2483    0.0862
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C03548
name: --- - trans-2,3-Epoxysuccinate
formula: C4H4O5
kcf:
ATOM        9
            1   C1y C    17.8168  -15.2554
            2   C1y C    19.0020  -14.5684
            3   O2x O    17.8168  -13.8371
            4   C6a C    16.6254  -14.5684
            5   C6a C    20.1869  -15.2554
            6   O6a O    16.6828  -13.0050
            7   O6a O    15.3703  -15.3254
            8   O6a O    20.1869  -16.7633
            9   O6a O    21.3721  -14.5620
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     2   3 1


entry: C03549
name: --- - 2-Hydroxycinnamate - 2-Coumaric acid - o-Coumaric acid - 2-Coumarate
formula: C9H8O3
kcf:
ATOM        12
            1   C8y C    17.2589  -14.7428
            2   C8y C    17.2589  -16.1528
            3   C2b C    18.4637  -14.0444
            4   C8x C    16.0411  -14.0507
            5   C8x C    16.0411  -16.8643
            6   O1a O    18.4702  -16.8515
            7   C2b C    19.6752  -14.7365
            8   C8x C    14.8298  -14.7428
            9   C8x C    14.8298  -16.1528
            10  C6a C    20.8800  -14.0378
            11  O6a O    22.0849  -14.7365
            12  O6a O    20.8736  -12.6407
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12    8   9 1


entry: C03557
name: --- - (2-Aminoethyl)phosphonate - 2-Aminoethylphosphonate - Ciliatine
formula: C2H8NO3P
kcf:
ATOM        7
            1   C1b C    18.4075  -15.0886
            2   P1b P    18.4075  -13.6919
            3   C1b C    17.1912  -15.7902
            4   O1c O    17.0045  -13.6919
            5   O1c O    19.8042  -13.6919
            6   O3b O    18.4075  -12.2889
            7   N1a N    17.1912  -17.1866
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C03561
name: --- - (R)-3-Hydroxybutanoyl-CoA - (3R)-3-Hydroxybutanoyl-CoA
formula: C25H42N7O18P3S
kcf:
ATOM        54
            1   N4y N     0.6552    2.1724
            2   C1y C    -0.2172    1.5828
            3   C8y C     1.9690    2.1724
            4   C8x C     0.6552    2.9310
            5   O2x O    -0.8345    2.0310
            6   C1y C    -0.4414    0.8759
            7   C8y C     1.9690    2.9310
            8   N5x N     2.6172    1.7897
            9   N5x N     1.3103    3.3138
            10  C1y C    -1.4483    1.5931
            11  C1y C    -1.2069    0.8759
            12  O1a O     0.0000    0.2724
            13  C8y C     2.6172    3.3069
            14  C8x C     3.2759    2.1724
            15  C1b C    -2.1483    1.8138
            16  O2b O    -1.6483    0.2690
            17  N5x N     3.2759    2.9310
            18  N1a N     2.6172    4.0552
            19  O2b O    -3.1759    1.3276
            20  P1b P    -2.3862    0.2655
            21  P1b P    -4.3724    1.3138
            22  O1c O    -2.3345    1.0586
            23  O1c O    -3.1241    0.3276
            24  O3b O    -2.3966   -0.4103
            25  O2c O    -4.3759   -0.3172
            26  O1c O    -4.3828    2.0483
            27  O3b O    -5.1241    1.3276
            28  P1b P    -4.3724   -1.7759
            29  O2b O    -3.5931   -1.7862
            30  O1c O    -4.3690   -2.5379
            31  O3b O    -5.1310   -1.7897
            32  C1b C    -2.9483   -1.4138
            33  C1d C    -2.2966   -1.7862
            34  C1c C    -1.6483   -1.4138
            35  C1a C    -2.2966   -2.5379
            36  C1a C    -2.3069   -0.9586
            37  C5a C    -1.0000   -1.7862
            38  O1a O    -1.6483   -0.6621
            39  N1b N    -0.3483   -1.4103
            40  O5a O    -1.0000   -2.5379
            41  C1b C     0.3000   -1.7862
            42  C1b C     0.9483   -1.4103
            43  C5a C     1.6000   -1.7862
            44  N1b N     2.2483   -1.4103
            45  O5a O     1.6000   -2.5379
            46  C1b C     2.8966   -1.7862
            47  C1b C     3.5483   -1.4103
            48  S2a S     4.1966   -1.7862
            49  C5a C     4.8448   -1.4103
            50  C1b C     5.4966   -1.7862
            51  O5a O     4.8448   -0.6621
            52  C1c C     6.1448   -1.4103
            53  C1a C     6.7965   -1.7862
            54  O1a O     6.1448   -0.6621
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1 #Down
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C03564
name: --- - 1-Pyrroline-2-carboxylate - 1-Pyrroline-2-carboxylic acid
formula: C5H7NO2
kcf:
ATOM        8
            1   C2y C    18.4058  -14.4773
            2   C6a C    19.5221  -15.1211
            3   C1x C    18.4058  -13.1956
            4   N2x N    17.2954  -15.1211
            5   O6a O    19.5163  -16.6887
            6   O6a O    20.6325  -14.4773
            7   C1x C    16.1910  -13.1956
            8   C1x C    16.1910  -14.4773
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: C03565
name: --- - 2''-Nucleotidylgentamicin
formula: C26H51N5O13PR
kcf:
ATOM        46
            1   C1y C     0.2759    0.2966
            2   C1y C     1.6138    0.6759
            3   C1y C    -0.2034    0.9379
            4   O2b O    -0.2310   -0.2034
            5   O2a O     1.8000   -0.0103
            6   C1y C     2.4035    0.4103
            7   O2a O    -0.8310    0.5828
            8   C1y C     0.6000    0.7138
            9   P1b P    -0.2310   -0.9172
            10  C1y C     1.9862   -0.6931
            11  C1x C     1.8207    1.0793
            12  N1a N     3.0172    0.7724
            13  C1y C    -1.0069    1.2690
            14  N1a N     0.7793    1.4000
            15  O2b O    -0.9414   -0.9172
            16  O1c O     0.4862   -0.9172
            17  O3b O    -0.2310   -1.6310
            18  C1y C     2.4655   -1.3448
            19  O2x O     2.7862   -0.9241
            20  O2x O    -1.5897    1.9414
            21  C1y C    -1.7931    1.5379
            22  C1b C    -1.4690   -0.4379
            23  C1y C     3.8000   -0.9586
            24  O1a O     1.9552   -1.8448
            25  C1x C     4.0103   -0.5586
            26  C1y C    -2.8138    1.5724
            27  C1x C    -3.1310    1.1586
            28  N1a N    -1.9862    0.8483
            29  C1y C    -2.1483   -0.6655
            30  C1z C     4.5897   -1.2241
            31  N1b N     3.6172   -1.6448
            32  C1x C    -3.6172    1.8000
            33  C1c C    -2.6310    2.2621
            34  O2x O    -2.7276   -0.2517
            35  C1y C    -2.3724   -1.3483
            36  C1a C     5.2069   -0.8655
            37  O1a O     4.9448   -1.8448
            38  C1a C     4.3035   -2.2379
            39  N1b N    -1.9414    2.4483
            40  C1a C    -3.1379    2.7621
            41  C1y C    -3.3103   -0.6655
            42  C1y C    -3.0862   -1.3483
            43  O1a O    -1.9448   -1.9241
            44  C1a C    -1.5862    3.2793
            45  R   R    -3.9897   -0.4448
            46  O1a O    -3.5069   -1.9241
BOND        49
            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    6  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16    9  17 2
            17   10  18 1
            18   10  19 1
            19   13  20 1
            20   13  21 1
            21   15  22 1
            22   18  23 1
            23   18  24 1
            24   19  25 1
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   29  22 1 #Down
            29   23  30 1
            30   23  31 1
            31   26  32 1
            32   26  33 1
            33   29  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 1
            37   31  38 1
            38   33  39 1
            39   33  40 1
            40   34  41 1
            41   35  42 1
            42   35  43 1 #Up
            43   39  44 1
            44   41  45 1 #Down
            45   42  46 1 #Up
            46    8  11 1
            47   25  30 1
            48   27  32 1
            49   41  42 1


entry: C03566
name: --- - 2''-Nucleotidyltobramycin
formula: C22H43N5O15PR
kcf:
ATOM        44
            1   C1y C    -0.5759    0.6517
            2   C1y C    -1.1483    0.9483
            3   O2a O    -0.1207   -0.0517
            4   O2x O    -0.8897    1.5621
            5   C1y C    -2.1103    0.5310
            6   O2b O    -0.8517   -0.1552
            7   C1y C     0.8862   -0.0517
            8   C1y C    -1.8828    0.9862
            9   C1y C    -2.4621    1.2345
            10  N1a N    -2.9000    0.5310
            11  P1b P    -0.8517   -1.2276
            12  C1y C     1.4724   -0.3034
            13  C1y C     1.2414   -0.7552
            14  C1b C    -2.4517    1.9621
            15  O1a O    -3.2241    1.0345
            16  O2b O    -1.6379   -1.2276
            17  O1c O    -0.0655   -1.2276
            18  O3b O    -0.8517   -2.0138
            19  C1y C     2.3517    0.1034
            20  O1a O     1.1138    0.5241
            21  C1x C     2.2069   -0.3379
            22  N1a N     0.4759   -0.5552
            23  O1a O    -3.2103    1.7586
            24  C1b C    -2.2241   -0.7069
            25  O2a O     3.3276    0.1069
            26  C1y C     2.7759   -0.6379
            27  C1y C    -2.9724   -0.9552
            28  C1y C     3.1138    0.6862
            29  N1a N     3.7379   -0.3759
            30  C1y C    -3.2069   -1.7035
            31  O2x O    -3.6000   -0.4966
            32  C1y C     3.5724    1.3310
            33  O2x O     3.7103    0.8862
            34  C1y C    -3.9966   -1.7035
            35  O1a O    -2.7414   -2.3379
            36  C1y C    -4.2448   -0.9552
            37  C1x C     4.3172    1.0759
            38  N1a N     2.5690    1.3138
            39  C1y C     4.6034    0.6138
            40  O1a O    -4.4586   -2.3414
            41  R   R    -4.9931   -0.7069
            42  C1y C     4.9931    1.3276
            43  N1a N     5.3862    0.6138
            44  O1a O     5.8172    1.0483
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   12  20 1
            20   13  21 1
            21   13  22 1
            22   14  23 1
            23   16  24 1
            24   19  25 1
            25   19  26 1
            26   27  24 1 #Down
            27   25  28 1
            28   26  29 1
            29   27  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1
            33   30  34 1
            34   30  35 1 #Up
            35   31  36 1
            36   32  37 1
            37   32  38 1
            38   33  39 1
            39   34  40 1 #Up
            40   36  41 1 #Down
            41   37  42 1
            42   39  43 1
            43   42  44 1
            44    8   9 1
            45   21  26 1
            46   34  36 1
            47   39  42 1


entry: C03567
name: --- - 2'-Hydroxydihydrodaidzein - 2'-Hydroxy-2,3-dihydrodaidzein
formula: C15H12O5
kcf:
ATOM        20
            1   C1y C    13.5891   -9.3984
            2   C8y C    14.2991   -9.8076
            3   C5x C    12.8645   -9.8111
            4   C1x C    13.5857   -8.5579
            5   C8y C    15.0065   -9.4018
            6   C8x C    14.2991  -10.6302
            7   C8y C    12.1400   -9.3949
            8   O5x O    12.8645  -10.6302
            9   O2x O    12.8611   -8.1453
            10  C8x C    15.7165   -9.8042
            11  O1a O    15.0065   -8.5793
            12  C8x C    15.0099  -11.0470
            13  C8y C    12.1400   -8.5690
            14  C8x C    11.4189   -9.8145
            15  C8y C    15.7165  -10.6267
            16  C8x C    11.4189   -8.1556
            17  C8x C    10.7081   -9.3949
            18  O1a O    16.4307  -11.0324
            19  C8y C    10.7081   -8.5690
            20  O1a O    10.0014   -8.1556
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    7  14 1
            14   10  15 2
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19   19  20 1
            20    9  13 1
            21   12  15 1
            22   17  19 1


entry: C03568
name: --- - 2'-Phosphoadenylylsulfate
formula: C10H15N5O13P2S
kcf:
ATOM        31
            1   C1y C     1.3241   -0.6448
            2   N4y N     1.9897    0.6448
            3   C1y C     1.0931   -1.3655
            4   O2x O     0.7138   -0.2103
            5   C8y C     1.2690    0.8724
            6   C8x C     2.4310    1.2483
            7   C1y C     0.3379   -1.3655
            8   O2b O     1.5345   -1.9724
            9   C1y C     0.1103   -0.6448
            10  C8y C     1.2690    1.6310
            11  N5x N     0.6138    0.4897
            12  N5x N     1.9931    1.8655
            13  O1a O    -0.1034   -1.9690
            14  P1b P     2.2828   -1.9724
            15  C1b C    -0.6034   -0.4103
            16  C8y C     0.6138    2.0069
            17  C8x C    -0.0379    0.8724
            18  O1c O     3.0345   -1.9724
            19  O1c O     2.2828   -1.2207
            20  O3b O     2.2828   -2.7207
            21  O2b O    -1.2793    0.2690
            22  N5x N    -0.0379    1.6310
            23  N1a N     0.6103    2.7586
            24  P1b P    -2.0276    0.2690
            25  O2b O    -2.7793    0.2724
            26  O1c O    -2.0276    1.0207
            27  O3b O    -2.0276   -0.4793
            28  S4a S    -3.5276    0.2724
            29  O1d O    -3.5276    1.0241
            30  O3c O    -3.5276   -0.4759
            31  O3c O    -4.2793    0.2759
BOND        33
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 2
            17   14  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 2
            30   28  31 2
            31    7   9 1
            32   10  12 1
            33   17  22 1


entry: C03569
name: --- - 2,2',3-Trihydroxybiphenyl
formula: C12H10O3
kcf:
ATOM        15
            1   C8y C     0.2621    0.0552
            2   C8y C    -0.3897   -0.3207
            3   C8y C     0.2586    0.8000
            4   C8x C     0.9138   -0.3172
            5   C8y C    -0.3897   -1.0793
            6   C8x C    -1.0448    0.0552
            7   C8y C     0.9034    1.1828
            8   O1a O    -0.3931    1.1724
            9   C8x C     1.5448    0.0345
            10  C8x C    -1.0448   -1.4621
            11  O1a O     0.2621   -1.4517
            12  C8x C    -1.6965   -0.3207
            13  C8x C     1.5552    0.8069
            14  O1a O     0.9483    1.9276
            15  C8x C    -1.6965   -1.0793
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    7  14 1
            14   10  15 2
            15    9  13 1
            16   12  15 1


entry: C03570
name: --- - D-Mannosamine - 2-Amino-2-deoxy-D-mannose
formula: C6H13NO5
kcf:
ATOM        12
            1   C1y C    -0.5414    0.5207
            2   C1y C    -0.5414   -0.3138
            3   O2x O     0.1793    0.9310
            4   C1b C    -1.2552    0.9345
            5   C1y C     0.1793   -0.7276
            6   O1a O    -1.2552   -0.7276
            7   C1y C     0.8966    0.5207
            8   O1a O    -1.9690    0.5207
            9   C1y C     0.8966   -0.3138
            10  O1a O     0.1828   -1.5517
            11  O1a O     1.6103    0.9310
            12  N1a N     1.6103   -0.7276
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Up
            12    7   9 1


entry: C03571
name: --- - 2-Amino-2-methylbutanoate
formula: C5H11NO2
kcf:
ATOM        8
            1   C1d C    18.4445  -15.2825
            2   C6a C    19.6667  -14.5804
            3   C1b C    17.2222  -14.5804
            4   C1a C    19.4751  -16.6043
            5   N1a N    17.6088  -16.6043
            6   O6a O    20.9588  -15.2891
            7   O6a O    19.6667  -13.1632
            8   C1a C    15.9936  -15.2825
BOND        7
            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


entry: C03572
name: --- - 2-Chloro-cis,cis-muconate
formula: C6H5ClO4
kcf:
ATOM        11
            1   C2b C    18.4406  -14.7458
            2   C2c C    19.6510  -14.0440
            3   C2b C    18.4406  -16.1427
            4   C6a C    20.8677  -14.7458
            5   X   Cl   19.6510  -12.6470
            6   C2b C    17.2302  -16.8445
            7   O6a O    20.8612  -16.1427
            8   O6a O    22.0781  -14.0377
            9   C6a C    16.0135  -16.1427
            10  O6a O    16.0198  -14.7458
            11  O6a O    14.8031  -16.8511
BOND        10
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2


entry: C03573
name: --- - 2-Deoxy-alpha-D-glucoside
formula: C6H11O5R
kcf:
ATOM        12
            1   C1y C    17.0995  -13.3486
            2   C1y C    17.0995  -14.7593
            3   O2x O    18.3168  -12.6530
            4   C1b C    15.9014  -12.6530
            5   C1y C    18.3168  -15.4549
            6   O1a O    15.9714  -15.5249
            7   C1y C    19.5341  -13.3486
            8   O1a O    14.8257  -13.5546
            9   C1x C    19.5341  -14.7527
            10  O1a O    18.3168  -16.8526
            11  O2a O    20.6814  -12.6530
            12  R   R    21.8924  -13.3550
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11   11  12 1
            12    7   9 1


entry: C03574
name: --- - 2-Formylaminobenzaldehyde
formula: C8H7NO2
kcf:
ATOM        11
            1   C8y C    18.4655  -15.1226
            2   C8y C    18.4655  -13.7120
            3   C8x C    17.2407  -15.8345
            4   N1b N    19.6710  -15.8151
            5   C8x C    17.2407  -13.0129
            6   C4a C    19.6710  -13.0129
            7   C8x C    16.0288  -15.1226
            8   C4a C    19.6775  -17.2130
            9   C8x C    16.0288  -13.7120
            10  O4a O    20.8766  -13.7055
            11  O4a O    20.8829  -17.9057
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 2
            10    8  11 2
            11    7   9 1


entry: C03575
name: --- - 2-Iodophenol methyl ether
formula: C7H7IO
kcf:
ATOM        9
            1   C8y C    17.7967  -14.4293
            2   C8y C    19.0130  -15.1272
            3   C8x C    16.5866  -15.1272
            4   O2a O    17.7902  -13.0402
            5   C8x C    19.0130  -16.5357
            6   X   I    20.2167  -14.4293
            7   C8x C    16.5866  -16.5357
            8   C1a C    19.1339  -12.2723
            9   C8x C    17.7967  -17.2464
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7   9 2


entry: C03576
name: --- - 2-Mercaptoethanesulfonate - CoM - Coenzyme M - HS-CoM
formula: C2H6O3S2
kcf:
ATOM        7
            1   C1b C    18.2788  -15.2314
            2   S4a S    18.2497  -13.6617
            3   C1b C    19.7499  -15.6485
            4   O1d O    16.9930  -13.6733
            5   O3c O    18.2382  -12.3932
            6   O3c O    19.5126  -13.6558
            7   S1a S    19.7322  -17.1603
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     2   6 2
            6     3   7 1


entry: C03577
name: --- - 20-Hydroxyleukotriene E4 - 20-OH-LTE4 - 20-OH-Leukotriene E4
formula: C23H37NO6S
kcf:
ATOM        31
            1   C1c C    18.4303  -13.1731
            2   C1c C    19.5703  -12.5182
            3   S2a S    20.9291  -14.1406
            4   C2b C    17.2903  -12.5122
            5   C1b C    20.7103  -13.1852
            6   O1a O    19.5763  -11.2026
            7   C1b C    22.4809  -14.7618
            8   C2b C    16.1444  -13.1671
            9   C1b C    21.8563  -12.5303
            10  C1c C    22.4809  -16.3382
            11  C2b C    15.0044  -12.5001
            12  C1b C    22.9963  -13.1913
            13  C6a C    23.6268  -16.9992
            14  N1a N    21.2009  -17.0632
            15  C2b C    13.8584  -13.1549
            16  C6a C    24.1422  -12.5365
            17  O6a O    23.6907  -18.3851
            18  O6a O    24.7668  -16.3322
            19  C2b C    12.7184  -12.4940
            20  O6a O    25.2761  -13.2035
            21  O6a O    24.1422  -11.2207
            22  C2b C    11.5603  -13.0155
            23  C1b C    11.5544  -14.6405
            24  C2b C    12.5609  -15.4894
            25  C2b C    13.9251  -15.4833
            26  C1b C    15.0469  -14.8527
            27  C1b C    16.1686  -15.5439
            28  C1b C    17.3329  -14.9134
            29  C1b C    18.4546  -15.6046
            30  C1b C    19.7400  -14.9074
            31  O1a O    20.8983  -15.6531
BOND        30
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   19  22 2
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1


entry: C03578
name: --- - 23,24-Dihydrocucurbitacin
formula: C31H45O8R
kcf:
ATOM        40
            1   C1z C     0.0241   -0.4690
            2   C1z C     0.0276    0.3000
            3   C1y C    -0.6414   -0.8586
            4   C1x C     1.3552   -0.4759
            5   C1a C     0.0241   -1.2172
            6   C1y C     0.6897    0.6828
            7   C1x C    -0.6448    0.6793
            8   C1a C     0.0241    1.2138
            9   C1z C    -1.3035   -0.4759
            10  C1x C    -0.6345   -1.6241
            11  C1y C     1.3586    0.2931
            12  C1d C     0.6897    1.4345
            13  C5x C    -1.3103    0.2897
            14  C1y C    -1.9621   -0.8621
            15  R   R    -1.8724    0.1276
            16  C2x C    -1.2966   -2.0000
            17  O1a O     2.0586    0.6966
            18  C5a C     1.3345    1.8138
            19  C1a C    -0.0966    1.8690
            20  O1a O     0.6793    2.2931
            21  O5x O    -1.9621    0.6621
            22  C2y C    -1.9621   -1.6207
            23  C1x C    -2.6172   -0.4862
            24  C1b C     1.9862    1.4345
            25  O5a O     1.3345    2.5621
            26  C1z C    -2.6172   -2.0035
            27  C1y C    -3.2690   -0.8621
            28  C1b C     2.6379    1.8069
            29  C5x C    -3.2690   -1.6207
            30  C1a C    -3.1552   -2.5345
            31  C1a C    -2.0759   -2.5724
            32  O1a O    -3.9172   -0.4862
            33  C1d C     3.2828    1.4276
            34  O5x O    -3.9207   -1.9931
            35  O7a O     3.2897    0.6379
            36  C1a C     3.9345    1.8000
            37  C1a C     3.9276    1.0552
            38  C7a C     3.2897   -0.0517
            39  C1a C     3.9448   -0.4172
            40  O7a O     2.6448   -0.4379
BOND        43
            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
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1
            33   29  34 2
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37   35  38 1
            38   38  39 1
            39   38  40 2
            40    6  11 1
            41    9  13 1
            42   16  22 2
            43   27  29 1


entry: C03579
name: --- - 2beta-Hydroxygibberellin 1 - Gibberellin A8
formula: C19H24O7
kcf:
ATOM        26
            1   C1z C     3.8686  -11.2402
            2   C1y C     5.1741  -11.2402
            3   C1y C     3.8686  -11.9947
            4   O7x O     3.8686  -10.4927
            5   C1x C     3.2135  -10.8685
            6   C1z C     5.1741  -11.9947
            7   C1x C     5.8286  -10.8582
            8   C1y C     4.5232  -12.3740
            9   C1z C     3.2135  -12.3775
            10  C7x C     2.9590  -11.5988
            11  C1y C     2.5659  -11.2402
            12  C1x C     5.8320  -12.3740
            13  C1x C     5.1707  -12.9698
            14  C1x C     6.4865  -11.2333
            15  C6a C     4.5232  -13.3802
            16  C1y C     2.5659  -11.9947
            17  C1a C     3.2100  -13.1216
            18  O7x O     3.5824  -11.5712
            19  C1z C     6.4900  -11.9982
            20  C2y C     6.4865  -12.9698
            21  O6a O     3.8755  -13.7484
            22  O6a O     5.1672  -13.7484
            23  O1a O     1.9184  -12.3671
            24  O1a O     7.2383  -11.9947
            25  C2a C     7.0176  -13.4967
            26  O1a O     1.9185  -10.8680
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16    9  17 1 #Up
            17   10  18 2
            18   12  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 2
            22   16  23 1 #Up
            23   19  24 1 #Down
            24   20  25 2
            25    6   8 1
            26    9  10 1 #Down
            27   11  16 1
            28   14  19 1
            29   19  20 1 #Up
            30   11  26 1 #Up


entry: C03580
name: --- - 3''-Adenylylspectinomycin
formula: C24H36N7O13P
kcf:
ATOM        45
            1   C1y C    -1.9000   -0.5207
            2   C1y C    -1.9000   -1.2793
            3   C1y C    -1.2414   -0.1448
            4   O2x O    -2.5552   -0.1345
            5   C1y C    -1.2414   -1.6621
            6   O2x O    -2.5621   -1.6586
            7   C1y C    -0.5931   -0.5207
            8   O2b O    -1.2379    0.9276
            9   C1y C    -3.2207   -0.5172
            10  C1y C    -0.5931   -1.2793
            11  N1b N    -1.2379   -2.4138
            12  C1z C    -3.2241   -1.2828
            13  N1b N     0.4414   -0.0828
            14  P1b P    -0.4000    0.9276
            15  O2x O    -3.8793   -0.1207
            16  O1a O     0.0586   -1.6517
            17  C1a C    -0.5897   -2.7862
            18  C5x C    -3.8966   -1.6621
            19  O1a O    -3.2207   -2.0310
            20  C1a C     1.1310   -0.4448
            21  O2b O     0.3448    0.9276
            22  O1c O    -0.4000    1.7655
            23  O3b O    -0.4000    0.1793
            24  C1y C    -4.5517   -0.5034
            25  C1x C    -4.5379   -1.2862
            26  O5x O    -3.9000   -2.4138
            27  C1b C     1.3655    0.3862
            28  C1a C    -5.1966   -0.1207
            29  C1y C     2.0759    0.1517
            30  O2x O     2.6793    0.5862
            31  C1y C     2.3034   -0.5655
            32  C1y C     3.2897    0.1517
            33  C1y C     3.0586   -0.5655
            34  O1a O     1.8621   -1.1724
            35  N4y N     3.9552    1.4414
            36  O1a O     3.5000   -1.1724
            37  C8y C     3.2345    1.6690
            38  C8x C     4.3966    2.0448
            39  C8y C     3.2345    2.4276
            40  N5x N     2.5793    1.2862
            41  N5x N     3.9586    2.6621
            42  C8y C     2.5793    2.8034
            43  C8x C     1.9276    1.6690
            44  N5x N     1.9276    2.4276
            45  N1a N     2.5759    3.5552
BOND        50
            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    6  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1
            15   10  16 1 #Down
            16   11  17 1
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 2
            23   15  24 1
            24   18  25 1
            25   18  26 2
            26   21  27 1
            27   24  28 1 #Up
            28   29  27 1 #Up
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Down
            34   32  35 1 #Up
            35   33  36 1 #Down
            36   35  37 1
            37   35  38 1
            38   37  39 2
            39   37  40 1
            40   38  41 2
            41   39  42 1
            42   40  43 2
            43   42  44 2
            44   42  45 1
            45    7  10 1
            46    9  12 1
            47   24  25 1
            48   32  33 1
            49   39  41 1
            50   43  44 1


entry: C03581
name: --- - 3'-Phosphomononucleotides
formula: C5H10O7PR
kcf:
ATOM        14
            1   C1y C     0.2345   -0.2103
            2   C1y C    -0.0103    0.5586
            3   C1y C     1.0483   -0.2103
            4   O2b O    -0.2448   -0.8621
            5   O2x O     0.6379    1.0310
            6   C1b C    -0.7793    0.8138
            7   C1y C     1.2966    0.5586
            8   O1a O     1.5207   -0.8655
            9   P1b P    -1.0552   -0.8621
            10  O1a O    -0.9414    1.6035
            11  R   R     2.2655    1.0172
            12  O1c O    -1.8621   -0.8621
            13  O1c O    -1.0552   -0.0517
            14  O3b O    -1.0586   -1.6690
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14    5   7 1


entry: C03582
name: --- - 3,4',5-Trihydroxystilbene - Resveratrol
formula: C14H12O3
kcf:
ATOM        17
            1   C8y C    19.4600  -21.8400
            2   C8x C    19.4600  -23.2400
            3   C8x C    20.6724  -23.9400
            4   C8y C    21.8849  -23.2400
            5   C8x C    21.8849  -21.8400
            6   C8x C    20.6724  -21.1400
            7   O1a O    23.1160  -23.9510
            8   C2b C    18.2476  -21.1400
            9   C2b C    17.0521  -21.8304
            10  C8y C    15.8647  -21.1449
            11  C8x C    15.8646  -19.7402
            12  C8y C    14.6521  -19.0403
            13  C8x C    13.4397  -19.7404
            14  C8y C    13.4399  -21.1451
            15  C8x C    14.6524  -21.8450
            16  O1a O    14.6520  -17.6402
            17  O1a O    12.2298  -21.8439
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   12  16 1
            18   14  17 1


entry: C03584
name: --- - 3-(Uracil-1-yl)-L-alanine - Willardiine
formula: C7H9N3O4
kcf:
ATOM        14
            1   N4y N    17.8011  -15.1204
            2   C8y C    16.5899  -14.4091
            3   C1b C    17.7948  -16.5112
            4   C8x C    19.0189  -14.4091
            5   N4x N    16.5899  -12.9990
            6   O5x O    15.3786  -15.1013
            7   C1c C    18.9676  -17.3060
            8   C8x C    19.0189  -12.9990
            9   C8y C    17.8011  -12.3005
            10  C6a C    20.3006  -16.8445
            11  N1a N    18.9484  -18.7475
            12  O5x O    17.7948  -10.9097
            13  O6a O    21.4351  -17.6584
            14  O6a O    20.3006  -15.4537
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 1 #Up
            11    9  12 2
            12   10  13 1
            13   10  14 2
            14    8   9 1


entry: C03585
name: --- - 3-Chloro-cis,cis-muconate
formula: C6H5ClO4
kcf:
ATOM        11
            1   C2c C     0.0586    0.3069
            2   C2b C     0.0586   -0.4448
            3   C2b C     0.7069    0.6828
            4   X   Cl   -0.5897    0.6828
            5   C2b C    -0.5897   -0.8172
            6   C6a C     1.3586    0.3069
            7   C6a C    -1.2414   -0.4448
            8   O6a O     1.3552   -0.4414
            9   O6a O     2.0069    0.6828
            10  O6a O    -1.2379    0.3069
            11  O6a O    -1.8897   -0.8207
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: C03586
formula: C6H6O4
name:
--- 
- 2-Oxo-2,3-dihydrofuran-5-acetate
- 3-Oxoadipate enol-lactone
- 4,5-Dihydro-5-oxofuran-2-acetate
- 5-Oxo-4,5-dihydrofuran-2-acetate

kcf:
ATOM        10
            1   C2y C    16.5542  -13.8456
            2   O7x O    17.7977  -14.9046
            3   C2x C    16.5542  -15.8179
            4   C1b C    17.9093  -13.3009
            5   C7x C    19.1897  -15.8879
            6   C1x C    17.9093  -16.4836
            7   C6a C    19.1197  -13.9352
            8   O7x O    20.4538  -15.8823
            9   O6a O    20.0686  -13.4125
            10  O6a O    19.1033  -15.0641
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 2
            10    5   6 1


entry: C03587
name: --- - 3beta-Hydroxysterol ester
formula: C28H41OR
kcf:
ATOM        30
            1   C1y C     0.3103   -0.5000
            2   C2y C    -0.3552   -0.8862
            3   C1z C     0.3138    0.2690
            4   C1x C     1.6414   -0.5034
            5   C1y C    -1.0172   -0.5069
            6   C2x C    -0.3655   -1.7172
            7   C1y C     0.9793    0.6517
            8   C1x C    -0.3586    0.6483
            9   C1a C     0.3172    1.0862
            10  C1x C     1.6448    0.2621
            11  C1z C    -1.6759   -0.8931
            12  C1x C    -1.0241    0.2621
            13  C2x C    -1.0103   -2.0310
            14  C1c C     0.9828    1.4034
            15  C2y C    -1.6759   -1.6517
            16  C1x C    -2.3310   -0.5172
            17  C1a C    -1.6759   -0.1759
            18  C2b C     1.6345    1.7759
            19  C1a C     0.3345    1.7793
            20  C1x C    -2.3310   -2.0345
            21  C1x C    -2.9828   -0.8931
            22  C2b C     2.2828    1.3966
            23  C1y C    -2.9828   -1.6517
            24  C2c C     2.9310    1.7724
            25  O2a O    -3.6345   -2.0241
            26  C1c C     3.5793    1.3931
            27  C2a C     2.9345    2.5207
            28  R   R    -4.2793   -1.6448
            29  C1a C     4.2310    1.7655
            30  C1a C     3.5793    0.6448
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 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
            17   14  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30    7  10 1
            31    8  12 1
            32   13  15 2
            33   21  23 1


entry: C03588
name: --- - 4,5alpha-Dihydrocortisone
formula: C21H30O5
kcf:
ATOM        26
            1   C1y C    19.7397  -17.5556
            2   C1y C    18.5428  -18.2565
            3   C1z C    19.7460  -16.1790
            4   C1x C    22.1335  -17.5680
            5   C1y C    17.3523  -17.5743
            6   C1x C    18.5552  -19.6332
            7   C1z C    20.9428  -15.4844
            8   C1x C    18.5367  -15.4907
            9   C1a C    19.5909  -14.7589
            10  C1x C    22.1397  -16.1852
            11  C1z C    16.1677  -18.2628
            12  C5x C    17.3399  -16.1914
            13  C1x C    17.3584  -20.3153
            14  C5a C    20.9491  -14.1386
            15  O1a O    22.2886  -15.4844
            16  C1y C    16.1677  -19.6271
            17  C1x C    14.9895  -17.5929
            18  C1a C    15.8639  -16.8611
            19  O5x O    16.1677  -15.5216
            20  C1b C    22.1211  -13.4689
            21  O5a O    19.7832  -13.4565
            22  C1x C    14.9895  -20.3153
            23  C1x C    13.8173  -18.2628
            24  O1a O    23.2870  -14.1449
            25  C5x C    13.8173  -19.6271
            26  O5x O    12.6453  -20.2968
BOND        29
            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    7  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 2
            19   14  20 1
            20   14  21 2
            21   16  22 1
            22   17  23 1
            23   20  24 1
            24   22  25 1
            25   25  26 2
            26    7  10 1
            27    8  12 1
            28   13  16 1
            29   23  25 1


entry: C03589
name: --- - 4-Hydroxy-2-oxopentanoate - 4-Hydroxy-2-oxovalerate
formula: C5H8O4
kcf:
ATOM        9
            1   C5a C     0.5552   -0.3207
            2   C1b C    -0.1552   -0.7345
            3   C6a C     0.5552    0.5034
            4   O5a O     1.2690   -0.7345
            5   C1c C    -0.8724   -0.3207
            6   O6a O    -0.1586    0.9172
            7   O6a O     1.2690    0.9172
            8   C1a C    -0.8724    0.5034
            9   O1a O    -1.5862   -0.7345
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 1


entry: C03590
name: --- - 4-Hydroxyphenylglyoxylate - 4-Hydroxybenzoylformate
formula: C8H6O4
kcf:
ATOM        12
            1   C5a C    19.6119  -14.0643
            2   C8y C    18.4163  -14.7574
            3   C6a C    20.8076  -14.7639
            4   O5a O    19.6246  -12.6780
            5   C8x C    18.4163  -16.1567
            6   C8x C    17.2016  -14.0643
            7   O6a O    20.7566  -16.2583
            8   O6a O    22.0159  -14.0771
            9   C8x C    17.2016  -16.8625
            10  C8x C    15.9997  -14.7574
            11  C8y C    15.9997  -16.1567
            12  O1a O    14.8041  -16.8435
BOND        12
            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     5   9 1
            9     6  10 2
            10    9  11 2
            11   11  12 1
            12   10  11 1


entry: C03591
name: --- - 5-Chloro-3-methylcatechol
formula: C7H7ClO2
kcf:
ATOM        10
            1   C8y C    19.6629  -14.7668
            2   C8y C    19.6629  -16.1750
            3   C8y C    18.4403  -14.0690
            4   O1a O    20.8663  -14.0625
            5   C8x C    18.4403  -16.8854
            6   C1a C    20.8728  -16.8663
            7   C8x C    17.2369  -14.7668
            8   O1a O    18.4403  -12.6736
            9   C8y C    17.2369  -16.1750
            10  X   Cl   16.0271  -16.8598
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     9  10 1
            10    7   9 1


entry: C03592
name: --- - 5-Methyl-2'-deoxycytidine
formula: C10H15N3O4
kcf:
ATOM        17
            1   C1y C    -0.3483   -0.1483
            2   N4y N     0.4379    0.1069
            3   O2x O    -1.0172    0.3379
            4   C1x C    -0.6034   -0.9310
            5   C8y C     0.6069    0.9138
            6   C8x C     1.0483   -0.4448
            7   C1y C    -1.6862   -0.1483
            8   C1y C    -1.4276   -0.9310
            9   N5x N     1.3931    1.1690
            10  O5x O    -0.0069    1.4655
            11  C8y C     1.8310   -0.1897
            12  C1b C    -2.4690    0.1069
            13  O1a O    -1.9138   -1.6000
            14  C8y C     2.0035    0.6172
            15  C1a C     2.4448   -0.7448
            16  O1a O    -3.0828   -0.4483
            17  N1a N     2.7897    0.8690
BOND        18
            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    7   8 1
            18   11  14 1


entry: C03594
name: --- - 7alpha-Hydroxycholesterol - Cholest-5-ene-3beta,7alpha-diol
formula: C27H46O2
kcf:
ATOM        29
            1   C1y C    19.2335  -15.7985
            2   C1y C    18.0252  -16.5059
            3   C1z C    19.2399  -14.4023
            4   C1x C    21.6503  -15.8109
            5   C1y C    16.8231  -15.8109
            6   C1y C    18.0765  -17.8771
            7   C1y C    20.4482  -13.7073
            8   C1x C    18.0190  -13.7136
            9   C1a C    18.9495  -13.0249
            10  C1x C    21.6503  -14.4148
            11  C1z C    15.6273  -16.5122
            12  C1x C    16.8105  -14.4210
            13  C2x C    16.8994  -18.5783
            14  O1a O    19.2534  -18.5594
            15  C1c C    20.4543  -12.3424
            16  C2y C    15.6273  -17.8896
            17  C1x C    14.4315  -15.8297
            18  C1a C    15.4332  -15.2538
            19  C1b C    21.6314  -11.6663
            20  C1a C    19.2074  -11.5199
            21  C1x C    14.4315  -18.5844
            22  C1x C    13.2544  -16.5122
            23  C1b C    22.8085  -12.3550
            24  C1y C    13.2544  -17.8896
            25  C1b C    22.8085  -13.7136
            26  O1a O    12.0712  -18.5657
            27  C1c C    24.1733  -13.7136
            28  C1a C    24.8495  -12.5365
            29  C1a C    24.8495  -14.8907
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29    7  10 1
            30    8  12 1
            31   13  16 2
            32   22  24 1


entry: C03595
name: --- - 8,11,14-Eicosatrienoyl-CoA - 8,11,14-Icosatrienoyl-CoA - (8Z,11Z,14Z)-Icosatrienoyl-CoA
formula: C41H68N7O17P3S
kcf:
ATOM        69
            1   N4y N    -1.1862    2.5759
            2   C1y C    -1.7690    2.4207
            3   C8y C    -0.7172    2.2034
            4   C8x C    -0.9690    3.1379
            5   O2x O    -2.2586    2.7759
            6   C1y C    -1.9517    1.8586
            7   C8y C    -0.2069    2.5276
            8   N5x N    -0.6793    1.6000
            9   N5x N    -0.3690    3.1103
            10  C1y C    -2.7448    2.4276
            11  C1y C    -2.5586    1.8586
            12  O1a O    -1.5931    1.3759
            13  C8y C     0.3310    2.2621
            14  C8x C    -0.1379    1.3241
            15  C1b C    -3.3103    2.6034
            16  O2b O    -2.8586    1.4310
            17  N5x N     0.3655    1.6586
            18  N1a N     0.8552    2.5621
            19  O2b O    -4.1207    2.2172
            20  P1b P    -3.4966    1.4345
            21  P1b P    -5.1207    1.7897
            22  O1c O    -4.0793    1.4172
            23  O1c O    -3.5000    0.8310
            24  O3b O    -3.5448    2.0862
            25  O2c O    -5.1207    0.5793
            26  O1c O    -5.1310    2.3759
            27  O3b O    -5.7241    1.7966
            28  P1b P    -5.1207   -0.6552
            29  O2b O    -4.4724   -0.6552
            30  O1c O    -5.1276   -1.3069
            31  O3b O    -5.7172   -0.6552
            32  C1b C    -3.9138   -0.3276
            33  C1d C    -3.3517   -0.6552
            34  C1c C    -2.7862   -0.3241
            35  C1a C    -3.3517   -1.3035
            36  C1a C    -3.3552   -0.0034
            37  C5a C    -2.2621   -0.6276
            38  O1a O    -2.7897    0.3241
            39  N1b N    -1.7035   -0.2966
            40  O5a O    -2.2655   -1.2759
            41  C1b C    -1.1414   -0.6241
            42  C1b C    -0.5793   -0.2966
            43  C5a C    -0.0207   -0.6207
            44  N1b N     0.5448   -0.2931
            45  O5a O    -0.0241   -1.2690
            46  C1b C     1.1103   -0.6172
            47  C1b C     1.6690   -0.2897
            48  S2a S     2.2310   -0.6138
            49  C5a C     2.7621   -0.3138
            50  C1b C     3.2966   -0.6207
            51  O5a O     2.7621    0.3069
            52  C1b C     3.8310   -0.3138
            53  C1b C     4.3655   -0.6241
            54  C1b C     4.9000   -0.3172
            55  C1b C     5.4345   -0.6276
            56  C1b C     5.9931   -0.3034
            57  C2b C     6.5517   -0.6241
            58  C2b C     6.5517   -1.2690
            59  C1b C     5.9931   -1.5931
            60  C2b C     5.9931   -2.2345
            61  C2b C     5.4379   -2.5586
            62  C1b C     4.8793   -2.2345
            63  C2b C     4.3207   -2.5586
            64  C2b C     4.3207   -3.2034
            65  C1b C     4.8793   -3.5241
            66  C1b C     4.8793   -4.1690
            67  C1b C     5.4379   -4.4897
            68  C1b C     5.4379   -5.1345
            69  C1a C     5.9966   -5.4552
BOND        71
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 2
            58   58  59 1
            59   59  60 1
            60   60  61 2
            61   61  62 1
            62   62  63 1
            63   63  64 2
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69    7   9 1
            70   10  11 1
            71   14  17 1


entry: C03598
name: --- - CDP-3,6-dideoxy-D-glucose - CDPparatose
formula: C15H25N3O14P2
kcf:
ATOM        34
            1   C1y C     3.0035   -0.0310
            2   N4y N     3.4828    1.2241
            3   O2x O     2.3862    0.4172
            4   C1y C     2.7793   -0.7345
            5   C8y C     2.8241    1.6069
            6   C8x C     4.1379    1.5931
            7   C1y C     1.7793   -0.0207
            8   C1y C     2.0172   -0.7345
            9   O1a O     3.2207   -1.3379
            10  N5x N     2.8276    2.3586
            11  O5x O     2.1759    1.2345
            12  C8x C     4.1379    2.3552
            13  C1b C     1.0655    0.2000
            14  O1a O     1.5793   -1.3448
            15  C8y C     3.4828    2.7379
            16  O2b O     0.5103   -0.3069
            17  N1a N     3.4828    3.4862
            18  P1b P    -0.2414   -0.3069
            19  O2c O    -0.9897   -0.3069
            20  O1c O    -0.2414   -1.0586
            21  O3b O    -0.2414    0.4414
            22  P1b P    -1.7448   -0.3069
            23  O2b O    -2.4931   -0.3034
            24  O1c O    -1.7483   -1.0586
            25  O3b O    -1.7448    0.4414
            26  C1y C    -3.1448   -0.6793
            27  C1y C    -3.1448   -1.4310
            28  O2x O    -3.7966   -0.3034
            29  C1x C    -3.7966   -1.8069
            30  O1a O    -2.4931   -1.8069
            31  C1y C    -4.4483   -0.6793
            32  C1y C    -4.4483   -1.4310
            33  C1a C    -5.0897   -0.3034
            34  O1a O    -5.0897   -1.8069
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   31  33 1 #Up
            33   32  34 1 #Down
            34    7   8 1
            35   12  15 1
            36   31  32 1


entry: C03599
name: --- - CDP-3,6-dideoxy-D-mannose - CDPtyvelose
formula: C15H25N3O14P2
kcf:
ATOM        34
            1   C1y C     3.0035   -0.0310
            2   N4y N     3.4828    1.2241
            3   O2x O     2.3862    0.4172
            4   C1y C     2.7793   -0.7345
            5   C8y C     2.8241    1.6069
            6   C8x C     4.1379    1.5931
            7   C1y C     1.7793   -0.0207
            8   C1y C     2.0172   -0.7345
            9   O1a O     3.2207   -1.3379
            10  N5x N     2.8276    2.3586
            11  O5x O     2.1759    1.2345
            12  C8x C     4.1379    2.3552
            13  C1b C     1.0655    0.2000
            14  O1a O     1.5793   -1.3448
            15  C8y C     3.4828    2.7379
            16  O2b O     0.5103   -0.3069
            17  N1a N     3.4828    3.4862
            18  P1b P    -0.2414   -0.3069
            19  O2c O    -0.9897   -0.3069
            20  O1c O    -0.2414   -1.0586
            21  O3b O    -0.2414    0.4414
            22  P1b P    -1.7448   -0.3069
            23  O2b O    -2.4931   -0.3034
            24  O1c O    -1.7483   -1.0586
            25  O3b O    -1.7448    0.4414
            26  C1y C    -3.1448   -0.6793
            27  C1y C    -3.1448   -1.4310
            28  O2x O    -3.7966   -0.3034
            29  C1x C    -3.7966   -1.8069
            30  O1a O    -2.4931   -1.8069
            31  C1y C    -4.4483   -0.6793
            32  C1y C    -4.4483   -1.4310
            33  C1a C    -5.0897   -0.3034
            34  O1a O    -5.0897   -1.8069
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   31  33 1 #Up
            33   32  34 1 #Down
            34    7   8 1
            35   12  15 1
            36   31  32 1


entry: C03600
name: --- - Carboxymethyloxysuccinate - (Carboxymethoxy) succinic acid
formula: C6H8O7
kcf:
ATOM        13
            1   O6a O    -0.0833   -2.9250
            2   C6a C     0.6333   -2.5125
            3   C1b C     1.3500   -2.9250
            4   C1c C     2.0625   -2.5125
            5   C6a C     2.7792   -2.9250
            6   O6a O     3.4958   -2.5125
            7   O6a O     0.6333   -1.6833
            8   O2a O     2.0625   -1.6833
            9   O6a O     2.7792   -3.7542
            10  C1b C     2.7811   -1.2667
            11  C6a C     2.7811   -0.4375
            12  O6a O     3.4998   -0.0250
            13  O6a O     2.0625   -0.0250
BOND        12
            1     2   7 2
            2     3   4 1
            3     4   8 1
            4     5   9 2
            5     4   5 1
            6     8  10 1
            7     2   3 1
            8    10  11 1
            9     5   6 1
            10   11  12 1
            11    1   2 1
            12   11  13 2


entry: C03601
name: --- - Chloramphenicol 3-acetate
formula: C13H14Cl2N2O6
kcf:
ATOM        23
            1   C1c C    -0.0276   -0.6931
            2   C1c C    -0.6759   -0.3172
            3   N1b N     0.6241   -0.3207
            4   C1b C    -0.0310   -1.4448
            5   C8y C    -0.6724    0.4345
            6   O1a O    -1.3241   -0.6897
            7   C5a C     1.4897   -0.6931
            8   O7a O    -0.6793   -1.8172
            9   C8x C    -1.3241    0.8172
            10  C8x C    -0.0172    0.8172
            11  C1c C     2.1379   -0.3207
            12  O5a O     1.4862   -1.4414
            13  C7a C    -0.6828   -2.5655
            14  C8x C    -1.3241    1.5759
            15  C8x C    -0.0172    1.5759
            16  X   Cl    2.7862   -0.6966
            17  X   Cl    2.1414    0.4310
            18  C1a C    -0.0345   -2.9448
            19  O7a O    -1.3345   -2.9414
            20  C8y C    -0.6724    1.9483
            21  N2b N    -0.6759    2.7000 #+
            22  O3a O    -1.2759    3.3828
            23  O0  O     0.1034    3.2069 #-
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 1
            17   13  18 1
            18   13  19 2
            19   14  20 2
            20   20  21 1
            21   21  22 2
            22   21  23 1
            23   15  20 1


entry: C03604
name: --- - D-Erythrulose 4-phosphate
formula: C4H9O7P
kcf:
ATOM        12
            1   P1b P     0.6345   -1.1172
            2   O2b O    -0.1103   -1.1172
            3   O1c O     1.3862   -1.1172
            4   O1c O     0.6310   -1.8690
            5   O3b O     0.6345   -0.3690
            6   C1b C    -0.7621   -0.7448
            7   C1c C    -0.7621    0.2448
            8   C5a C    -0.7621    0.9931
            9   O1a O    -0.0103    0.2448
            10  C1b C    -0.7621    1.7448
            11  O5a O    -0.0103    0.9931
            12  O1a O    -0.1103    2.1172
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11   10  12 1


entry: C03606
name: --- - D-Hamamelose 2(1)-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1z C    17.5608  -14.5300
            2   C1y C    16.3839  -15.2113
            3   C1y C    17.5608  -13.1860
            4   O1a O    18.4421  -15.7855
            5   C1b C    19.2269  -14.0994
            6   C1y C    15.2196  -14.5300
            7   O1a O    16.3839  -16.5555
            8   O2x O    16.3839  -12.5170
            9   O1a O    18.7314  -12.5170
            10  O2b O    20.0279  -15.0930
            11  C1x C    15.2196  -13.1860
            12  O1a O    14.0612  -15.2113
            13  P1b P    21.4657  -15.0881
            14  O1c O    21.4657  -16.5086
            15  O3b O    21.4657  -13.6677
            16  O1c O    22.8861  -15.0881
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    8  11 1
            13   10  13 1
            14   13  14 1
            15   13  15 2
            16   13  16 1


entry: C03607
name: --- - Deoxynucleoside phosphate
formula: C5H10O6PR
kcf:
ATOM        13
            1   P1b P    -1.7172   -0.0241
            2   O2b O    -0.8828   -0.0241
            3   O1c O    -2.5414   -0.0241
            4   O1c O    -1.7138    0.8034
            5   O3b O    -1.7207   -0.8483
            6   C1b C    -0.2655    0.5241
            7   C1y C     0.5172    0.2690
            8   C1y C     0.7724   -0.5207
            9   O2x O     1.1793    0.7483
            10  C1x C     1.5966   -0.5207
            11  O1a O     0.2793   -1.1828
            12  C1y C     1.8517    0.2690
            13  R   R     2.6379    0.5241
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   12  13 1 #Up
            13   10  12 1


entry: C03611
name: --- - Galactose oligosaccharide
formula: C6H11O5R
kcf:
ATOM        12
            1   C1y C    -0.5345    0.5138
            2   C1y C    -0.5345   -0.2931
            3   O2x O     0.1621    0.9172
            4   C1b C    -1.2276    0.9172
            5   C1y C     0.1621   -0.6966
            6   O1a O    -1.2276   -0.6966
            7   C1y C     0.8690    0.5138
            8   O1a O    -1.8414    0.3966
            9   C1y C     0.8690   -0.2931
            10  O1a O     0.1690   -1.5035
            11  R   R     1.5690    0.9172
            12  O1a O     1.5690   -0.6966
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1


entry: C03614
name: --- - Inosine 5'-tetraphosphate
formula: C10H16N4O17P4
kcf:
ATOM        35
            1   N4y N    26.2844  -14.5679
            2   C8y C    24.9618  -14.1502
            3   C1y C    25.3921  -16.4916
            4   C8x C    27.0944  -13.4603
            5   C8y C    24.9618  -12.7580
            6   N5x N    23.7596  -14.8527
            7   O2x O    24.2721  -15.6943
            8   C1y C    24.9682  -17.8078
            9   N5x N    26.2908  -12.3277
            10  C8y C    23.7596  -12.0682
            11  C8x C    22.5634  -14.1502
            12  C1y C    23.1646  -16.4916
            13  C1y C    23.5823  -17.8078
            14  O1a O    25.7783  -18.7816
            15  N4x N    22.5634  -12.7580
            16  O5x O    23.7532  -10.6887
            17  C1b C    21.8547  -16.0613
            18  O1a O    22.7660  -18.7816
            19  O2b O    20.8296  -16.9789
            20  P1b P    19.4501  -16.9789
            21  O2c O    18.0769  -16.9789
            22  O1c O    19.4563  -15.5992
            23  O3b O    19.4501  -18.3521
            24  P1b P    16.6974  -16.9789
            25  O2c O    15.3241  -16.9789
            26  O1c O    16.7036  -15.5992
            27  O3b O    16.6974  -18.3521
            28  P1b P    13.9447  -16.9789
            29  O2c O    12.5714  -16.9789
            30  O1c O    13.9509  -15.5992
            31  O3b O    13.9447  -18.3521
            32  P1b P    11.1919  -16.9789
            33  O1c O     9.8187  -16.9789
            34  O1c O    11.1982  -15.5992
            35  O3b O    11.1919  -18.3521
BOND        37
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35    5   9 1
            36   11  15 1
            37   12  13 1


entry: C03617
name: --- - L-Methionylaminoacyl-tRNA
formula: C17H28N2O12PSR3(C5H8O6PR)n
kcf:
ATOM        49
            1   C1y C     0.4483    0.9552
            2   C1y C     0.2276    1.6276
            3   C1y C     1.1655    0.9552
            4   O2b O     0.0172    0.3552
            5   O2x O     0.7897    2.0345
            6   C1b C    -0.4724    1.8517
            7   C1y C     1.3655    1.6103
            8   O1a O     1.5793    0.3862
            9   P1b P     0.0172   -0.3793
            10  O2b O    -0.6241    2.8552
            11  R   R     2.0414    1.8276
            12  O2b O     0.7517   -0.3793
            13  O1c O     0.0138   -1.1172
            14  O3b O    -0.7276   -0.3759
            15  P1b P    -1.3138    2.8517
            16  C1b C     0.9000   -1.3828
            17  O2b O    -1.3138    3.5414
            18  O1c O    -1.3172    2.1552
            19  O3b O    -2.0103    2.8552
            20  C1y C     1.6035   -1.6138
            21  C1y C    -0.9069    4.1034
            22  C1y C     1.8172   -2.2828
            23  O2x O     2.1690   -1.2069
            24  C1y C    -1.1207    4.7621
            25  C1y C    -0.1897    4.1034
            26  C1y C     2.5379   -2.2828
            27  O7a O     1.3862   -2.8759
            28  C1y C     2.7379   -1.6172
            29  O2x O    -0.5621    5.1655
            30  C1b C    -1.7793    4.9724
            31  C1y C     0.0172    4.7448
            32  O1a O     0.2276    3.5345
            33  O1a O     2.9552   -2.8483
            34  C7a C     0.6828   -2.7966
            35  R   R     3.4414   -1.3862
            36  O1a O    -2.2966    4.4966
            37  R   R     0.6862    4.9552
            38  C1c C     0.2655   -3.3690
            39  O7a O     0.4000   -2.1517
            40  N1b N    -0.4379   -3.2897
            41  R   R     0.6138   -3.9759
            42  C5a C    -0.8552   -3.8621
            43  C1c C    -1.5552   -3.7862
            44  O5a O    -0.5724   -4.5069
            45  C1b C    -1.9759   -4.3586
            46  N1a N    -1.8414   -3.1379
            47  C1b C    -2.6828   -4.3517
            48  S2a S    -3.0379   -4.9621
            49  C1a C    -3.7448   -4.9621
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1
            41   40  42 1
            42   42  43 1
            43   42  44 2
            44   43  45 1
            45   43  46 1
            46   45  47 1
            47   47  48 1
            48   48  49 1
            49    5   7 1
            50   26  28 1
            51   29  31 1


entry: C03618
name: --- - L-threo-3-Methylaspartate
formula: C5H9NO4
kcf:
ATOM        10
            1   C1c C    17.8437  -14.4672
            2   C1c C    19.0841  -15.1035
            3   C6a C    16.6933  -15.2256
            4   C1a C    17.8502  -13.1168
            5   C6a C    20.3246  -14.4864
            6   N1a N    19.2112  -16.6838
            7   O6a O    16.6805  -16.6703
            8   O6a O    15.4078  -14.6022
            9   O6a O    21.5136  -15.2191
            10  O6a O    20.3246  -13.1048
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2


entry: C03619
name: --- - Methyl beta-D-galactoside - Methyl beta-D-galactopyranoside
formula: C7H14O6
kcf:
ATOM        13
            1   C1y C    17.1109  -13.3862
            2   O2x O    18.3208  -12.6849
            3   C1y C    17.1109  -14.7891
            4   C1b C    15.9139  -12.6849
            5   C1y C    19.5434  -13.3862
            6   C1y C    18.3208  -15.4843
            7   O1a O    15.9139  -15.4843
            8   O1a O    14.8391  -13.5923
            9   C1y C    19.5434  -14.7891
            10  O2a O    20.7598  -12.6849
            11  O1a O    18.3208  -16.8871
            12  O1a O    20.7598  -15.4843
            13  C1a C    21.9695  -13.3862
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1


entry: C03620
name: --- - Monocarboxylic acid amide
formula: CH2NOR
kcf:
ATOM        4
            1   C5a C    18.4100  -15.1200
            2   N1a N    19.6217  -15.8226
            3   O5a O    18.4100  -13.7214
            4   R   R    17.1983  -15.8226
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 1


entry: C03621
name: --- - N-Acetoxy-4-aminobiphenyl
formula: C14H13NO2
kcf:
ATOM        17
            1   C8y C    16.3896  -15.1285
            2   C8y C    15.2074  -15.8138
            3   C8x C    17.5780  -15.8076
            4   C8x C    16.3896  -13.7702
            5   C8x C    15.2074  -17.1971
            6   C8x C    14.0126  -15.1347
            7   C8x C    18.7350  -15.1661
            8   C8x C    17.5654  -13.0785
            9   C8x C    14.0126  -17.8952
            10  C8x C    12.8242  -15.8138
            11  C8y C    18.7538  -13.7576
            12  C8x C    12.8242  -17.1971
            13  N1b N    19.9422  -13.0785
            14  O7a O    21.7156  -13.7388
            15  C7a C    22.9039  -13.0597
            16  C1a C    24.0861  -13.7514
            17  O7a O    22.9039  -11.6888
BOND        18
            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     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    8  11 2
            18   10  12 1


entry: C03622
name: --- - N-Hydroxy-4-aminobiphenyl
formula: C12H11NO
kcf:
ATOM        14
            1   C8y C    17.5211  -14.4337
            2   C8y C    16.3444  -15.1158
            3   C8x C    18.7040  -15.1097
            4   C8x C    17.5211  -13.0817
            5   C8x C    16.3444  -16.4930
            6   C8x C    15.1490  -14.4399
            7   C8x C    19.8557  -14.4713
            8   C8x C    18.6915  -12.3932
            9   C8x C    15.1490  -17.1940
            10  C8x C    13.9722  -15.1158
            11  C8y C    19.8744  -13.0691
            12  C8x C    13.9722  -16.4930
            13  N1b N    21.0575  -12.3932
            14  O1b O    22.8225  -13.2604
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14    8  11 2
            15   10  12 1


entry: C03623
name: --- - N-Methyl-2-oxoglutaramate
formula: C6H9NO4
kcf:
ATOM        11
            1   C1b C    -0.0931   -0.1552
            2   C1b C    -0.1069    0.6483
            3   C5a C    -0.7586   -0.4759
            4   C5a C     0.5448    1.0207
            5   C6a C    -0.7621   -1.2241
            6   O5a O    -1.4069   -0.0966
            7   N1b N     1.1931    0.6448
            8   O5a O     0.5483    1.7724
            9   O6a O    -1.4138   -1.6000
            10  O6a O    -0.1103   -1.6035
            11  C1a C     2.3690    1.0759
BOND        10
            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     5  10 2
            10    7  11 1


entry: C03624
name: --- - N-Phosphohypotaurocyamine - N(omega)-Phosphohypotaurocyamine
formula: C3H11N3O5PS
kcf:
ATOM        13
            1   S4a S    21.8832  -37.6637
            2   C1b C    23.0836  -38.3687
            3   C1b C    24.2957  -37.6754
            4   N1b N    25.5020  -38.3803
            5   C2c C    26.7139  -37.6870
            6   N1b N    26.7199  -36.2826
            7   N2a N    27.9262  -38.3863 #+
            8   O1d O    20.6459  -38.3659
            9   O3c O    21.8935  -36.2734
            10  P1b P    26.7199  -34.8826
            11  O3b O    25.3199  -34.8826
            12  O1c O    26.7199  -33.4826
            13  O1c O    28.1199  -34.8826
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     1   8 1
            8     1   9 2
            9     6  10 1
            10   10  11 2
            11   10  12 1
            12   10  13 1


entry: C03625
name: --- - N5-Acyl-L-ornithine ester
formula: C6H10N2O3R2
kcf:
ATOM        13
            1   C1c C    -1.0414   -0.2862
            2   C1b C    -0.3276    0.1241
            3   C7a C    -1.7552    0.1207
            4   N1a N    -1.0379   -1.1138
            5   C1b C     0.3828   -0.2828
            6   O7a O    -2.4655   -0.2931
            7   O7a O    -1.7552    0.9448
            8   C1b C     1.0966    0.1276
            9   R   R    -3.1793    0.1207
            10  N1b N     1.8103   -0.2793
            11  C5a C     2.5207    0.1345
            12  O5a O     2.5207    0.9586
            13  R   R     3.2345   -0.2759
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 2
            12   11  13 1


entry: C03626
name: --- - NG,NG-Dimethyl-L-arginine
formula: C8H18N4O2
kcf:
ATOM        14
            1   C1c C    21.5380  -15.4385
            2   C1b C    20.4777  -14.7238
            3   C6a C    22.7272  -15.0167
            4   N1a N    21.5789  -16.7624
            5   C1b C    19.2768  -15.1572
            6   O6a O    23.7640  -15.7489
            7   O6a O    22.7272  -13.7513
            8   C1b C    18.1344  -14.3606
            9   N1b N    16.2071  -15.1222
            10  C2c C    15.5859  -14.0031
            11  N1c N    14.2620  -14.0031
            12  N2a N    16.2539  -12.8784
            13  C1a C    13.0905  -12.8784
            14  C1a C    13.0905  -14.9756
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 2
            12   11  13 1
            13   11  14 1


entry: C03629
name: --- - O-Phosphorylhydroxylamine
formula: PNH4O4
kcf:
ATOM        6
            1   P1b P    19.1663  -14.7714
            2   O2b O    17.8641  -14.7773
            3   O1c O    20.4805  -14.7714
            4   O1c O    19.1663  -13.4630
            5   O3b O    19.1663  -16.0856
            6   N1a N    16.3026  -15.5913
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1


entry: C03630
name: --- - Oleoylglycerone phosphate
formula: C21H39O7P
kcf:
ATOM        29
            1   O7a O    14.8053  -12.2472
            2   C7a C    16.0009  -12.9736
            3   C1b C    13.5969  -12.9479
            4   C1b C    17.2286  -12.2986
            5   O7a O    16.0452  -14.3499
            6   C5a C    13.5969  -14.3491
            7   C1b C    18.4242  -13.0250
            8   C1b C    14.8119  -15.0432
            9   O5a O    12.3886  -15.0432
            10  C1b C    19.6455  -12.3501
            11  O2b O    14.8119  -16.4446
            12  C1b C    20.8409  -13.0765
            13  P1b P    14.8625  -17.8330
            14  C1b C    22.0688  -12.4015
            15  O1c O    13.4676  -17.8266
            16  O1c O    16.2637  -17.8330
            17  O3b O    14.8625  -19.2342
            18  C1b C    23.2771  -13.1086
            19  C1b C    24.4921  -12.4080
            20  C2b C    24.4921  -11.0132
            21  C2b C    23.2771  -10.3319
            22  C1b C    22.0688  -11.0324
            23  C1b C    20.8538  -10.3319
            24  C1b C    19.6455  -11.0324
            25  C1b C    18.4371  -10.3319
            26  C1b C    17.2223  -11.0324
            27  C1b C    16.0138  -10.3319
            28  C1b C    14.8053  -11.0324
            29  C1a C    13.5905  -10.3319
BOND        28
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 2
            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


entry: C03631
name: --- - Oleoylphosphatidylcholine
formula: C27H51NO8PR
kcf:
ATOM        38
            1   C1c C    -3.5034    0.8379
            2   C1b C    -3.5103   -0.2621
            3   C1b C    -2.7517    1.2552
            4   O7a O    -4.1690    1.2448
            5   O2b O    -2.8103   -0.6793
            6   O7a O    -2.0241    0.8138
            7   C7a C    -4.8517    0.8690
            8   P1b P    -2.0276   -0.6793
            9   C7a C    -1.2793    1.2276
            10  O7a O    -4.8759    0.0966
            11  R   R    -5.5172    1.2759
            12  O2b O    -1.2517   -0.6793
            13  O3b O    -2.0241   -1.5241
            14  O0  O    -2.0276    0.1103 #-
            15  C1b C    -0.5448    0.7931
            16  O7a O    -1.2690    2.0897
            17  C1b C    -0.8552   -1.3552
            18  C1b C     0.1828    1.2034
            19  C1b C    -0.0759   -1.3552
            20  C1b C     0.9034    0.7793
            21  N1d N     0.3172   -2.0310 #+
            22  C1b C     1.6241    1.1897
            23  C1a C     1.0931   -2.0310
            24  C1a C    -0.0759   -2.7069
            25  C1a C     0.8310   -2.8034
            26  C1b C     2.3448    0.7655
            27  C1b C     3.0724    1.1724
            28  C1b C     3.7897    0.7483
            29  C2b C     4.5138    1.1586
            30  C2b C     5.2310    0.7345
            31  C1b C     5.2207   -0.1000
            32  C1b C     4.4931   -0.5103
            33  C1b C     3.7793   -0.0828
            34  C1b C     3.0517   -0.4931
            35  C1b C     2.3345   -0.0690
            36  C1b C     1.6069   -0.4793
            37  C1b C     0.8931   -0.0552
            38  C1a C     0.1655   -0.4621
BOND        37
            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 2
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1


entry: C03632
name: --- - Oligosaccharide phosphate
formula: C6H12O8P(C12H20O11)n
kcf:
ATOM        39
            1   C1y C    11.9284   -6.2194
            2   C1y C    11.9284   -5.4089
            3   O2a O    10.7957   -6.5680
            4   C1y C    12.6359   -6.6344
            5   O2x O    12.6359   -5.0016
            6   C1b C    11.2320   -5.0016
            7   C1y C     9.9368   -6.9746
            8   C1y C    13.3392   -6.2194
            9   O1a O    12.6283   -7.4379
            10  C1y C    13.3392   -5.4089
            11  O1a O    11.2320   -4.1980
            12  O2x O     9.2259   -6.5790
            13  C1y C     9.9368   -7.7934
            14  O1a O    14.1020   -6.6676
            15  O2b O    13.8980   -5.0092
            16  C1y C     8.5336   -6.9746
            17  C1y C     9.2259   -8.2083
            18  O1a O    10.7030   -8.1855
            19  P1b P    13.9056   -4.1206
            20  C1y C     8.5336   -7.7934
            21  C1b C     7.8337   -6.5790
            22  O1a O     9.2259   -9.0112
            23  O1c O    13.9056   -3.2277
            24  O1c O    14.7866   -4.1206
            25  O3b O    13.0135   -4.1171
            26  O2a O     7.8337   -8.1889
            27  O1a O     7.8337   -5.7720
            28  C1y C     7.1305   -8.6004
            29  O2x O     6.4230   -8.1889
            30  C1y C     7.1305   -9.4109
            31  C1y C     5.7307   -8.6004
            32  C1y C     6.4230   -9.8259
            33  O1a O     8.0191   -9.7996
            34  C1y C     5.7307   -9.4109
            35  C1b C     5.0275   -8.1889
            36  O1a O     6.4451  -10.6474
            37  O1a O     5.0275   -9.8072
            38  O1a O     5.0275   -7.3936
            39  Z   *     3.7978   -9.7996
BOND        41
            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   28  26 1 #Down
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Down
            33   31  34 1
            34   31  35 1 #Up
            35   32  36 1 #Up
            36   34  37 1 #Down
            37   35  38 1
            38   37  39 1
            39    8  10 1
            40   17  20 1
            41   32  34 1


entry: C03633
name: --- - Peptidylproline (omega=0)
formula: C9H13N3O4R2(C2H2NOR)n
kcf:
ATOM        23
            1   C1y C    12.7679  -15.1286
            2   C5a C    13.4917  -14.7208
            3   C1x C    12.6789  -15.9535
            4   N1x N    12.0194  -14.7883
            5   O5a O    14.2051  -15.1447
            6   C1x C    11.8655  -16.1157
            7   C1x C    11.4601  -15.3950
            8   N1b N    13.4980  -13.8934
            9   C1c C    14.2159  -13.4796
            10  C5a C    14.9339  -13.8934
            11  R   R    14.2159  -12.6513
            12  N1b N    15.9346  -13.4796
            13  O5a O    14.9339  -14.7217
            14  C1c C    16.6560  -13.8934
            15  C5a C    17.3740  -13.4796
            16  R   R    16.6560  -14.7217
            17  N1b N    18.4264  -13.8934
            18  O5a O    17.3740  -12.6513
            19  C1c C    19.1444  -13.4796
            20  C6a C    19.8624  -13.8934
            21  R   R    19.1444  -12.6513
            22  O6a O    20.5803  -13.4796
            23  O6a O    19.8624  -14.7217
BOND        23
            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     6   7 1
            8     8   9 1
            9     9  10 1
            10    9  11 1 #Up
            11   10  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   15  17 1
            17   15  18 2
            18   17  19 1
            19   19  20 1
            20   19  21 1 #Up
            21   20  22 1
            22   20  23 2
            23    8   2 1


entry: C03634
name: --- - Phorbol 12,13-dibutanoate - Phorbol-12,13-dibutyrate
formula: C28H40O8
kcf:
ATOM        36
            1   C1z C     0.8103    0.5172
            2   C1y C     1.0276   -0.2034
            3   C1y C     0.0724    0.6793
            4   C1z C     1.5414    0.3414
            5   O7a O     0.9966    1.3207
            6   C1y C     0.5172   -0.7552
            7   C1y C    -0.4379    0.1276
            8   O7a O    -0.1483    1.3966
            9   C1a C     2.2586    0.1517
            10  C1a C     2.0690    0.8759
            11  C7a C     0.9966    2.0690
            12  C1z C    -0.2103   -0.5897
            13  C2x C     0.8414   -1.4276
            14  C1a C    -0.8207    0.7759
            15  C7a C    -0.5276    2.0448
            16  C1b C     1.6483    2.4448
            17  O7a O     0.3483    2.4448
            18  C1y C    -0.8000   -1.0517
            19  O1a O    -0.9517    0.1207
            20  C2y C     0.5172   -2.1069
            21  C1b C    -1.2759    2.0414
            22  O7a O    -0.1552    2.6966
            23  C1b C     2.2966    2.0690
            24  C1z C    -0.7931   -1.8069
            25  C2x C    -1.5172   -0.8276
            26  C1x C    -0.2103   -2.2724
            27  C1b C     0.9862   -2.6931
            28  C1b C    -1.6483    1.3897
            29  C1a C     2.9483    2.4448
            30  C5x C    -1.5103   -2.0414
            31  O1a O    -0.7931   -2.5552
            32  C2y C    -1.9517   -1.4310
            33  O1a O     0.7138   -3.3897
            34  C1a C    -2.4000    1.3828
            35  O5x O    -1.7414   -2.7552
            36  C1a C    -2.7000   -1.4310
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1 #Down
            14    8  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 2
            20   15  21 1
            21   15  22 2
            22   16  23 1
            23   18  24 1
            24   18  25 1
            25   20  26 1
            26   20  27 1
            27   21  28 1
            28   23  29 1
            29   24  30 1
            30   24  31 1 #Up
            31   25  32 2
            32   27  33 1
            33   28  34 1
            34   30  35 2
            35   32  36 1
            36    2   4 1
            37    7  12 1
            38   24  26 1
            39   30  32 1


entry: C03636
name: --- - Protein N5-alkylglutamine
formula: C6H8N3O3R3
kcf:
ATOM        15
            1   C1c C    -0.3345   -0.0276
            2   C5a C    -1.0483   -0.4414
            3   C1b C     0.3828   -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  C5a C     1.8103   -0.4414
            11  O5a O    -1.7621    0.7966
            12  R   R    -1.0483    2.0345
            13  N1b N     2.5241   -0.0276
            14  O5a O     1.8103   -1.2655
            15  R   R     3.2379   -0.4379
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: C03637
name: --- - Protein serine D-xyloside
formula: C9H14N2O7R2
kcf:
ATOM        20
            1   C1y C    -1.1448   -0.0103
            2   C1y C    -1.1448   -0.7793
            3   O2a O    -0.4724    0.3759
            4   O2x O    -1.8000    0.3759
            5   C1y C    -1.8000   -1.1552
            6   O1a O    -0.4724   -1.1552
            7   C1b C     0.2414   -0.0379
            8   C1x C    -2.4724   -0.0103
            9   C1y C    -2.4724   -0.7793
            10  O1a O    -1.8000   -1.9207
            11  C1c C     0.9517    0.3759
            12  O1a O    -3.1276   -1.1552
            13  C5a C     1.6724   -0.0379
            14  N1b N     0.9517    1.1966
            15  N1b N     2.3862    0.3759
            16  O5a O     1.6724   -0.8655
            17  C5a C     1.6724    1.6103
            18  R   R     3.0966   -0.0379
            19  O5a O     1.6724    2.4345
            20  R   R     2.3862    1.1966
BOND        20
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 1 #Down
            12   11  13 1
            13   11  14 1 #Down
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 2
            19   17  20 1
            20    8   9 1


entry: C03638
name: --- - RNA 3'-terminal-phosphate
formula: C10H18O13P2R2(C5H8O6PR)n
kcf:
ATOM        40
            1   C1y C     0.0759    0.1069
            2   C1y C    -0.1759    0.8828
            3   C1y C     0.9034    0.1069
            4   O2b O    -0.4207   -0.5862
            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    -1.1655    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   -4.3241
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: C03640
name: --- - Sphingosyl-phosphocholine
formula: C23H50N2O5P
kcf:
ATOM        31
            1   C1b C     1.0483    0.3207
            2   C1c C     0.3759   -0.0621
            3   O2b O     1.7310   -0.0621
            4   C1c C    -0.3034    0.3207
            5   N1a N     0.5414   -0.7690
            6   P1b P     2.5069   -0.0621
            7   C2b C    -0.9828   -0.0621
            8   O1a O    -0.3034    1.1069
            9   O2b O     3.2897   -0.0621
            10  O1c O     2.5069    0.7138
            11  O3b O     2.5103   -0.8483
            12  C2b C    -1.6552    0.3207
            13  C1b C     3.6793    0.6138
            14  C1b C    -2.3379   -0.0621
            15  C1b C     4.4621    0.6138
            16  C1b C    -3.0103    0.3207
            17  N1d N     4.8517    1.2897 #+
            18  C1b C    -3.6897   -0.0621
            19  C1a C     5.6345    1.2897
            20  C1a C     4.4621    1.9690
            21  C1a C     5.4035    0.7379
            22  C1b C    -4.3655    0.3207
            23  C1b C    -5.0414   -0.0621
            24  C1b C    -5.0379   -0.8483
            25  C1b C    -4.3586   -1.2379
            26  C1b C    -3.6862   -0.8414
            27  C1b C    -2.9897   -1.2000
            28  C1b C    -2.3345   -0.7759
            29  C1b C    -1.6379   -1.1379
            30  C1b C    -0.9828   -0.7172
            31  C1a C    -0.2862   -1.0690
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     6   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 2
            12    9  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   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 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1


entry: C03641
name: --- - Sterol 3-beta-D-glucoside
formula: C23H38O6
kcf:
ATOM        29
            1   C1y C    21.4472  -12.3698
            2   C1y C    22.6696  -13.0702
            3   C1y C    20.2374  -13.0829
            4   C1x C    21.4345  -10.9498
            5   C1y C    23.8987  -12.3570
            6   C1x C    22.6824  -14.4900
            7   C1y C    20.2374  -14.4837
            8   C1x C    19.0212  -12.3888
            9   C1x C    22.6634  -10.2366
            10  C1y C    23.9050  -10.9370
            11  C1x C    25.2421  -12.7899
            12  C1x C    21.4600  -15.1841
            13  C1x C    19.0212  -15.1904
            14  C1x C    17.8177  -13.0829
            15  C1x C    25.2548  -10.5040
            16  C1x C    26.0763  -11.6629
            17  C1y C    17.8177  -14.4837
            18  O2a O    16.6143  -15.1714
            19  C1y C    15.4109  -15.8590
            20  O2x O    14.2010  -15.1714
            21  C1y C    15.4109  -17.2471
            22  C1y C    13.0039  -15.8590
            23  C1y C    14.2010  -17.9412
            24  O1a O    16.6143  -17.9412
            25  C1y C    13.0039  -17.2471
            26  C1b C    11.8197  -15.1714
            27  O1a O    14.2010  -19.3230
            28  O1a O    11.8197  -17.9412
            29  O1a O    10.7563  -16.0629
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1 #Up
            18   19  18 1 #Up
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  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  12 1
            30    9  10 1
            31   14  17 1
            32   15  16 1
            33   23  25 1


entry: C03642
formula: C26H45NO8S2
name:
--- 
- Taurolithocholate sulfate
- 3alpha-Sulfatolithocholyltaurine
- Taurolithocholic acid 3-sulfate

kcf:
ATOM        37
            1   C1y C    11.1621   -6.5181
            2   C1y C    10.4456   -6.9319
            3   C1z C    11.1655   -5.6947
            4   C1x C    12.5889   -6.5216
            5   C1y C     9.7359   -6.5250
            6   C1x C    10.4352   -7.7829
            7   C1y C    11.8751   -5.2885
            8   C1x C    10.4421   -5.2919
            9   C1a C    11.1345   -4.8816
            10  C1x C    12.5889   -5.6982
            11  C1z C     9.0332   -6.9388
            12  C1x C     9.7290   -5.7016
            13  C1x C     9.7393   -8.1581
            14  C1c C    11.8786   -4.4823
            15  C1y C     9.0332   -7.7518
            16  C1x C     8.3270   -6.5353
            17  C1a C     9.0263   -6.1395
            18  C1b C    12.5786   -4.0823
            19  C1a C    11.1862   -4.0754
            20  C1x C     8.3270   -8.1615
            21  C1x C     7.6346   -6.9388
            22  C1b C    13.2676   -4.4858
            23  C1y C     7.6346   -7.7518
            24  C5a C    13.9634   -4.0858
            25  O2a O     6.9380   -8.1477
            26  N1b N    14.6592   -4.4961
            27  O5a O    13.9634   -3.2831
            28  C1b C    14.6523   -5.2988
            29  C1b C    15.3447   -5.7016
            30  S4a S    15.3378   -6.5043
            31  O1d O    15.3378   -7.3070
            32  O3c O    14.5385   -6.5009
            33  O3c O    16.1474   -6.4905
            34  S4a S     6.1125   -8.1458
            35  O3c O     6.1083   -8.9708
            36  O1d O     6.1083   -7.3208
            37  O3c O     5.2875   -8.1417
BOND        40
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     3   9 1 #Up
            6     4  10 1
            7     5  11 1
            8     5  12 1
            9     6  13 1
            10    7  14 1
            11   11  15 1
            12   11  16 1
            13   11  17 1 #Up
            14   14  18 1
            15   14  19 1 #Down
            16   15  20 1
            17   16  21 1
            18   18  22 1
            19   20  23 1
            20   22  24 1
            21   23  25 1 #Down
            22   24  26 1
            23   24  27 2
            24   26  28 1
            25   28  29 1
            26   29  30 1
            27   30  31 1
            28   30  32 2
            29   30  33 2
            30    7  10 1
            31    8  12 1
            32   13  15 1
            33   21  23 1
            34   25  34 1
            35    1   2 1
            36   34  35 2
            37    1   3 1
            38   34  36 1
            39    1   4 1
            40   34  37 2


entry: C03645
name: --- - alpha-L-Arabinofuranoside
formula: C5H9O5R
kcf:
ATOM        11
            1   C1y C    17.0181  -13.9980
            2   C1y C    17.4606  -15.3064
            3   O2x O    18.1179  -13.1889
            4   C1b C    15.7223  -13.5870
            5   C1y C    18.8511  -15.3064
            6   O1a O    16.6577  -16.4188
            7   C1y C    19.2556  -14.0169
            8   O1a O    14.8879  -14.6742
            9   O1a O    19.6538  -16.4062
            10  O2a O    20.5703  -13.5934
            11  R   R    22.0052  -14.4278
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1 #Down
            10   10  11 1
            11    5   7 1


entry: C03646
name: --- - Bis-gamma-glutamylcystine - Oxidized gamma-glutamylcysteine
formula: C16H26N4O10S2
kcf:
ATOM        32
            1   C1c C    -0.0483    1.3931
            2   N1b N    -0.7069    1.8138
            3   C1b C    -0.0448    0.6483
            4   C6a C     0.5517    1.8414
            5   C5a C    -1.5310    1.8241
            6   S3a S     0.6034    0.2724
            7   O6a O     0.5517    2.6207
            8   O6a O     1.1655    1.4276
            9   C1b C    -1.9103    1.2414
            10  O5a O    -1.8517    2.5069
            11  S3a S     1.2966   -0.0241
            12  C1b C    -2.6897    1.2517
            13  C1b C     1.8828    0.4103
            14  C1c C    -3.1103    0.6138
            15  C1c C     2.5000   -0.0069
            16  C6a C    -3.8517    0.6138
            17  N1a N    -2.8345   -0.0517
            18  N1b N     2.4966   -0.7966
            19  C6a C     3.2069    0.2379
            20  O6a O    -4.1345   -0.0793
            21  O6a O    -4.2517    1.2379
            22  C5a C     2.0724   -1.5000
            23  O6a O     3.8207   -0.1966
            24  O6a O     3.2069    0.9793
            25  C1b C     1.3241   -1.5000
            26  O5a O     2.4586   -2.1483
            27  C1b C     0.9517   -2.1448
            28  C1c C     0.2069   -2.1517
            29  C6a C    -0.2241   -2.7552
            30  N1a N    -0.2103   -1.5379
            31  O6a O    -0.9586   -2.6000
            32  O6a O     0.0690   -3.4310
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   18  22 1
            22   19  23 1
            23   19  24 2
            24   22  25 1
            25   22  26 2
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2


entry: C03647
name: --- - cis,trans-Hexadienedioate
formula: C6H6O4
kcf:
ATOM        10
            1   C6a C    20.2775  -16.5184
            2   C2b C    19.0675  -17.2201
            3   O6a O    21.4942  -17.2201
            4   O6a O    20.2775  -15.1217
            5   C2b C    17.8573  -16.5184
            6   C2b C    17.8573  -15.1217
            7   C2b C    16.6407  -14.4200
            8   C6a C    16.6407  -13.0168
            9   O6a O    17.8573  -12.3216
            10  O6a O    15.4305  -12.3216
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     8  10 2


entry: C03648
name: --- - cis-3,4-Leucopelargonidin
formula: C15H14O6
kcf:
ATOM        21
            1   C8y C     3.9891  -12.7152
            2   C8y C     3.9926  -11.8842
            3   C1y C     4.7064  -13.1290
            4   C8y C     3.2753  -13.1255
            5   O2x O     4.7133  -11.4704
            6   C8x C     3.2753  -11.4669
            7   C1y C     5.4270  -12.7186
            8   O1a O     4.7029  -13.9531
            9   C8x C     2.5581  -12.7152
            10  O1a O     3.2788  -13.9497
            11  C1y C     5.4305  -11.8911
            12  C8y C     2.5581  -11.8842
            13  O1a O     6.1374  -13.1359
            14  C8y C     6.1477  -11.4807
            15  O1a O     1.8408  -11.4738
            16  C8x C     6.1477  -10.6566
            17  C8x C     6.8615  -11.8945
            18  C8x C     6.8615  -10.2428
            19  C8x C     7.5753  -11.4807
            20  C8y C     7.5753  -10.6566
            21  O1a O     8.2891  -10.2462
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Up
            13   11  14 1 #Down
            14   12  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    7  11 1
            22    9  12 2
            23   19  20 1


entry: C03649
name: --- - gamma-L-Glutamyl-acceptor
formula: C5H9N2O3R
kcf:
ATOM        11
            1   C1b C    -0.1966   -0.1310
            2   C1b C     0.5034    0.2517
            3   C1c C    -0.8931    0.2724
            4   C5a C     1.1931   -0.1621
            5   C6a C    -1.6241   -0.0414
            6   N1a N    -0.9276    1.0724
            7   N1b N     1.9724    0.2517
            8   O5a O     1.1897   -0.9724
            9   O6a O    -2.2138    0.5034
            10  O6a O    -1.7276   -0.8310
            11  R   R     2.7241   -0.2172
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1


entry: C03651
name: --- - trans-4-Hydroxy-D-proline
formula: C5H9NO3
kcf:
ATOM        9
            1   C1y C    19.0318  -15.0114
            2   C1x C    17.7450  -14.4582
            3   N1x N    19.0318  -16.2916
            4   C6a C    20.2284  -14.3037
            5   C1y C    16.8573  -15.4746
            6   C1x C    17.5521  -16.7034
            7   O6a O    21.4443  -14.9985
            8   O6a O    20.2284  -12.8690
            9   O1a O    15.4676  -15.4030
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1 #Up
            9     5   6 1


entry: C03652
name: --- - (2R,3S)-2,3-Dimethylmalate
formula: C6H10O5
kcf:
ATOM        11
            1   C1d C    19.0274  -14.4499
            2   C1c C    17.4172  -15.1642
            3   C6a C    20.7932  -15.1703
            4   C1a C    19.0215  -15.7635
            5   O1a O    19.0274  -13.1364
            6   C6a C    16.0691  -14.5045
            7   C1a C    17.4172  -16.4779
            8   O6a O    20.7932  -16.8340
            9   O6a O    21.9313  -14.5045
            10  O6a O    16.0753  -13.1847
            11  O6a O    14.9310  -15.1642
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 2
            9     6  10 1
            10    6  11 2


entry: C03654
name: --- - (3S,4R)-Ketose 1-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1c C     0.4793    0.1793
            2   C1c C     1.1966   -0.2345
            3   C5a C    -0.2379   -0.2345
            4   O1a O     0.4793    1.0069
            5   C1c C     1.9172    0.1793
            6   O1a O     1.1966   -1.0621
            7   C1b C    -0.9552    0.1793
            8   O5a O    -0.2379   -1.0621
            9   C1b C     2.6345   -0.2345
            10  O1a O     1.9172    1.0069
            11  O2b O    -1.6724   -0.2345
            12  O1a O     3.3517    0.1793
            13  P1b P    -2.3897    0.1793
            14  O1c O    -3.1103   -0.2345
            15  O1c O    -2.3897    1.0069
            16  O3b O    -2.1759   -0.6207
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2


entry: C03656
name: --- - (S)-5-Amino-3-oxohexanoic acid - (S)-5-Amino-3-oxohexanoate
formula: C6H11NO3
kcf:
ATOM        10
            1   C1b C    17.1996  -15.8170
            2   C5a C    18.4100  -15.1217
            3   C1c C    15.9829  -15.1217
            4   C1b C    19.6204  -15.8170
            5   O5a O    18.4100  -13.7181
            6   C1a C    14.7726  -15.8170
            7   N1a N    15.9829  -13.7181
            8   C6a C    20.8371  -15.1217
            9   O6a O    22.1174  -15.8933
            10  O6a O    20.8307  -13.7181
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     8   9 1
            9     8  10 2


entry: C03657
name: --- - 1,4-Dihydroxy-2-naphthoate
formula: C11H8O4
kcf:
ATOM        15
            1   C8y C    17.2239  -14.0500
            2   C8y C    17.2239  -15.4471
            3   C8y C    18.4424  -13.3355
            4   C8x C    16.0118  -13.3546
            5   C8y C    18.4488  -16.1552
            6   C8x C    16.0118  -16.1616
            7   C8y C    19.6673  -14.0372
            8   O1a O    18.4361  -11.9448
            9   C8x C    14.8061  -14.0500
            10  C8x C    19.6800  -15.4534
            11  O1a O    18.4488  -17.5395
            12  C8x C    14.8061  -15.4471
            13  C6a C    20.8666  -13.3418
            14  O6a O    22.0660  -14.0309
            15  O6a O    20.8539  -11.9511
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   13  14 1
            14   13  15 2
            15    7  10 2
            16    9  12 1


entry: C03658
name: --- - 1-Hydroxyalkyl-sn-glycerol
formula: C4H9O4R
kcf:
ATOM        9
            1   C1c C    17.2551  -13.3672
            2   C1c C    17.2551  -14.7647
            3   O2a O    18.4593  -12.6588
            4   O1a O    16.0378  -12.6652
            5   C1b C    18.4656  -15.4666
            6   O1a O    16.0378  -15.4666
            7   C1b C    19.6764  -13.3543
            8   O1a O    18.4656  -16.8641
            9   R   R    20.8872  -12.6588
BOND        8
            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     7   9 1


entry: C03659
name: --- - 1-O-Methyl-myo-inositol - 1D-1-O-Methyl-myo-inositol
formula: C7H14O6
kcf:
ATOM        13
            1   C1y C    17.4003  -14.2519
            2   C1y C    18.5703  -13.5737
            3   C1y C    17.4003  -15.6209
            4   O2a O    15.8819  -13.4990
            5   C1y C    19.7588  -14.2519
            6   O1a O    18.5703  -12.2233
            7   C1y C    18.5703  -16.3117
            8   O1a O    16.2242  -16.2931
            9   C1a C    15.8633  -11.9432
            10  C1y C    19.7588  -15.6209
            11  O1a O    20.9288  -13.5674
            12  O1a O    18.5703  -17.6621
            13  O1a O    20.9288  -16.2868
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 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Down
            13    7  10 1


entry: C03660
name: --- - 3-O-Methyl-myo-inositol - 1D-3-O-Methyl-myo-inositol
formula: C7H14O6
kcf:
ATOM        13
            1   C1y C    18.5858  -15.7977
            2   C1y C    17.4328  -15.1171
            3   C1y C    19.7571  -15.1171
            4   O2a O    18.5858  -17.1347
            5   C1y C    17.4328  -13.7679
            6   O1a O    16.2738  -15.7794
            7   C1y C    19.7571  -13.7679
            8   O1a O    20.9038  -15.7794
            9   C1a C    20.2355  -17.8461
            10  C1y C    18.5858  -13.0994
            11  O1a O    16.0764  -13.0258
            12  O1a O    20.9101  -13.0994
            13  O1a O    18.5858  -11.8386
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Down
            13    7  10 1


entry: C03661
name: --- - 1F-beta-D-Fructosylsucrose
formula: C18H32O16
kcf:
ATOM        34
            1   C1z C     4.2428  -10.4706
            2   O2x O     3.5603   -9.9841
            3   C1y C     3.9909  -11.2338
            4   C1b C     4.8169   -9.8895
            5   C1y C     2.8992  -10.4568
            6   C1y C     3.1650  -11.2338
            7   O1a O     4.4775  -11.9017
            8   O1a O     4.6038   -9.0987
            9   C1b C     2.1223  -10.2084
            10  O1a O     2.6853  -11.9094
            11  O1a O     1.6212  -10.8694
            12  O2a O     4.8731  -11.0030
            13  C1z C     5.8326  -12.0532
            14  O2a O     5.2626  -12.6412
            15  O2x O     6.4909  -11.5770
            16  C1y C     6.1025  -12.8302
            17  C1b C     5.0487  -11.8047
            18  C1y C     4.5484  -13.0469
            19  C1y C     7.1768  -12.0670
            20  C1y C     6.9250  -12.8302
            21  O1a O     5.6228  -13.5058
            22  O2x O     3.8307  -12.6412
            23  C1y C     4.5484  -13.8659
            24  C1b C     7.7510  -11.4791
            25  O1a O     7.4081  -13.5024
            26  C1y C     3.1199  -13.0469
            27  C1y C     3.8307  -14.2828
            28  O1a O     5.2626  -14.2828
            29  O1a O     8.5031  -11.8220
            30  C1b C     2.4168  -12.6412
            31  C1y C     3.1199  -13.8659
            32  O1a O     3.8307  -15.1019
            33  O1a O     1.7867  -13.1697
            34  O1a O     2.4168  -14.2828
BOND        36
            1     9  11 1
            2     5   6 1
            3     1  12 1 #Up
            4     1   2 1
            5     1   3 1
            6     1   4 1
            7     2   5 1
            8     3   6 1
            9     3   7 1 #Up
            10    4   8 1
            11    5   9 1 #Up
            12    6  10 1 #Down
            13   13  14 1 #Down
            14   13  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   18  14 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  12 1
            22   18  22 1
            23   18  23 1
            24   19  24 1 #Down
            25   20  25 1 #Up
            26   22  26 1
            27   23  27 1
            28   23  28 1 #Down
            29   24  29 1
            30   26  30 1 #Up
            31   26  31 1
            32   27  32 1 #Up
            33   30  33 1
            34   31  34 1 #Down
            35   19  20 1
            36   27  31 1


entry: C03662
name: --- - 2'-Hydroxypseudobaptigenin
formula: C15H10O7
kcf:
ATOM        22
            1   C8y C    20.2762  -14.4436
            2   C8y C    19.0668  -15.1283
            3   C8y C    20.2826  -13.0615
            4   C8x C    21.4792  -15.1411
            5   O2x O    17.8381  -14.4245
            6   C8x C    19.0412  -16.5938
            7   C8y C    21.4792  -12.3576
            8   O1a O    19.0731  -12.3639
            9   C8y C    22.6886  -14.4564
            10  C8y C    16.6160  -15.1411
            11  C8y C    17.8446  -17.2527
            12  C8y C    22.6886  -13.0615
            13  O1a O    21.4792  -10.9690
            14  O1a O    23.8916  -15.1603
            15  C8y C    16.6160  -16.5489
            16  C8x C    15.3938  -14.4436
            17  O5x O    17.8446  -18.6479
            18  O1a O    23.8916  -12.3639
            19  C8x C    15.3938  -17.2592
            20  C8y C    14.1907  -15.1411
            21  C8x C    14.1907  -16.5489
            22  O1a O    12.9814  -14.4436
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   11  17 2
            17   12  18 1
            18   15  19 1
            19   16  20 2
            20   19  21 2
            21   20  22 1
            22    9  12 1
            23   11  15 1
            24   20  21 1


entry: C03663
name: --- - 2',4'-Dihydroxyacetophenone - 2,4-Dihydroxyacetophenone - Resacetophenone
formula: C8H8O3
kcf:
ATOM        11
            1   C8y C    17.7803  -13.7336
            2   C8x C    16.5708  -14.4248
            3   C8y C    18.9958  -14.4248
            4   C5a C    17.7738  -12.3387
            5   C8x C    16.5708  -15.8324
            6   C8x C    18.9958  -15.8324
            7   O5a O    16.5645  -11.6477
            8   C8y C    17.7803  -16.5491
            9   O1a O    20.1961  -13.7268
            10  C1a C    18.9856  -11.6317
            11  O1a O    17.7787  -17.9462
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 2
            7     5   8 2
            8     6   8 1
            9     3   9 1
            10    4  10 1
            11    8  11 1


entry: C03664
name: --- - 2,4-Dichlorophenoxyacetate - 2,4-Dichlorophenoxyacetic acid - 2,4-D
formula: C8H6Cl2O3
kcf:
ATOM        13
            1   C8y C    -0.3000   -0.1138
            2   C8y C     0.3586   -0.4862
            3   C8x C    -0.9483   -0.4862
            4   O2a O    -0.3000    0.6379
            5   C8x C     0.3586   -1.2448
            6   X   Cl    1.0000   -0.1103
            7   C8x C    -0.9483   -1.2448
            8   C1b C     0.3483    1.0138
            9   C8y C    -0.3000   -1.6276
            10  C6a C     0.3448    1.7655
            11  X   Cl   -0.3000   -2.3793
            12  O6a O     0.9931    2.1414
            13  O6a O    -0.3069    2.1379
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     8  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13    7   9 1


entry: C03665
name: --- - 2-Amino-2-methylpropanoate - 2-Aminoisobutyric acid
formula: C4H9NO2
kcf:
ATOM        7
            1   C1d C    18.0438  -14.4962
            2   C6a C    19.1629  -15.1450
            3   C1a C    16.8413  -13.1828
            4   C1a C    16.9245  -15.5678
            5   N1a N    18.8079  -13.3592
            6   O6a O    19.1571  -16.5130
            7   O6a O    20.2822  -14.4962
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2


entry: C03666
name: --- - 2-Carboxy-cis,cis-muconate
formula: C7H6O6
kcf:
ATOM        13
            1   C2c C    19.6229  -14.4067
            2   C2b C    18.4133  -15.1015
            3   C6a C    20.8326  -15.1015
            4   C6a C    19.6229  -13.0039
            5   C2b C    18.4133  -16.5041
            6   O6a O    20.8326  -16.6441
            7   O6a O    22.0422  -14.4001
            8   O6a O    20.8389  -12.3091
            9   O6a O    18.4069  -12.3091
            10  C2b C    17.1973  -17.2054
            11  C6a C    15.9877  -16.5041
            12  O6a O    15.9942  -15.1015
            13  O6a O    14.7780  -17.2054
BOND        12
            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     4   8 1
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11   11  12 1
            12   11  13 2


entry: C03667
name: --- - 2-Hydroxycarbonyl compound
formula: C2H3O2R
kcf:
ATOM        5
            1   C1c C    18.4456  -14.4219
            2   C4a C    19.6614  -15.1230
            3   O1a O    18.4456  -13.0194
            4   R   R    17.2362  -15.1230
            5   O4a O    19.6549  -16.5190
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2


entry: C03668
name: --- - 2-Hydroxydicarboxylic acid
formula: C3H4O5(CH2)n
kcf:
ATOM        9
            1   C1c C     0.4931    0.1172
            2   C1b C    -0.3241   -0.2966
            3   C6a C     1.3172   -0.2966
            4   O1a O     0.4931    1.0345
            5   C6a C    -1.1035    0.1172
            6   O6a O     2.0310    0.1172
            7   O6a O     1.3414   -1.1207
            8   O6a O    -1.8172   -0.2966
            9   O6a O    -1.1035    0.9414
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2


entry: C03671
name: --- - 2-Pyrone-4,6-dicarboxylate
formula: C7H4O6
kcf:
ATOM        13
            1   C8y C    19.0115  -13.7056
            2   C8x C    17.8065  -14.4041
            3   C8x C    20.2356  -14.4041
            4   C6a C    19.0115  -12.3148
            5   C8y C    17.8065  -15.8141
            6   C8y C    20.2356  -15.8141
            7   O6a O    20.2165  -11.6098
            8   O6a O    17.8002  -11.6161
            9   O7x O    19.0115  -16.5256
            10  C6a C    16.5952  -16.5065
            11  O7x O    21.4469  -16.5065
            12  O6a O    15.2502  -15.5913
            13  O6a O    16.5887  -17.8972
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11   10  12 1
            12   10  13 2
            13    6   9 1


entry: C03672
name: --- - 3-(4-Hydroxyphenyl)lactate - 4-Hydroxyphenyllactate - p-Hydroxyphenyllactate
formula: C9H10O4
kcf:
ATOM        13
            1   C1c C    20.5356  -15.3474
            2   C6a C    21.9265  -15.3474
            3   C1b C    19.8368  -14.1360
            4   O1a O    19.8368  -16.6925
            5   O6a O    22.6187  -16.6288
            6   O6a O    22.6251  -14.1360
            7   C8y C    18.4459  -14.1360
            8   C8x C    17.7473  -15.4303
            9   C8x C    17.7473  -12.9181
            10  C8x C    16.3498  -15.3666
            11  C8x C    16.3370  -12.9310
            12  C8y C    15.6320  -14.1552
            13  O1a O    14.2412  -14.1615
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     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: C03673
name: --- - 3-(ADP)-2-phosphoglycerate
formula: C13H20N5O16P3
kcf:
ATOM        37
            1   N4y N     3.9517    1.1483
            2   C8y C     3.2207    1.3862
            3   C1y C     3.4621   -0.1345
            4   C8x C     4.3966    1.7690
            5   C8y C     3.2241    2.1517
            6   N5x N     2.5517    1.0000
            7   O2x O     2.7793    0.3621
            8   C1y C     3.2000   -0.9345
            9   N5x N     3.9552    2.3793
            10  C8y C     2.5586    2.5448
            11  C8x C     1.8793    1.4310
            12  C1y C     2.1000   -0.1345
            13  C1y C     2.3586   -0.9345
            14  O1a O     3.6966   -1.6207
            15  N5x N     1.8897    2.1586
            16  N1a N     2.5655    3.3069
            17  C1b C     1.2966    0.1241
            18  O1a O     1.8655   -1.6207
            19  O2b O     0.6724   -0.4414
            20  P1b P    -0.0931   -0.4414
            21  O2c O    -0.8586   -0.4414
            22  O1c O    -0.0931    0.3241
            23  O3b O    -0.0931   -1.2069
            24  P1b P    -1.7103   -0.4276
            25  O2b O    -2.5448   -0.4276
            26  O1c O    -1.6965    0.3793
            27  O3b O    -1.7207   -1.2276
            28  C1b C    -3.3000    0.0069
            29  C1c C    -4.0517   -0.4276
            30  O2b O    -4.0517   -1.2931
            31  C6a C    -4.8035    0.0069
            32  P1b P    -4.0621   -2.1034
            33  O6a O    -5.5552   -0.4276
            34  O6a O    -4.8035    0.8759
            35  O1c O    -4.9000   -2.1000
            36  O1c O    -3.2138   -2.1172
            37  O3b O    -4.0724   -2.9035
BOND        39
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 2
            34   32  35 1
            35   32  36 1
            36   32  37 2
            37    5   9 1
            38   11  15 1
            39   12  13 1


entry: C03674
name: --- - 3-Carbamoyloxymethylcephem
formula: C10H9N3O6SR2
kcf:
ATOM        22
            1   N1y N     5.4583   -3.8541
            2   C1y C     5.4652   -3.0328
            3   C5x C     4.6369   -3.8610
            4   C2y C     6.1728   -4.2755
            5   C1z C     4.6369   -3.0328
            6   S2x S     6.1832   -2.6259
            7   O5x O     4.0500   -4.4480
            8   C2y C     6.8907   -3.8644
            9   C6a C     6.1694   -5.1039
            10  N1b N     4.0466   -2.4424
            11  C1x C     6.8942   -3.0397
            12  O6a O     5.4480   -5.5142
            13  O6a O     6.8838   -5.5177
            14  C5a C     3.2458   -2.6603
            15  R   R     2.6630   -2.0734
            16  O5a O     3.0320   -3.4610
            17  R   R     4.6291   -2.2000
            18  C1b C     7.6073   -4.2846
            19  O7a O     8.3280   -3.8714
            20  C7a C     9.0413   -4.2861
            21  N1a N     9.7570   -3.8757
            22  O7a O     9.0388   -5.1111
BOND        23
            1     2   6 1
            2     3   7 2
            3     4   8 2
            4     4   9 1
            5     5  10 1
            6     6  11 1
            7     9  12 1
            8     9  13 2
            9    10  14 1
            10   14  15 1
            11   14  16 2
            12    3   5 1
            13    8  11 1
            14    5  17 1 #Down
            15    1   2 1
            16    8  18 1
            17    1   3 1
            18   18  19 1
            19   19  20 1
            20    1   4 1
            21   20  21 1
            22    2   5 1
            23   20  22 2


entry: C03676
name: --- - 3-Hydroxy-cis,cis-muconate
formula: C6H6O5
kcf:
ATOM        11
            1   C2c C    18.3794  -14.0571
            2   C2b C    18.3794  -15.4603
            3   C2b C    19.5896  -13.3554
            4   O1a O    17.1692  -13.2154
            5   C2b C    17.1692  -16.1555
            6   C6a C    20.8061  -14.0571
            7   C6a C    15.9527  -15.4603
            8   O6a O    20.7997  -15.7340
            9   O6a O    22.0163  -13.3554
            10  O6a O    14.7425  -16.1620
            11  O6a O    15.9592  -14.1271
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: C03677
name: --- - 4,21-Dehydrogeissoschizine
formula: C21H23N2O3
kcf:
ATOM        26
            1   C1y C     8.5667   -7.7125
            2   C1x C     9.2742   -6.4920
            3   C1x C     8.5736   -6.0830
            4   C8y C     7.8619   -7.2979
            5   C8y C     7.8689   -6.4851
            6   N4x N     7.1590   -7.7067
            7   C8y C     6.4550   -7.2858
            8   C8y C     6.4660   -6.4754
            9   C8x C     5.7717   -6.0648
            10  C8x C     5.0665   -6.4564
            11  C8x C     5.0556   -7.2668
            12  C8x C     5.7498   -7.6858
            13  C1x C     8.5625   -8.5417
            14  C1y C     9.2790   -8.9578
            15  C2c C     9.2749   -9.7869
            16  C2y C     9.9998   -8.5489
            17  C2b C    10.7121   -8.9650
            18  C7a C     8.5542  -10.2000
            19  C2b C     9.9914  -10.2072
            20  O1a O     9.9873  -11.0364
            21  O7a O     8.5500  -11.0291
            22  O7a O     7.8376   -9.7797
            23  C2x C    10.0039   -7.7197
            24  C1a C    10.7080   -9.7941
            25  N2y N     9.2874   -7.2995 #+
            26  C1a C     7.8293  -11.4380
BOND        29
            1    11  12 2
            2    12   7 1
            3     1  13 1
            4     4   5 2
            5    13  14 1
            6     1  25 1
            7    14  15 1
            8    25   2 1
            9    14  16 1
            10    7   6 1
            11   16  17 2
            12    6   4 1
            13   15  18 1
            14    5   8 1
            15   15  19 2
            16    5   3 1
            17   19  20 1
            18    2   3 1
            19   18  21 1
            20   18  22 2
            21    1   4 1
            22   16  23 1
            23    7   8 2
            24    8   9 1
            25   17  24 1
            26    9  10 2
            27   23  25 2
            28   10  11 1
            29   21  26 1


entry: C03678
formula: C4H9NO3
name:
--- 
- 4-Amino-3-hydroxybutanoate
- 4-Amino-3-hydroxybutanoic acid
- gamma-Amino-beta-hydroxybutyric acid
- GABOB

kcf:
ATOM        8
            1   C1c C    17.7899  -15.1402
            2   C1b C    19.0073  -15.8359
            3   C1b C    16.5789  -15.8359
            4   O1a O    17.7899  -13.7361
            5   C6a C    20.2183  -15.1402
            6   N1a N    15.3679  -15.1402
            7   O6a O    21.4293  -15.8422
            8   O6a O    20.2119  -13.7361
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2


entry: C03679
name: --- - 4-Chlorophenylacetonitrile - 4-Chlorobenzyl cyanide
formula: C8H6ClN
kcf:
ATOM        10
            1   C8y C    17.8347  -14.0657
            2   C8x C    16.6303  -14.7641
            3   C8x C    19.0586  -14.7641
            4   C1b C    17.8347  -12.6690
            5   C8x C    16.6303  -16.1673
            6   C8x C    19.0586  -16.1673
            7   C3b C    19.0393  -11.9706
            8   C8y C    17.8347  -16.8849
            9   N3a N    20.2438  -11.2723
            10  X   Cl   17.8347  -18.2750
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     7   9 3
            9     8  10 1
            10    6   8 1


entry: C03680
formula: C6H8N2O3
name:
--- 
- 4-Imidazolone-5-propanoate
- 4-Imidazolone-5-propionic acid
- 4,5-Dihydro-4-oxo-5-imidazolepropanoate

kcf:
ATOM        11
            1   C1y C    17.2652  -14.4740
            2   C5x C    16.1297  -15.1263
            3   N1x N    17.2652  -13.1574
            4   C1b C    18.4007  -15.1263
            5   N2x N    14.9943  -14.4740
            6   O5x O    16.1237  -16.5831
            7   C2x C    14.9943  -13.1574
            8   C1b C    19.5422  -14.4740
            9   C6a C    20.6777  -15.1263
            10  O6a O    20.6777  -16.5831
            11  O6a O    21.8133  -14.4740
BOND        11
            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     8   9 1
            9     9  10 1
            10    9  11 2
            11    5   7 2


entry: C03681
name: --- - 5alpha-Pregnane-3,20-dione
formula: C21H32O2
kcf:
ATOM        23
            1   C1y C    18.3369  -15.1379
            2   C1y C    19.5286  -15.8271
            3   C1z C    17.1512  -15.8332
            4   C1x C    18.3244  -13.7599
            5   C1y C    20.7268  -15.1255
            6   C1x C    19.5349  -17.2051
            7   C1y C    17.1512  -17.1988
            8   C1x C    15.9654  -15.1567
            9   C1a C    17.1388  -14.3461
            10  C1x C    19.5225  -13.0583
            11  C1z C    20.7330  -13.7474
            12  C1x C    23.1230  -15.1379
            13  C1x C    18.3430  -17.8880
            14  C1x C    15.9654  -17.8880
            15  C1x C    14.7985  -15.8332
            16  C1y C    21.9249  -13.0583
            17  C1a C    20.6975  -12.3755
            18  C1x C    23.1230  -13.7537
            19  C5x C    14.7985  -17.1988
            20  C5a C    21.8797  -11.7051
            21  O5x O    13.6251  -17.8694
            22  C1a C    23.0591  -11.0534
            23  O5a O    20.7188  -11.0161
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 1
            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: C03682
name: --- - 6-Acetamido-3-oxohexanoate
formula: C8H13NO4
kcf:
ATOM        13
            1   C1b C    19.2921  -15.1004
            2   C5a C    20.4714  -14.4168
            3   C1b C    18.1066  -14.4168
            4   C1b C    21.6508  -15.1004
            5   O5a O    20.4714  -13.0556
            6   C1b C    16.9273  -15.1004
            7   C6a C    22.8363  -14.4168
            8   N1b N    15.4876  -14.3468
            9   O6a O    24.0156  -15.1068
            10  O6a O    22.8301  -13.0556
            11  C5a C    14.3020  -15.1004
            12  C1a C    14.3020  -16.6078
            13  O5a O    13.1227  -14.4168
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2


entry: C03683
name: --- - 6-Demethylsterigmatocystin
formula: C17H10O6
kcf:
ATOM        23
            1   C8y C    18.9729  -15.1256
            2   C8y C    17.8249  -15.8095
            3   C8y C    20.1391  -15.7852
            4   O2x O    18.9760  -13.8678
            5   C1y C    15.5289  -15.8339
            6   C8y C    17.8371  -17.1407
            7   C8y C    21.2931  -15.0889
            8   C8y C    20.1574  -17.1223
            9   C8y C    20.1025  -13.0924
            10  C1y C    15.5411  -17.1652
            11  C2x C    13.2331  -15.7883
            12  O2x O    16.6953  -17.8184
            13  C8x C    19.0033  -17.7940
            14  C8y C    21.2871  -13.7456
            15  O5x O    22.4533  -15.7424
            16  O1a O    21.3176  -17.7757
            17  C8x C    20.1147  -11.7489
            18  O2x O    14.3933  -17.8368
            19  C2x C    13.2453  -17.1834
            20  C8y C    22.3833  -13.0435
            21  C8x C    21.2320  -11.0284
            22  C8x C    22.4349  -11.6818
            23  O1a O    23.5435  -13.6845
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 2
            19   14  20 1
            20   17  21 2
            21   20  22 2
            22   20  23 1
            23    8  13 2
            24    9  14 2
            25   10  12 1
            26   18  19 1
            27   21  22 1


entry: C03684
formula: C9H11N5O3
name:
--- 
- 6-Pyruvoyltetrahydropterin
- 6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterin
- 6-Pyruvoyl-5,6,7,8-tetrahydropterin

kcf:
ATOM        17
            1   C8y C    -0.6345    0.6621
            2   C8y C    -0.6345   -0.1690
            3   N1x N     0.0828    1.0793
            4   N5x N    -1.3517    1.0690
            5   N1x N     0.0897   -0.5862
            6   C8y C    -1.3517   -0.5897
            7   C1x C     0.8069    0.6655
            8   C8y C    -2.0655    0.6621
            9   C1y C     0.8103   -0.1759
            10  N4x N    -2.0655   -0.1690
            11  O5x O    -1.3552   -1.4103
            12  N1a N    -2.7793    1.0690
            13  C5a C     1.5241   -0.5862
            14  C5a C     2.2345   -0.1759
            15  O5a O     1.5241   -1.4069
            16  C1a C     2.9414   -0.5862
            17  O5a O     2.2345    0.6448
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 2
            17    7   9 1
            18    8  10 1


entry: C03685
name: --- - 7-Methyl-3-oxooctanoyl-CoA
formula: C30H50N7O18P3S
kcf:
ATOM        59
            1   N4y N    -0.1276    2.3897
            2   C1y C    -0.3862    1.3069
            3   C8y C    -1.2138    2.3897
            4   C8x C    -0.1241    3.0172
            5   O2x O    -0.9000    1.6793
            6   C1y C    -0.5724    0.7207
            7   C8y C    -1.2138    3.0172
            8   N5x N    -1.7621    2.0690
            9   N5x N    -0.6690    3.3345
            10  C1y C    -1.4069    1.3172
            11  C1y C    -1.2103    0.7207
            12  O1a O    -0.2069    0.2172
            13  C8y C    -1.7621    3.3276
            14  C8x C    -2.3000    2.3897
            15  C1b C    -1.9897    1.5000
            16  O2b O    -1.5276    0.2759
            17  N5x N    -2.3000    3.0172
            18  N1a N    -1.7621    3.9517
            19  O2b O    -2.8414    1.0966
            20  P1b P    -2.1897    0.2793
            21  P1b P    -3.8345    1.0862
            22  O1c O    -2.1414    0.8724
            23  O1c O    -2.8000    0.2655
            24  O3b O    -2.1966   -0.3448
            25  O2c O    -3.8345   -0.2310
            26  O1c O    -3.8310    1.7138
            27  O3b O    -4.4586    1.0966
            28  P1b P    -3.8310   -1.5000
            29  O2b O    -3.1828   -1.4897
            30  O1c O    -3.8414   -2.2379
            31  O3b O    -4.4552   -1.4897
            32  C1b C    -2.6448   -1.1793
            33  C1d C    -2.1069   -1.4897
            34  C1c C    -1.3448   -1.1724
            35  C1a C    -2.1207   -2.0448
            36  C1a C    -2.1207   -0.7966
            37  C5a C    -0.8069   -1.4828
            38  O1a O    -1.3448   -0.5483
            39  N1b N    -0.2690   -1.1724
            40  O5a O    -0.8069   -2.1069
            41  C1b C     0.2724   -1.4828
            42  C1b C     0.8103   -1.1724
            43  C5a C     1.3483   -1.4828
            44  N1b N     1.8897   -1.1724
            45  O5a O     1.3483   -2.1034
            46  C1b C     2.4276   -1.4828
            47  C1b C     2.9655   -1.1724
            48  S2a S     3.5034   -1.4828
            49  C5a C     4.0414   -1.1690
            50  C1b C     4.5828   -1.4828
            51  O5a O     4.0310   -0.5138
            52  C5a C     5.1207   -1.1690
            53  C1b C     5.6586   -1.4828
            54  O5a O     5.1207   -0.5483
            55  C1b C     6.2000   -1.1690
            56  C1b C     6.7379   -1.4828
            57  C1c C     7.2759   -1.1690
            58  C1a C     7.8172   -1.4828
            59  C1a C     7.2759   -0.5483
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   57  59 1
            59    7   9 1
            60   10  11 1
            61   14  17 1


entry: C03686
name: --- - 8-O-Methylsterigmatocystin - O-Methylsterigmatocystin
formula: C19H14O6
kcf:
ATOM        25
            1   C8y C    16.6605  -14.4156
            2   C8y C    17.3379  -14.0086
            3   C8y C    16.6674  -15.2008
            4   C1y C    15.3014  -14.4294
            5   C8y C    18.0299  -14.3984
            6   O2x O    17.3835  -13.2650
            7   C8x C    17.3552  -15.5905
            8   O2x O    15.9892  -15.6043
            9   C1y C    15.3083  -15.2152
            10  C2x C    13.9424  -14.4432
            11  C8y C    18.0402  -15.1904
            12  C8y C    18.7108  -13.9879
            13  C8y C    18.0051  -12.8061
            14  O2x O    14.6309  -15.6147
            15  C2x C    13.9492  -15.2290
            16  O2a O    18.7246  -15.5802
            17  C8y C    18.7073  -13.1960
            18  O5x O    19.3993  -14.3736
            19  C8x C    18.0120  -12.0142
            20  C1a C    18.7315  -16.3618
            21  C8y C    19.3993  -12.7751
            22  C8x C    18.6797  -11.5865
            23  C8x C    19.3848  -11.9721
            24  O2a O    20.0836  -13.1573
            25  C1a C    20.7568  -12.7561
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     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    9  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 2
            22   21  23 2
            23   21  24 1
            24    7  11 2
            25    8   9 1
            26   13  17 2
            27   14  15 1
            28   22  23 1
            29   24  25 1


entry: C03687
name: --- - Alkane-alpha,omega-diamine
formula: H4N2(CH2)n
kcf:
ATOM        3
            1   C1b C     0.0000    0.1862
            2   N1a N    -0.9931   -0.1448
            3   N1a N     1.0483   -0.1724
BOND        2
            1     1   2 1
            2     1   3 1


entry: C03690
name: --- - Bis(2-ethylhexyl)phthalate - Dioctyl phthalate
formula: C24H38O4
kcf:
ATOM        28
            1   C8y C    -0.7793   -1.0793
            2   C8y C    -1.4379   -0.7034
            3   C7a C    -0.1310   -0.7034
            4   C8x C    -0.7793   -1.8379
            5   C7a C    -1.4414    0.0448
            6   C8x C    -2.0897   -1.0793
            7   O7a O     0.5172   -1.0759
            8   O7a O    -0.1379    0.0483
            9   C8x C    -1.4379   -2.2207
            10  O7a O    -0.7897    0.4207
            11  O7a O    -2.0931    0.4172
            12  C8x C    -2.0897   -1.8379
            13  C1b C     1.1655   -0.7000
            14  C1b C    -0.4138    1.0690
            15  C1c C     1.8138   -1.0759
            16  C1c C    -0.7862    1.7172
            17  C1b C     2.4655   -0.7000
            18  C1b C     1.8138   -1.8241
            19  C1b C    -0.4103    2.3655
            20  C1b C    -1.5379    1.7207
            21  C1b C     3.1138   -1.0759
            22  C1a C     1.1655   -2.2000
            23  C1b C    -0.7828    3.0172
            24  C1a C    -1.9138    1.0724
            25  C1b C     3.7621   -0.7000
            26  C1b C    -0.4034    3.6655
            27  C1a C     4.4138   -1.0759
            28  C1a C    -0.7759    4.3172
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28    9  12 2


entry: C03691
name: --- - CMP-N-glycoloylneuraminate - CMP-N-glycolylneuraminate - CMP-NeuNGc
formula: C20H31N4O17P
kcf:
ATOM        42
            1   C1z C    15.6017  -14.7193
            2   O2x O    14.4467  -14.0505
            3   C1x C    15.6017  -16.0483
            4   O2b O    17.7212  -16.3121
            5   C6a C    16.7432  -14.0505
            6   C1y C    13.2935  -14.7193
            7   C1y C    14.4467  -16.7344
            8   P1b P    19.0574  -16.3121
            9   O6a O    16.7372  -12.7274
            10  O6a O    17.8852  -14.7193
            11  C1y C    13.2935  -16.0483
            12  O1a O    14.4526  -18.0519
            13  O2b O    20.3749  -16.3121
            14  O1c O    19.0574  -17.6367
            15  O3b O    19.0574  -14.9820
            16  C1b C    21.7053  -16.3121
            17  C1y C    22.9645  -16.7053
            18  O2x O    24.0367  -15.9250
            19  C1y C    23.3866  -17.9647
            20  C1y C    25.1261  -16.7227
            21  C1y C    24.7344  -17.9647
            22  O1a O    22.6250  -18.9726
            23  N4y N    25.9704  -14.5017
            24  O1a O    25.5133  -18.9609
            25  C8y C    24.8098  -13.8285
            26  C8x C    27.1298  -13.8518
            27  N5x N    24.7458  -12.4983
            28  O5x O    23.6680  -14.4841
            29  C8x C    27.1298  -12.5041
            30  C8y C    25.9762  -11.8307
            31  N1a N    25.9762  -10.5062
            32  C1c C    12.0815  -13.9986
            33  C1c C    12.0864  -12.6066
            34  C1b C    10.8834  -11.9066
            35  O1a O    10.8182  -10.5146
            36  N1b N    12.0785  -16.7392
            37  O1a O    13.2846  -11.9149
            38  O1a O    10.8661  -14.6871
            39  C5a C    12.0782  -18.1322
            40  O5a O    13.2846  -18.8282
            41  C1b C    10.8728  -18.8282
            42  O1a O     9.6383  -18.1155
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Down
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15   13  16 1
            16   17  16 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 #Up
            23   21  24 1 #Down
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 2
            29   27  30 2
            30   30  31 1
            31    7  11 1
            32   20  21 1
            33   29  30 1
            34    6  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   11  36 1 #Up
            39   33  37 1 #Up
            40   32  38 1 #Down
            41   36  39 1
            42   39  40 2
            43   39  41 1
            44   41  42 1


entry: C03692
formula: C11H16O10R2
name:
--- 
- 1,2-Diacyl-3-beta-D-galactosyl-sn-glycerol
- D-Galactosyldiacylglycerol
- 3-beta-D-Galactosyl-1,2-diacylglycerol
- Monogalactosyldiglyceride
- Monogalactosyl-diacylglycerol
- MGDG
- Galbeta1->3acyl2Gro

kcf:
ATOM        23
            1   C1y C    16.1223  -16.8784
            2   O2x O    14.8982  -16.1826
            3   C1y C    16.1223  -18.2832
            4   O2a O    17.3402  -16.1826
            5   C1y C    13.6868  -16.8784
            6   C1y C    14.8982  -18.9854
            7   O1a O    17.3402  -18.9854
            8   C1b C    18.5579  -15.4933
            9   C1y C    13.6868  -18.2832
            10  C1b C    12.4820  -16.1826
            11  O1a O    14.8982  -20.3836
            12  C1c C    19.7628  -16.2084
            13  O1a O    12.4820  -18.9854
            14  O1a O    11.4122  -17.0847
            15  C1b C    20.9870  -15.5254
            16  O7a O    19.7122  -17.6130
            17  O7a O    22.1919  -16.2407
            18  C7a C    20.8847  -18.3282
            19  C7a C    23.4162  -15.5575
            20  O7a O    20.8589  -19.7265
            21  R   R    22.1026  -17.6387
            22  O7a O    24.6146  -16.2728
            23  R   R    23.4291  -14.1530
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 #Up
            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: C03693
name: --- - D-Mannose 1,6-bisphosphate
formula: C6H14O12P2
kcf:
ATOM        20
            1   P1b P    22.7668  -13.3506
            2   O2b O    21.3697  -13.3569
            3   O1c O    24.1702  -13.3506
            4   O1c O    22.7668  -11.9535
            5   O3b O    22.7668  -14.7540
            6   C1y C    20.1530  -14.0522
            7   C1y C    20.1530  -15.4556
            8   O2x O    18.9363  -13.3569
            9   C1y C    18.9363  -16.1574
            10  O1a O    21.3697  -16.1574
            11  C1y C    17.7196  -14.0522
            12  C1y C    17.7196  -15.4556
            13  O1a O    18.9363  -17.5545
            14  C1b C    16.5221  -13.3569
            15  O1a O    16.5921  -16.1574
            16  O2b O    15.4406  -14.2518
            17  P1b P    14.0371  -14.2518
            18  O1c O    12.6401  -14.2583
            19  O1c O    14.0371  -12.8547
            20  O3b O    14.0435  -15.6552
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    9  12 1
            12    9  13 1 #Up
            13   11  14 1 #Up
            14   12  15 1 #Down
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   11  12 1


entry: C03698
name: --- - Dithioerythritol disulfide
formula: C8H18O4S4
kcf:
ATOM        16
            1   C1c C     0.6517   -1.6138
            2   C1c C     1.3035   -1.9897
            3   C1b C     0.6517   -0.8621
            4   O1a O    -0.1759   -2.0517
            5   C1b C     1.3035   -2.7379
            6   O1a O     2.1414   -1.5138
            7   S3a S     0.0034   -0.4897
            8   S1a S     1.9517   -3.1138
            9   S3a S    -0.0069    0.4793
            10  C1b C    -0.6552    0.8552
            11  C1c C    -0.6552    1.6035
            12  C1c C    -1.3035    1.9793
            13  O1a O     0.1828    2.0793
            14  C1b C    -1.3035    2.7276
            15  O1a O    -2.1345    1.5414
            16  S1a S    -1.9552    3.1034
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     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   12  15 1 #Down
            15   14  16 1


entry: C03701
name: --- - Glycosyl-N-acylsphingosine
formula: C25H46NO8R
kcf:
ATOM        35
            1   C1y C    -2.8552   -0.0690
            2   O2x O    -3.3931    0.2414
            3   O2a O    -2.3172    0.2414
            4   C1y C    -2.8552   -0.6897
            5   C1y C    -3.9310   -0.0690
            6   C1b C    -1.7793    0.5517
            7   C1y C    -3.3931   -1.0000
            8   O1a O    -2.3172   -1.0000
            9   C1y C    -3.9310   -0.6897
            10  C1b C    -4.4621    0.2414
            11  C1c C    -1.2448    0.2414
            12  O1a O    -3.3931   -1.6172
            13  O1a O    -4.4621   -1.0000
            14  O1a O    -4.9345   -0.1586
            15  C1c C    -0.7034    0.5517
            16  N1b N    -1.2448   -0.3759
            17  C2b C    -0.1690    0.2414
            18  O1a O    -0.7034    1.1724
            19  C5a C    -1.7793   -0.6862
            20  C2b C     0.3690    0.5517
            21  O5a O    -1.7793   -1.3069
            22  R   R    -2.3172   -0.3759
            23  C1b C     0.9034    0.2414
            24  C1b C     1.4414    0.5517
            25  C1b C     1.9759    0.2414
            26  C1b C     2.5138    0.5517
            27  C1b C     3.0483    0.2414
            28  C1b C     3.5862    0.5517
            29  C1b C     4.1241    0.2414
            30  C1b C     4.6586    0.5517
            31  C1b C     5.1966    0.2414
            32  C1b C     5.7310    0.5517
            33  C1b C     6.2690    0.2414
            34  C1b C     6.8035    0.5517
            35  C1a C     7.3414    0.2414
BOND        35
            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    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   20  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
            33   33  34 1
            34   34  35 1
            35    7   9 1


entry: C03703
name: --- - L-5-Carboxymethylhydantoin
formula: C5H6N2O4
kcf:
ATOM        11
            1   C1y C    18.4246  -15.5863
            2   N1x N    19.5544  -16.2388
            3   C5x C    18.4246  -14.2691
            4   C1b C    17.2887  -16.2388
            5   C5x C    20.6964  -15.5863
            6   N1x N    20.6964  -14.2691
            7   O5x O    17.5002  -13.3385
            8   C6a C    16.1527  -15.5803
            9   O5x O    21.8323  -16.2388
            10  O6a O    16.1589  -14.2691
            11  O6a O    15.0108  -16.2388
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10    8  11 2
            11    5   6 1


entry: C03708
name: --- - N-Acetyl-O-acetylneuraminate
formula: C13H21NO10
kcf:
ATOM        24
            1   C1y C    24.1737  -19.6132
            2   C1y C    24.1737  -20.9832
            3   O2x O    23.0030  -18.9408
            4   C1c C    25.3506  -18.9408
            5   C1y C    23.0030  -21.6807
            6   N1b N    25.3506  -21.6557
            7   C1z C    21.8136  -19.6195
            8   C1c C    27.2684  -17.8324
            9   O1a O    25.3506  -17.5833
            10  C1x C    21.8136  -20.9832
            11  O1a O    23.0091  -22.9618
            12  C5a C    25.3568  -23.0133
            13  C6a C    21.1534  -18.4301
            14  O1a O    20.2381  -20.0492
            15  C1b C    28.4391  -18.5110
            16  O1a O    27.2684  -16.4810
            17  C1a C    26.5338  -23.6796
            18  O5a O    24.1861  -23.6920
            19  O6a O    19.8023  -18.4115
            20  O6a O    21.8572  -17.2718
            21  O7a O    29.6162  -17.8324
            22  C7a C    30.7868  -18.5110
            23  C1a C    30.7806  -19.8687
            24  O7a O    31.9575  -17.8324
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 #Down
            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: C03709
name: --- - N-Adenylyl-L-phenylalanine
formula: C19H23N6O8P
kcf:
ATOM        34
            1   N4y N    23.9678  -14.2940
            2   C8y C    22.6670  -13.8834
            3   C1y C    22.7603  -16.6218
            4   C8x C    24.7643  -13.2049
            5   C8y C    22.6670  -12.5140
            6   N5x N    21.4783  -14.5741
            7   O2x O    21.6588  -15.8376
            8   C1y C    22.3434  -17.9163
            9   N5x N    23.9678  -12.0907
            10  C8y C    21.4783  -11.8357
            11  C8x C    20.3082  -13.8834
            12  C1y C    20.5695  -16.6218
            13  C1y C    20.9803  -17.9163
            14  O1a O    23.1399  -18.8717
            15  N5x N    20.3082  -12.5140
            16  N1a N    21.4720  -10.4788
            17  C1b C    19.2875  -16.1985
            18  O1a O    20.1836  -18.8717
            19  O2b O    18.0675  -14.9725
            20  P1b P    16.7108  -14.9725
            21  N1b N    16.7169  -13.6218
            22  O1c O    15.3602  -14.9663
            23  O3b O    16.7108  -16.3231
            24  C1c C    16.7169  -12.2712
            25  C1b C    15.6652  -11.3751
            26  C6a C    17.9991  -11.7469
            27  C8y C    14.4951  -12.0660
            28  O6a O    18.0177  -10.5208
            29  O6a O    19.0945  -12.5375
            30  C8x C    14.4951  -13.4228
            31  C8x C    13.3313  -11.3751
            32  C8x C    13.3313  -14.1074
            33  C8x C    12.1362  -12.0660
            34  C8x C    12.1362  -13.4228
BOND        37
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   24  21 1 #Up
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   27  31 2
            31   30  32 2
            32   31  33 1
            33   32  34 1
            34    5   9 1
            35   11  15 1
            36   12  13 1
            37   33  34 2


entry: C03710
name: --- - N-Benzyloxycarbonylglycine - N-CBZ-glycine
formula: C10H11NO4
kcf:
ATOM        15
            1   C8y C    15.9737  -16.0996
            2   C1b C    15.9737  -14.7039
            3   C8x C    14.7702  -16.7910
            4   C8x C    17.1965  -16.7910
            5   O7a O    17.1773  -14.0060
            6   C8x C    14.7702  -18.1994
            7   C8x C    17.1965  -18.1994
            8   C7a C    18.3810  -14.6974
            9   C8x C    15.9737  -18.9164
            10  N1b N    19.6294  -14.0123
            11  O7a O    18.3810  -16.0931
            12  C1b C    19.5973  -12.5463
            13  C6a C    20.8843  -12.0981
            14  O6a O    22.0174  -12.9049
            15  O6a O    20.8843  -10.7409
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   12  13 1
            13   13  14 1
            14   13  15 2
            15    7   9 1


entry: C03711
name: --- - N-Methylphenylethanolamine
formula: C9H13NO
kcf:
ATOM        11
            1   C8y C     0.3276    0.0414
            2   C1c C    -0.3931    0.4483
            3   C8x C     0.3310   -0.7862
            4   C8x C     1.0448    0.4552
            5   C1b C    -1.1103    0.0379
            6   O1a O    -0.3966    1.2793
            7   C8x C     1.0448   -1.2034
            8   C8x C     1.7621    0.0414
            9   N1b N    -1.8276    0.4448
            10  C8x C     1.7621   -0.7862
            11  C1a C    -2.5414    0.0310
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 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    8  10 2


entry: C03712
name: --- - N2,N5-Dibenzoyl-L-ornithine - L-Ornithuric acid
formula: C19H20N2O4
kcf:
ATOM        25
            1   C8y C    13.6962  -14.0885
            2   C5a C    14.8717  -13.4132
            3   C8x C    12.5142  -13.4070
            4   C8x C    13.6898  -15.4393
            5   N1b N    16.0536  -14.0949
            6   O5a O    14.8080  -12.1200
            7   C8x C    11.3324  -14.0760
            8   C8x C    12.5206  -16.1272
            9   C1c C    17.7233  -13.4632
            10  C8x C    11.3387  -15.4455
            11  C1b C    18.8987  -14.1449
            12  C6a C    17.7233  -12.1063
            13  C1b C    20.0744  -13.4632
            14  O6a O    18.8987  -11.4309
            15  O6a O    16.5413  -11.4309
            16  C1b C    21.2562  -14.2149
            17  N1b N    22.8647  -13.4571
            18  C5a C    24.0403  -14.1386
            19  C8y C    24.0403  -15.4955
            20  O5a O    25.2160  -13.4507
            21  C8x C    22.8522  -16.1583
            22  C8x C    25.1971  -16.1959
            23  C8x C    22.8522  -17.5092
            24  C8x C    25.1784  -17.5590
            25  C8x C    23.9841  -18.2157
BOND        26
            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     9   5 1 #Down
            9     7  10 1
            10    9  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   19  22 2
            22   21  23 2
            23   22  24 1
            24   23  25 1
            25    8  10 2
            26   24  25 2


entry: C03715
formula: C3H6O6PR
name:
--- 
- O-Alkylglycerone phosphate
- Alkyl-glycerone 3-phosphate
- Dihydroxyacetone phosphate alkyl ether

kcf:
ATOM        11
            1   P1b P    18.9103  -16.8254
            2   O2b O    17.5727  -16.8254
            3   O1c O    20.2602  -16.8254
            4   O1c O    18.9103  -15.4755
            5   O3b O    18.9040  -18.1693
            6   C1b C    16.6253  -15.6055
            7   C5a C    16.6253  -14.2617
            8   C1b C    16.6253  -12.9178
            9   O5a O    17.9689  -14.2617
            10  O2a O    17.6493  -12.0329
            11  R   R    18.9647  -13.0498
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1


entry: C03716
name: --- - Oxaloacetate 4-methyl ester
formula: C5H6O5
kcf:
ATOM        10
            1   C1b C     0.1414    0.3310
            2   C5a C    -0.5724   -0.0828
            3   C7a C     0.8586   -0.0828
            4   C6a C    -1.2862    0.3310
            5   O5a O    -0.5724   -0.9069
            6   O7a O     1.5724    0.3310
            7   O7a O     0.8586   -0.9069
            8   O6a O    -2.0000   -0.0828
            9   O6a O    -1.2862    1.1552
            10  C1a C     2.2862   -0.0828
BOND        9
            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     4   9 2
            9     6  10 1


entry: C03717
name: --- - Oxidized Renilla luciferin
formula: C25H21N3O2
kcf:
ATOM        30
            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  C8x C    28.1780  -12.5724
            29  O1a O    14.6150  -19.8017
            30  O5a O    21.7289  -12.9842
BOND        33
            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    6   9 1
            30   19  24 2
            31   23  27 1
            32   26  28 2
            33    8  30 2


entry: C03718
name: --- - Peptidyl(2-hydroxyglycine)
formula: C3H4N2O3R2
kcf:
ATOM        10
            1   C1c C    -0.0724   -0.1207
            2   C5a C    -0.7897    0.2897
            3   N1b N     0.6448    0.2897
            4   O1a O    -0.0724   -0.9517
            5   N1b N    -1.5069   -0.1207
            6   O5a O    -0.7897    1.1172
            7   C5a C     1.3655   -0.1207
            8   R   R    -2.2276    0.2897
            9   O5a O     1.3655   -0.9552
            10  R   R     2.0862    0.2897
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7  10 1


entry: C03719
name: --- - Phenylthioacetohydroximate
formula: C8H9NOS
kcf:
ATOM        11
            1   C8y C    -0.3793    0.2310
            2   C1b C     0.3517    0.6483
            3   C8x C    -0.3759   -0.6172
            4   C8x C    -1.1207    0.6517
            5   C2c C     1.0862    0.2276
            6   C8x C    -1.1138   -1.0483
            7   C8x C    -1.8586    0.2241
            8   N2b N     1.7552    0.6172
            9   S1a S     1.0793   -0.5414
            10  C8x C    -1.8552   -0.6241
            11  O1b O     2.4276    0.2310
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    7  10 2


entry: C03721
name: --- - Protein tyrosine-O-sulfate
formula: C10H10N2O6SR2
kcf:
ATOM        21
            1   C1c C    -1.2310   -0.4517
            2   C1b C    -0.5310   -0.8621
            3   C5a C    -1.9310   -0.8552
            4   N1b N    -1.2276    0.3517
            5   C8y C     0.1655   -0.4586
            6   N1b N    -2.9690   -0.5379
            7   O5a O    -1.9345   -1.6621
            8   C5a C    -1.9241    0.7621
            9   C8x C     0.1655    0.3552
            10  C8x C     0.8655   -0.8724
            11  R   R    -3.6690   -0.9379
            12  O5a O    -2.6241    0.3586
            13  R   R    -1.9207    1.5690
            14  C8x C     0.8655    0.7621
            15  C8x C     1.5724   -0.4586
            16  C8y C     1.5724    0.3552
            17  O2a O     2.2724    0.7621
            18  S4a S     2.9897    0.3517
            19  O1d O     3.7034    0.7690
            20  O3c O     2.9931   -0.4724
            21  O3c O     2.7724    1.1483
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   18  21 2
            21   15  16 2


entry: C03722
name: --- - Pyridine-2,3-dicarboxylate - Quinolinic acid - Quinolinate - 2,3-Pyridinedicarboxylic acid
formula: C7H5NO4
kcf:
ATOM        12
            1   C8y C    18.4212  -15.4752
            2   C8y C    18.4212  -14.0648
            3   C8x C    17.2158  -16.1870
            4   C6a C    19.6330  -16.1677
            5   N5x N    17.2158  -13.3658
            6   C6a C    19.6266  -13.3658
            7   C8x C    15.9913  -15.4752
            8   O6a O    19.6330  -17.6990
            9   O6a O    20.8321  -15.4624
            10  C8x C    15.9913  -14.0648
            11  O6a O    20.8321  -14.0711
            12  O6a O    19.6266  -11.9745
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    6  11 1
            11    6  12 2
            12    7  10 2


entry: C03723
name: --- - Ribonucleoside diphosphate
formula: C5H11O10P2R
kcf:
ATOM        18
            1   C1y C    20.3271  -15.1134
            2   C1y C    20.7465  -16.4301
            3   C1b C    19.0162  -14.6823
            4   O2x O    21.4339  -14.3094
            5   C1y C    22.1214  -16.4301
            6   O1a O    19.9250  -17.4028
            7   O2b O    18.7307  -13.3248
            8   C1y C    22.5525  -15.1134
            9   O1a O    22.9371  -17.4085
            10  P1b P    17.3441  -13.3190
            11  R   R    23.6186  -13.7269
            12  O2c O    15.9809  -13.3248
            13  O1c O    17.3558  -11.9498
            14  O3b O    17.3384  -14.7056
            15  P1b P    14.5886  -13.3190
            16  O1c O    13.2137  -13.3190
            17  O1c O    14.5945  -11.9498
            18  O3b O    14.5828  -14.7056
BOND        18
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1 #Up
            11   10  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    5   8 1


entry: C03724
name: --- - S-(5-Hydroxy-2-furoyl)-CoA
formula: C26H38N7O19P3S
kcf:
ATOM        56
            1   N4y N     0.3448    2.7310
            2   C1y C     0.0483    1.4862
            3   C8y C    -0.9069    2.7310
            4   C8x C     0.3483    3.4552
            5   C1y C    -0.1690    0.8103
            6   O2x O    -0.5448    1.9138
            7   C8y C    -0.9069    3.4552
            8   N5x N    -1.5345    2.3655
            9   N5x N    -0.2793    3.8207
            10  C1y C    -0.9000    0.8103
            11  O1a O     0.2552    0.2310
            12  C1y C    -1.1276    1.4966
            13  C8y C    -1.5345    3.8138
            14  C8x C    -2.1552    2.7310
            15  O2b O    -1.2690    0.2966
            16  C1b C    -1.8000    1.7069
            17  N5x N    -2.1552    3.4552
            18  N1a N    -1.5379    4.5310
            19  P1b P    -2.0310    0.3034
            20  O2b O    -2.7793    1.2414
            21  O1c O    -1.9759    0.9828
            22  O1c O    -2.7310    0.2862
            23  O3b O    -2.0345   -0.4172
            24  P1b P    -3.9241    1.2310
            25  O2c O    -3.9241   -0.2862
            26  O1c O    -3.9172    1.9552
            27  O3b O    -4.6448    1.2414
            28  P1b P    -3.9207   -1.7483
            29  O2b O    -3.1724   -1.7345
            30  O1c O    -3.9310   -2.5966
            31  O3b O    -4.6414   -1.7379
            32  C1b C    -2.5552   -1.3793
            33  C1d C    -1.9345   -1.7379
            34  C1c C    -1.0586   -1.3690
            35  C1a C    -1.9310   -2.4069
            36  C1a C    -1.9276   -0.9448
            37  C5a C    -0.4379   -1.7276
            38  O1a O    -1.0586   -0.6517
            39  N1b N     0.1828   -1.3690
            40  O5a O    -0.4379   -2.4448
            41  C1b C     0.8034   -1.7276
            42  C1b C     1.4276   -1.3690
            43  C5a C     2.0483   -1.7276
            44  N1b N     2.6690   -1.3690
            45  O5a O     2.0483   -2.4448
            46  C1b C     3.2897   -1.7276
            47  C1b C     3.9103   -1.3690
            48  S2a S     4.5310   -1.7276
            49  C5a C     5.1483   -1.3655
            50  C8y C     5.7724   -1.7241
            51  O5a O     5.1517   -0.6483
            52  O2x O     6.3931   -1.3586
            53  C8x C     5.7724   -2.4414
            54  C8y C     7.0103   -1.7241
            55  C8x C     7.0103   -2.4414
            56  O1a O     7.6310   -1.3655
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 1
            54   53  55 1
            55   54  56 1
            56    7   9 1
            57   10  12 1
            58   14  17 1
            59   54  55 2


entry: C03725
name: --- - S-Acetylphosphopantetheine
formula: C13H25N2O8PS
kcf:
ATOM        25
            1   C1c C    15.5896  -14.2300
            2   C1d C    14.4304  -14.9019
            3   C5a C    16.7549  -14.9019
            4   O1a O    15.5896  -12.8919
            5   C1b C    12.6422  -15.8454
            6   C1a C    13.2713  -14.2300
            7   C1a C    14.4304  -16.2400
            8   N1b N    17.9142  -14.1600
            9   O5a O    16.7549  -16.2400
            10  O2b O    11.4832  -15.1734
            11  C1b C    19.4328  -14.7294
            12  P1b P    10.1389  -15.1671
            13  C1b C    20.5982  -14.0572
            14  O1c O     8.7947  -15.1671
            15  O1c O    10.1389  -13.8291
            16  O3b O    10.1328  -16.5113
            17  C5a C    21.7574  -14.7994
            18  N1b N    22.9166  -14.0572
            19  O5a O    21.7574  -16.1435
            20  C1b C    24.4519  -14.7231
            21  C1b C    25.6173  -14.0512
            22  S2a S    26.7765  -14.7231
            23  C5a C    26.7765  -16.0612
            24  C1a C    25.6112  -16.7333
            25  O5a O    28.0818  -16.8033
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2


entry: C03726
name: --- - S-Alkyl-L-cysteine S-oxide
formula: C3H6NO3SR
kcf:
ATOM        9
            1   C1c C    19.3877  -14.9637
            2   C1b C    18.3117  -14.2406
            3   C6a C    20.6069  -14.5394
            4   N1a N    19.4355  -16.5887
            5   S4a S    16.7815  -14.9518
            6   O6a O    21.6709  -15.2926
            7   O6a O    20.6069  -13.2543
            8   O3c O    16.7772  -16.5289
            9   R   R    15.1856  -14.3900
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 2
            8     5   9 1


entry: C03727
name: --- - S-Carboxymethyl-L-cysteine - L-Carbocisteine
formula: C5H9NO4S
kcf:
ATOM        11
            1   O6a O    22.8906  -15.6104
            2   C6a C    24.1031  -16.3104
            3   C1b C    25.3156  -15.6104
            4   S2a S    26.5281  -16.3104
            5   C1b C    27.7405  -15.6104
            6   C1c C    28.9531  -16.3104
            7   C6a C    30.1655  -15.6104
            8   O6a O    31.3780  -16.3104
            9   O6a O    24.1031  -17.7103
            10  N1a N    28.9531  -17.7102
            11  O6a O    30.1655  -14.2103
BOND        10
            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     2   9 2
            9     6  10 1 #Up
            10    7  11 2


entry: C03730
name: --- - Single-stranded nucleotide
formula: C10H19O16P3R2(C5H8O6PR)n
kcf:
ATOM        44
            1   C1y C     0.4207   -0.2448
            2   C1y C     0.1655    0.5276
            3   C1y C     1.2414   -0.2448
            4   O2b O    -0.0759   -0.9345
            5   O2x O     0.8138    0.9931
            6   C1b C    -0.6414    0.7862
            7   C1y C     1.4759    0.5138
            8   O1a O     1.7241   -0.9000
            9   P1b P    -0.0793   -1.7828
            10  O2b O    -0.8207    1.9414
            11  R   R     2.2517    0.7586
            12  O2b O     0.7690   -1.7828
            13  O1c O    -0.0828   -2.6310
            14  O3b O    -0.9310   -1.7793
            15  P1b P    -1.6138    1.9379
            16  C1b C     0.9414   -2.9379
            17  O2b O    -1.6069    2.7345
            18  O1c O    -1.6172    1.1414
            19  O3b O    -2.4103    1.9414
            20  C1y C     1.7483   -3.2000
            21  C1y C    -1.1379    3.3828
            22  C1y C     2.0000   -3.9724
            23  O2x O     2.4000   -2.7310
            24  C1y C    -1.3897    4.1414
            25  C1y C    -0.3172    3.3828
            26  C1y C     2.8241   -3.9724
            27  O2b O     1.5000   -4.6552
            28  C1y C     3.0552   -3.2103
            29  O2x O    -0.7448    4.6103
            30  C1b C    -2.1483    4.3828
            31  C1y C    -0.0793    4.1310
            32  O1a O     0.1655    2.7276
            33  O1a O     3.3103   -4.6276
            34  P1b P     0.6828   -4.6483
            35  R   R     3.8655   -2.9448
            36  O2b O    -2.7414    3.8448
            37  R   R     0.6966    4.3690
            38  O1c O     0.6793   -3.8345
            39  O1c O     0.6793   -5.4621
            40  O3b O    -0.1310   -4.6448
            41  P1b P    -3.5586    3.8483
            42  O1c O    -3.5621    4.6655
            43  O1c O    -3.5621    3.0345
            44  O3b O    -4.3724    3.8552
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: C03731
name: --- - Streptomycin 3''-phosphate
formula: C21H40N7O15P
kcf:
ATOM        44
            1   C1y C     0.0931   -0.3138
            2   C1y C     0.3034    0.3483
            3   C1z C    -0.6000   -0.3138
            4   O2a O     0.9724   -0.8931
            5   O2a O     1.1103    1.0621
            6   O2x O    -0.2552    0.7483
            7   C1y C    -0.8103    0.3483
            8   C4a C    -1.2862   -0.6966
            9   O1a O    -0.6000   -0.9724
            10  C1y C     0.4034   -1.9862
            11  C1y C     1.0966    1.9172
            12  C1a C    -1.4655    0.5621
            13  O4a O    -1.8793   -0.3448
            14  C1y C     0.4034   -2.6828
            15  O2x O    -0.2000   -1.6414
            16  C1y C     0.5000    2.2724
            17  C1y C     1.7000    2.2724
            18  C1y C    -0.2000   -3.0345
            19  N1b N     1.2241   -3.3414
            20  C1y C    -0.7966   -1.9862
            21  C1y C     0.5000    2.9655
            22  N1b N    -0.4621    1.8379
            23  C1y C     1.7000    2.9655
            24  O1a O     2.3000    1.9276
            25  C1y C    -0.7966   -2.6828
            26  O2b O    -0.2034   -3.7207
            27  C1a C     1.2241   -4.0310
            28  C1b C    -1.3931   -1.6414
            29  C1y C     1.0966    3.3103
            30  O1a O    -0.0207    3.4655
            31  C2c C    -1.0552    2.1862
            32  O1a O     2.2966    3.3138
            33  O1a O    -1.3931   -3.0241
            34  P1b P    -0.2034   -4.4069
            35  O1a O    -1.9897   -1.9862
            36  N1b N     1.0966    4.0000
            37  N1a N    -1.6552    1.8414
            38  N2a N    -1.0517    2.8724
            39  O1c O    -0.8931   -4.4069
            40  O1c O     0.4862   -4.4034
            41  O3b O    -0.2034   -5.0966
            42  C2c C     0.4966    4.3414
            43  N1a N     0.4966    5.0310
            44  N2a N    -0.0966    3.9966
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 2
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1 #Down
            28   21  29 1
            29   21  30 1 #Down
            30   22  31 1
            31   23  32 1 #Down
            32   25  33 1 #Up
            33   26  34 1
            34   28  35 1
            35   29  36 1 #Up
            36   31  37 1
            37   31  38 2
            38   34  39 1
            39   34  40 1
            40   34  41 2
            41   36  42 1
            42   42  43 1
            43   42  44 2
            44    6   7 1
            45   20  25 1
            46   23  29 1


entry: C03733
name: --- - UDP-alpha-D-galacto-1,4-furanose - UDP-D-galacto-1,4-furanose
formula: C15H24N2O17P2
kcf:
ATOM        36
            1   C1y C     8.0392  -13.3079
            2   N4y N     8.6754  -11.9872
            3   O2x O     7.3754  -12.8221
            4   C1y C     7.8018  -14.0663
            5   C8y C     7.9764  -11.5719
            6   C8x C     9.3917  -11.5719
            7   C1y C     6.7296  -13.2906
            8   C1y C     6.9876  -14.0663
            9   O1a O     8.2807  -14.7232
            10  N4x N     7.9764  -10.7507
            11  O5x O     7.2706  -11.9734
            12  C8x C     9.3917  -10.7507
            13  C1b C     5.9533  -13.0422
            14  O1a O     6.5164  -14.7266
            15  C8y C     8.6789  -10.3415
            16  O2b O     5.7822  -12.2529
            17  O5x O     8.6754   -9.5349
            18  P1b P     4.9721  -12.2495
            19  O2c O     4.1579  -12.2495
            20  O1c O     4.9721  -11.4387
            21  O3b O     4.9686  -13.0637
            22  P1b P     3.3471  -12.2495
            23  O2b O     2.5329  -12.2460
            24  O1c O     3.3471  -11.4387
            25  O3b O     3.3471  -13.0637
            26  C1y C     1.7608  -12.5047
            27  O2x O     1.1004  -12.0293
            28  C1y C     1.5130  -13.2803
            29  C1y C     0.4470  -12.5047
            30  C1y C     0.6954  -13.2803
            31  O1a O     1.9878  -13.9372
            32  O1a O     0.2165  -13.9337
            33  C1c C    -0.3195  -12.2508
            34  C1b C    -0.4843  -11.4627
            35  O1a O    -1.2509  -11.2088
            36  O1a O    -0.9213  -12.7893
BOND        38
            1     2   6 1
            2     3   7 1
            3     4   8 1
            4     4   9 1 #Down
            5     5  10 1
            6     5  11 2
            7     6  12 2
            8     7  13 1 #Up
            9     8  14 1 #Down
            10   10  15 1
            11   13  16 1
            12   15  17 2
            13   16  18 1
            14   18  19 1
            15   18  20 1
            16   18  21 2
            17   19  22 1
            18   22  23 1
            19   22  24 1
            20   22  25 2
            21   26  23 1 #Down
            22   26  27 1
            23   26  28 1
            24   27  29 1
            25   28  30 1
            26   28  31 1 #Down
            27   30  32 1 #Up
            28    7   8 1
            29   12  15 1
            30   29  30 1
            31   29  33 1
            32    1   2 1 #Up
            33   33  34 1
            34    1   3 1
            35   34  35 1
            36    1   4 1
            37   33  36 1 #Down
            38    2   5 1


entry: C03734
name: --- - alpha-D-Glutamyl phosphate
formula: C5H10NO7P
kcf:
ATOM        14
            1   C7a C    19.4698  -14.7692
            2   C1c C    18.1680  -15.2396
            3   O7a O    20.6870  -15.5813
            4   O7a O    19.4698  -13.3898
            5   C1b C    17.0142  -14.4533
            6   N1a N    18.3014  -16.6769
            7   P1b P    22.0856  -15.6447
            8   C1b C    15.6996  -14.9237
            9   O1c O    23.4905  -15.6447
            10  O1c O    22.0856  -14.2461
            11  O3b O    22.0856  -17.0497
            12  C6a C    14.8230  -13.8410
            13  O6a O    13.4567  -14.1431
            14  O6a O    15.3128  -12.5134
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12   12  13 1
            13   12  14 2


entry: C03735
name: --- - alpha-D-Hexose 6-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   P1b P    -1.8035    0.2793
            2   O2b O    -1.0517    0.2793
            3   O1c O    -2.5552    0.2793
            4   O1c O    -1.8035    1.0310
            5   O3b O    -1.8103   -0.4690
            6   C1b C    -0.4759    0.7586
            7   C1y C     0.1655    0.3828
            8   C1y C     0.1655   -0.3655
            9   O2x O     0.8172    0.7586
            10  C1y C     0.8172   -0.7414
            11  O1a O    -0.4759   -0.7414
            12  C1y C     1.4724    0.3828
            13  C1y C     1.4724   -0.3655
            14  O1a O     0.8207   -1.4897
            15  O1a O     2.1207    0.7586
            16  O1a O     2.1207   -0.7414
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   12  13 1


entry: C03736
name: --- - alpha-D-Ribose 5-phosphate
formula: C5H11O8P
kcf:
ATOM        14
            1   P1b P    15.6009  -13.2514
            2   O2b O    17.0093  -13.2578
            3   O1c O    14.2052  -13.2514
            4   O1c O    15.6073  -11.8557
            5   O3b O    15.5944  -14.6535
            6   C1b C    17.2925  -14.6277
            7   C1y C    18.8338  -15.2051
            8   C1y C    19.2581  -16.5428
            9   O2x O    19.9593  -14.3884
            10  C1y C    20.6604  -16.5428
            11  O1a O    18.4285  -17.5985
            12  C1y C    21.0976  -15.2051
            13  O1a O    21.4835  -17.6048
            14  O1a O    22.2126  -14.6977
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Down
            14   10  12 1


entry: C03737
name: --- - alpha-D-Xylose 1-phosphate
formula: C5H11O8P
kcf:
ATOM        14
            1   P1b P    20.8683  -13.3999
            2   O2b O    19.4719  -13.3364
            3   O1c O    22.2649  -13.3999
            4   O1c O    20.8683  -12.0035
            5   O3b O    20.8620  -14.8030
            6   C1y C    18.2620  -14.0951
            7   C1y C    18.2620  -15.4980
            8   O2x O    17.0457  -13.4064
            9   C1y C    17.0457  -16.1994
            10  O1a O    19.4719  -16.1994
            11  C1x C    15.8229  -14.0951
            12  C1y C    15.8229  -15.4980
            13  O1a O    17.0457  -17.6025
            14  O1a O    14.6195  -16.1994
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 #Down
            14   11  12 1


entry: C03738
name: --- - gamma-L-Glutamyl-D-alanine
formula: C8H14N2O5
kcf:
ATOM        15
            1   C1c C    14.7007  -14.5253
            2   C6a C    14.7070  -13.1031
            3   N1b N    15.9483  -14.9869
            4   C1a C    13.5904  -15.3362
            5   O6a O    15.8235  -12.3359
            6   O6a O    13.4344  -12.6478
            7   C5a C    17.8133  -14.5502
            8   C1b C    18.6616  -15.6045
            9   O5a O    18.2810  -13.2654
            10  C1b C    19.9279  -15.1428
            11  C1c C    21.0443  -15.9038
            12  C6a C    22.3044  -15.4547
            13  N1a N    21.0382  -17.2949
            14  O6a O    23.4209  -16.2345
            15  O6a O    22.3044  -14.1137
BOND        14
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     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: C03739
name: --- - trans-Cyclohexane-1,2-diol - trans-1,2-Cyclohexanediol
formula: C6H12O2
kcf:
ATOM        8
            1   C1y C    19.0376  -14.8044
            2   C1y C    17.8313  -14.1018
            3   C1x C    19.0376  -16.2037
            4   O1a O    20.2496  -14.1076
            5   C1x C    16.6135  -14.8044
            6   O1a O    17.8313  -12.7023
            7   C1x C    17.8313  -16.9064
            8   C1x C    16.6135  -16.2037
BOND        8
            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     5   8 1
            8     7   8 1


entry: C03740
name: --- - (5-L-Glutamyl)-L-amino acid - L-gamma-Glutamyl-L-amino acid
formula: C7H11N2O5R
kcf:
ATOM        15
            1   C1c C    15.1738  -14.3375
            2   C6a C    13.9988  -15.0125
            3   N1b N    16.3487  -15.0188
            4   R   R    15.1800  -12.9750
            5   O6a O    12.8237  -14.3250
            6   O6a O    13.9988  -16.3688
            7   C5a C    18.1550  -14.2688
            8   C1b C    19.3176  -14.9624
            9   O5a O    18.1550  -12.9000
            10  C1b C    20.5863  -14.5126
            11  C1c C    21.7050  -15.2688
            12  C6a C    22.9676  -14.8187
            13  N1a N    21.7488  -16.6626
            14  O6a O    24.0801  -15.6001
            15  O6a O    22.9676  -13.4813
BOND        14
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     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: C03741
name: --- - (S)-4-Amino-5-oxopentanoate - L-Glutamate 1-semialdehyde
formula: C5H9NO3
kcf:
ATOM        9
            1   C1c C    17.2062  -14.3864
            2   C1b C    18.4156  -15.0775
            3   C4a C    16.0031  -15.0775
            4   N1a N    17.2062  -12.9913
            5   C1b C    19.6188  -14.3864
            6   O4a O    14.7936  -14.3864
            7   C6a C    20.8217  -15.0775
            8   O6a O    20.7901  -16.5430
            9   O6a O    22.0248  -14.3801
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 1
            8     7   9 2


entry: C03742
name: --- - (S)-4-Hydroxymandelonitrile
formula: C8H7NO2
kcf:
ATOM        11
            1   C8y C    17.8423  -14.0294
            2   C8x C    16.6316  -14.7274
            3   C8x C    19.0592  -14.7274
            4   C1c C    17.8358  -12.6394
            5   C8x C    16.6316  -16.1365
            6   C8x C    19.0592  -16.1365
            7   C3b C    19.0400  -11.9411
            8   O1a O    16.6252  -11.9476
            9   C8y C    17.8423  -16.8476
            10  N3a N    20.2443  -11.2366
            11  O1a O    17.8358  -18.2439
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 2
            9     7  10 3
            10    9  11 1
            11    6   9 1


entry: C03743
name: --- - 1,2,3,5-Tetrahydroxybenzene
formula: C6H6O4
kcf:
ATOM        10
            1   C8y C    19.6629  -14.7668
            2   C8y C    19.6629  -16.1750
            3   C8y C    18.4403  -14.0690
            4   O1a O    20.8663  -14.0625
            5   C8x C    18.4403  -16.8854
            6   O1a O    20.8728  -16.8663
            7   C8x C    17.2369  -14.7668
            8   O1a O    18.4403  -12.6736
            9   C8y C    17.2369  -16.1750
            10  O1a O    16.0271  -16.8598
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     9  10 1
            10    7   9 1


entry: C03747
name: --- - 11alpha-Hydroxyprogesterone
formula: C21H30O3
kcf:
ATOM        24
            1   C1y C    -0.3103   -0.2069
            2   C1y C     0.3517   -0.5897
            3   C1z C    -0.9690   -0.5931
            4   C1y C    -0.3172    0.5621
            5   C1y C     1.0172   -0.2000
            6   C1x C     0.3552   -1.3552
            7   C2y C    -0.9690   -1.3517
            8   C1x C    -1.6276   -0.2172
            9   C1a C    -0.9759    0.1586
            10  C1x C     0.3483    0.9483
            11  O1a O    -0.9690    0.9310
            12  C1z C     1.0207    0.5690
            13  C1x C     2.3448   -0.2034
            14  C1x C    -0.3069   -1.7310
            15  C2x C    -1.6276   -1.7345
            16  C1x C    -2.2759   -0.5931
            17  C1y C     1.6862    0.9517
            18  C1a C     1.0172    1.3207
            19  C1x C     2.3483    0.5621
            20  C5x C    -2.2759   -1.3517
            21  C5a C     1.6897    1.7035
            22  O5x O    -2.9276   -1.7241
            23  C1a C     2.3414    2.0724
            24  O5a O     1.0379    2.0759
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    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 2
            15    8  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   17  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24    7  14 1
            25   10  12 1
            26   16  20 1
            27   17  19 1


entry: C03748
name: --- - 16alpha-Hydroxyprogesterone - 16-alpha-Hydroxyprogesterone
formula: C21H30O3
kcf:
ATOM        24
            1   C1y C    19.0220  -16.1739
            2   C1y C    20.2155  -15.4751
            3   C1y C    17.8400  -15.4927
            4   C1x C    19.0277  -17.5423
            5   C1z C    20.2155  -14.1068
            6   C1x C    22.5912  -15.4810
            7   C1z C    16.6637  -16.1798
            8   C1x C    17.8283  -14.1185
            9   C1x C    17.8457  -18.2177
            10  C1y C    21.4092  -13.4140
            11  C1x C    19.0103  -13.4255
            12  C1a C    20.2097  -12.7617
            13  C1y C    22.5971  -14.1126
            14  C2y C    16.6637  -17.5364
            15  C1x C    15.4817  -15.5101
            16  C1a C    16.6520  -14.8346
            17  C5a C    21.4092  -12.0805
            18  O1a O    23.7617  -13.4431
            19  C2x C    15.4817  -18.2235
            20  C1x C    14.3229  -16.1798
            21  C1a C    22.5738  -11.4108
            22  O5a O    20.2504  -11.4051
            23  C5x C    14.3229  -17.5364
            24  O5x O    13.1583  -18.2002
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   13  18 1 #Down
            18   14  19 2
            19   15  20 1
            20   17  21 1
            21   17  22 2
            22   19  23 1
            23   23  24 2
            24    8  11 1
            25    9  14 1
            26   10  13 1
            27   20  23 1


entry: C03750
name: --- - 2,6-Dioxo-6-phenylhexanoate
formula: C12H12O4
kcf:
ATOM        16
            1   C8y C    15.4140  -14.7563
            2   C5a C    16.6248  -15.4518
            3   C8x C    15.4074  -13.3522
            4   C8x C    14.2032  -15.4453
            5   C1b C    17.8354  -14.7563
            6   O5a O    16.6248  -16.8557
            7   C8x C    14.2032  -12.6439
            8   C8x C    12.9924  -14.7563
            9   C1b C    19.0527  -15.4518
            10  C8x C    12.9861  -13.3522
            11  C1b C    20.2633  -14.7563
            12  C5a C    21.4741  -15.4518
            13  C6a C    22.6912  -14.7563
            14  O5a O    21.4741  -16.8557
            15  O6a O    23.9020  -15.4582
            16  O6a O    22.6848  -13.3522
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 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16    8  10 2


entry: C03752
name: --- - 2-Amino-2-deoxy-D-gluconate - D-Glucosaminate - D-Glucosaminic acid - Glucosaminate
formula: C6H13NO6
kcf:
ATOM        13
            1   C1c C    22.1273  -15.4707
            2   C1c C    22.1213  -16.8742
            3   C1c C    22.1389  -14.0729
            4   O1a O    20.7295  -15.4648
            5   C1c C    22.1156  -18.2718
            6   O1a O    23.5250  -16.8742
            7   C6a C    22.1447  -12.6693
            8   N1a N    23.5367  -14.0729
            9   C1b C    22.1097  -19.6753
            10  O1a O    23.5134  -18.2718
            11  O6a O    20.9334  -11.9704
            12  O6a O    23.3619  -11.9820
            13  O1a O    20.8927  -20.3684
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1


entry: C03753
name: --- - 2-Chloro-1,4-naphthoquinone
formula: C10H5ClO2
kcf:
ATOM        13
            1   C8y C    17.7985  -14.1075
            2   C8y C    17.7985  -15.5090
            3   C5x C    19.0153  -13.3940
            4   C8x C    16.5818  -13.4130
            5   C5x C    19.0217  -16.2098
            6   C8x C    16.5818  -16.2162
            7   C2y C    20.2385  -14.1012
            8   O5x O    19.0090  -12.0115
            9   C8x C    15.3840  -14.1075
            10  C2x C    20.2450  -15.5155
            11  O5x O    19.0217  -17.5987
            12  C8x C    15.3840  -15.5090
            13  X   Cl   21.4362  -13.4005
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  10 2
            14    9  12 1


entry: C03754
name: --- - 2-Methylpropanoyl phosphate - 2-Methylpropionyl phosphate
formula: C4H9O5P
kcf:
ATOM        10
            1   P1b P    20.2000  -14.4175
            2   O7a O    18.8027  -14.4175
            3   O1c O    21.5973  -14.4175
            4   O1c O    20.2000  -13.0202
            5   O3b O    20.2637  -15.8212
            6   C7a C    17.5923  -15.1194
            7   C1c C    16.3752  -14.4175
            8   O7a O    17.5923  -16.5231
            9   C1a C    15.1648  -15.1194
            10  C1a C    16.3752  -13.0202
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 1


entry: C03755
name: --- - 3'-Deoxydihydrostreptomycin
formula: C21H41N7O11
kcf:
ATOM        39
            1   C1y C    29.5419  -21.2563
            2   C1y C    29.9502  -20.0072
            3   C1y C    28.2323  -21.2563
            4   O2a O    31.2175  -22.3557
            5   O2a O    31.4819  -18.6497
            6   O2x O    28.8812  -19.2444
            7   C1y C    27.8361  -20.0072
            8   C1b C    26.9292  -21.9832
            9   C1y C    30.1364  -24.4277
            10  C1y C    31.4518  -17.0279
            11  C1a C    26.5927  -19.5987
            12  O1a O    25.8058  -21.3164
            13  C1y C    30.1364  -25.7490
            14  O2x O    28.9891  -23.7732
            15  C1y C    30.3225  -16.3613
            16  C1y C    32.5990  -16.3613
            17  C1y C    28.9891  -26.4158
            18  C1y C    27.8600  -24.4277
            19  C1y C    30.3225  -15.0399
            20  N1b N    28.4968  -17.1780
            21  C1y C    32.5990  -15.0399
            22  O1a O    33.7282  -17.0100
            23  C1y C    27.8600  -25.7490
            24  O1a O    28.9891  -27.7252
            25  C1b C    26.7309  -23.7732
            26  C1y C    31.4518  -14.3851
            27  O1a O    29.4083  -14.3089
            28  C2c C    27.3675  -16.5234
            29  O1a O    33.7282  -14.3792
            30  O1a O    26.7247  -26.3979
            31  O1a O    25.5956  -24.4277
            32  N1b N    31.4458  -13.0758
            33  N1a N    26.2324  -17.1720
            34  N2a N    27.3735  -15.2142
            35  C2c C    30.3167  -12.4271
            36  N2a N    30.3106  -11.1238
            37  N1a N    29.1874  -13.0818
            38  N1b N    31.3407  -26.4421
            39  C1a C    32.5473  -25.7429
BOND        41
            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     9   4 1 #Up
            9    10   5 1 #Down
            10    7  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 1
            28   21  29 1 #Down
            29   23  30 1 #Up
            30   25  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 2
            34   32  35 1
            35   35  36 2
            36   35  37 1
            37    6   7 1
            38   18  23 1
            39   21  26 1
            40   13  38 1 #Up
            41   38  39 1


entry: C03757
name: --- - 3,4-Dihydroxymandelonitrile
formula: C8H7NO3
kcf:
ATOM        12
            1   C8y C    17.7961  -14.0401
            2   C8x C    19.0209  -14.7390
            3   C8x C    16.5904  -14.7390
            4   C1c C    17.7896  -12.6485
            5   C8y C    19.0209  -16.1498
            6   C8x C    16.5904  -16.1498
            7   C3b C    18.9952  -11.9431
            8   O1a O    16.5839  -11.9494
            9   C8y C    17.7961  -16.8616
            10  O1a O    20.2265  -16.8425
            11  N3a N    20.2009  -11.2440
            12  O1a O    17.7896  -18.2533
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 3
            11    9  12 1
            12    6   9 2


entry: C03758
formula: C8H11NO2
name:
--- 
- 4-(2-Aminoethyl)-1,2-benzenediol
- 4-(2-Aminoethyl)benzene-1,2-diol
- 3,4-Dihydroxyphenethylamine
- Dopamine
- 2-(3,4-Dihydroxyphenyl)ethylamine

kcf:
ATOM        11
            1   C8y C    -0.3897    0.2241
            2   C8x C     0.3276    0.6379
            3   C8x C    -0.3897   -0.6000
            4   C1b C    -1.1035    0.6379
            5   C8y C     1.0379    0.2241
            6   C8x C     0.3276   -1.0138
            7   C1b C    -1.8172    0.2241
            8   C8y C     1.0379   -0.6000
            9   O1a O     1.7517    0.6379
            10  N1a N    -2.5345    0.6379
            11  O1a O     1.7517   -1.0103
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    6   8 2


entry: C03761
formula: C6H10O5
name:
--- 
- 3-Hydroxy-3-methylglutarate
- 3-Hydorxy-3-methylglutaric acid
- beta-Hydroxy-beta-methylglutaric acid
- Dicrotalic acid
- 3-Hydroxy-3-methylpentanedioic acid
- Meglutol

kcf:
ATOM        11
            1   C1d C    18.4100  -14.7700
            2   C1b C    19.6192  -14.0689
            3   C1b C    17.2008  -14.0689
            4   C1a C    18.4100  -13.3742
            5   O1a O    18.4100  -16.1721
            6   C6a C    20.8348  -14.7700
            7   C6a C    15.9852  -14.7700
            8   O6a O    20.8285  -16.1721
            9   O6a O    22.0441  -14.0689
            10  O6a O    14.7759  -14.0689
            11  O6a O    15.9915  -16.1721
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    7  11 2


entry: C03762
name: --- - 3-Imidazole-2-oxopropanoate
formula: C6H6N2O3
kcf:
ATOM        11
            1   N4y N    17.4157  -14.6506
            2   C1b C    18.3460  -15.5810
            3   C8x C    15.1505  -14.6506
            4   C8x C    17.4157  -13.3397
            5   C5a C    19.4878  -14.9224
            6   C8x C    15.1505  -13.3397
            7   N5x N    16.2801  -12.6752
            8   C6a C    20.6235  -15.5810
            9   O5a O    19.4878  -13.6056
            10  O6a O    20.6235  -17.0316
            11  O6a O    21.7590  -14.9224
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     8  10 1
            10    8  11 2
            11    6   7 1


entry: C03764
formula: C14H15N3
name:
--- 
- 4-(Dimethylamino)azobenzene
- N,N-Dimethyl-4-(phenylazo)benzenamine
- Dimethyl yellow
- Methyl yellow
- 4-(Dimethylamino)phenylazobenzene

kcf:
ATOM        17
            1   C8y C    19.2713  -14.7124
            2   N2b N    17.9861  -14.6752
            3   C8x C    19.9468  -13.5289
            4   C8x C    19.9592  -15.8835
            5   N2b N    16.5014  -14.6815
            6   C8x C    21.3161  -13.5226
            7   C8x C    21.3037  -15.8774
            8   C8y C    15.1569  -14.6752
            9   C8y C    21.9855  -14.7000
            10  C8x C    14.4751  -15.8587
            11  C8x C    14.4875  -13.4978
            12  N1c N    23.3300  -14.7000
            13  C8x C    13.1306  -15.8587
            14  C8x C    13.1182  -13.5041
            15  C1a C    24.3420  -16.0800
            16  C1a C    24.4269  -13.3925
            17  C8x C    12.4427  -14.6876
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17    7   9 1
            18   14  17 2


entry: C03765
name: --- - 4-Hydroxyphenylacetaldehyde - 2-(4-Hydroxyphenyl)acetaldehyde
formula: C8H8O2
kcf:
ATOM        10
            1   C8y C    -0.1448    0.3345
            2   C8x C     0.5759   -0.0828
            3   C8x C    -0.8690   -0.0724
            4   C1b C    -0.1414    1.1586
            5   C8x C     0.5759   -0.9069
            6   C8x C    -0.8690   -0.9103
            7   C4a C     0.5759    1.5690
            8   C8y C    -0.1448   -1.3276
            9   O4a O     0.5828    2.3931
            10  O1a O    -0.1414   -2.1517
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 2
            9     8  10 1
            10    6   8 2


entry: C03766
name: --- - 4-Hydroxyphenylacetonitrile - 4-Hydroxybenzyl cyanide
formula: C8H7NO
kcf:
ATOM        10
            1   C8y C    15.4494   -9.9355
            2   C8x C    16.6710  -10.6349
            3   C8x C    14.2322  -10.6251
            4   C1b C    15.4513   -8.5464
            5   C8x C    16.6756  -12.0303
            6   C8x C    14.2431  -12.0397
            7   C3b C    16.6620   -7.8504
            8   C8y C    15.4647  -12.7393
            9   N3a N    17.8664   -7.1542
            10  O1a O    15.4693  -14.1347
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: C03767
name: --- - 4-Oxocyclohexanecarboxylate
formula: C7H10O3
kcf:
ATOM        10
            1   C1y C    18.4100  -13.7162
            2   C6a C    18.4037  -12.3214
            3   C1x C    17.2008  -14.4072
            4   C1x C    19.6320  -14.4072
            5   O6a O    19.6129  -11.6302
            6   O6a O    17.1943  -11.6367
            7   C1x C    17.2008  -15.8148
            8   C1x C    19.6320  -15.8148
            9   C5x C    18.4100  -16.5314
            10  O5x O    18.4037  -17.9199
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     9  10 2
            10    8   9 1


entry: C03768
name: --- - 4-Substituted phenylacetate
formula: C8H7O2R
kcf:
ATOM        11
            1   C8y C    17.8344  -14.3793
            2   C8x C    16.6237  -15.0774
            3   C8x C    19.0515  -15.0774
            4   C1b C    17.8281  -12.9892
            5   C8x C    16.6237  -16.4867
            6   C8x C    19.0515  -16.4867
            7   C6a C    19.0322  -12.2909
            8   C8y C    17.8344  -17.1978
            9   O6a O    20.2365  -12.9892
            10  O6a O    19.0259  -10.8945
            11  R   R    17.8281  -18.5942
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 1


entry: C03771
formula: C6H11N3O3
name:
--- 
- 5-Guanidino-2-oxopentanoate
- 5-Guanidino-2-oxo-pentanoate
- 2-Oxo-5-guanidinopentanoate
- 2-Oxo-5-guanidino-pentanoate

kcf:
ATOM        12
            1   C1b C     0.6000    0.1379
            2   C1b C    -0.1207   -0.2759
            3   C5a C     1.3172   -0.2759
            4   C1b C    -0.8379    0.1379
            5   C6a C     2.0345    0.1379
            6   O5a O     1.3172   -1.1035
            7   N1b N    -1.5586   -0.2759
            8   O6a O     2.7552   -0.2759
            9   O6a O     2.0345    0.9655
            10  C2c C    -2.2759    0.1379
            11  N1a N    -2.9897   -0.2759
            12  N2a N    -2.2759    0.9655
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2


entry: C03772
name: --- - 5beta-Androstane-3,17-dione
formula: C19H28O2
kcf:
ATOM        21
            1   C1y C     0.5207   -0.3276
            2   C1y C    -0.1966    0.0897
            3   C1y C     1.2586    0.0759
            4   C1x C     0.5103   -1.1759
            5   C1z C    -0.9103   -0.3241
            6   C1x C    -0.1862    0.9241
            7   C1z C     1.2793    0.9138
            8   C1x C     2.0586   -0.1931
            9   C1x C    -0.2069   -1.5793
            10  C1y C    -0.9276   -1.1483
            11  C1x C    -1.6414    0.1000
            12  C1a C    -0.9069    0.5207
            13  C1x C     0.5414    1.3379
            14  C5x C     2.0724    1.1690
            15  C1a C     1.3690    1.7517
            16  C1x C     2.5517    0.4931
            17  C1x C    -1.6655   -1.5690
            18  C1x C    -2.3793   -0.3103
            19  O5x O     2.3483    1.9690
            20  C5x C    -2.3793   -1.1552
            21  O5x O    -3.1103   -1.5621
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 2
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C03773
name: --- - 6-Acetyl-beta-D-galactoside
formula: C8H13O7R
kcf:
ATOM        16
            1   C1y C    18.3496  -14.0256
            2   O2x O    19.5664  -13.3238
            3   C1y C    18.3496  -15.4291
            4   C1b C    17.1521  -13.3238
            5   C1y C    20.7832  -14.0256
            6   C1y C    19.5664  -16.1244
            7   O1a O    17.1521  -16.1244
            8   O7a O    16.0769  -14.2316
            9   C1y C    20.7832  -15.4291
            10  O2a O    21.9999  -13.3238
            11  O1a O    19.5664  -17.5215
            12  C7a C    14.8601  -13.5363
            13  O1a O    21.9999  -16.1244
            14  R   R    23.2104  -14.0256
            15  C1a C    14.8538  -12.1392
            16  O7a O    13.6562  -14.2510
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            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 2
            16    6   9 1


entry: C03775
name: --- - 7-Hydroxycholest-4-en-3-one
formula: C27H44O2
kcf:
ATOM        29
            1   C1y C    19.2335  -15.7985
            2   C1y C    17.9552  -16.5059
            3   C1z C    19.2399  -14.4023
            4   C1x C    21.6503  -15.8109
            5   C1y C    16.8231  -15.8109
            6   C1y C    18.0065  -17.8771
            7   C1y C    20.4482  -13.7073
            8   C1x C    18.0190  -13.7136
            9   C1a C    19.2295  -13.0249
            10  C1x C    21.6503  -14.4148
            11  C1z C    15.6273  -16.5122
            12  C1x C    16.8105  -14.4210
            13  C1x C    16.8294  -18.5783
            14  O1a O    19.1834  -18.5594
            15  C1c C    20.4543  -12.3424
            16  C2y C    15.6273  -17.8896
            17  C1x C    14.4315  -15.8297
            18  C1a C    15.6432  -15.0438
            19  C1b C    21.6314  -11.6663
            20  C1a C    19.2774  -11.6599
            21  C2x C    14.4315  -18.5844
            22  C1x C    13.2544  -16.5122
            23  C1b C    22.8085  -12.3550
            24  C5x C    13.2544  -17.8896
            25  C1b C    22.8085  -13.7136
            26  O5x O    12.0712  -18.5657
            27  C1c C    24.1733  -13.7136
            28  C1a C    24.8495  -12.5365
            29  C1a C    24.8495  -14.8907
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 2
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29    7  10 1
            30    8  12 1
            31   13  16 1
            32   22  24 1


entry: C03776
name: --- - N-Acetyl-D-mannosaminolactone
formula: C8H13NO6
kcf:
ATOM        15
            1   C1y C     4.6346   -5.5080
            2   C1y C     3.9163   -5.9213
            3   C7x C     4.6346   -4.6848
            4   N1b N     5.3530   -5.9213
            5   C1y C     3.2020   -5.5080
            6   O1a O     3.9197   -6.7482
            7   O7x O     3.9163   -4.2749
            8   O7x O     5.3530   -4.2749
            9   C5a C     5.3530   -6.7447
            10  C1y C     3.2020   -4.6848
            11  O1a O     2.4940   -5.9213
            12  O5a O     4.6380   -7.1581
            13  C1a C     6.0672   -7.1581
            14  C1b C     2.4940   -4.2749
            15  O1a O     1.8597   -4.8034
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 2
            12    9  13 1
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1


entry: C03779
name: --- - Bis-4-nitrophenyl phosphate
formula: C12H9N2O8P
kcf:
ATOM        23
            1   P1b P    21.5940  -11.6432
            2   O2b O    20.2031  -11.5860
            3   O2b O    21.5305  -13.0406
            4   O1c O    22.9150  -11.6432
            5   O3b O    21.5813  -10.2522
            6   C8y C    18.8121  -11.6495
            7   C8y C    21.5876  -14.4379
            8   C8x C    18.1133  -12.8738
            9   C8x C    18.1198  -10.4316
            10  C8x C    22.8119  -15.1430
            11  C8x C    20.3697  -15.1239
            12  C8x C    16.7160  -12.8803
            13  C8x C    16.7031  -10.4444
            14  C8x C    22.8119  -16.5340
            15  C8x C    20.3762  -16.5403
            16  C8y C    16.0044  -11.6687
            17  C8y C    21.5940  -17.2456
            18  N2b N    14.6070  -11.6815 #+
            19  N2b N    21.6005  -18.6365 #+
            20  O3a O    13.9213  -12.8866
            21  O0  O    13.8956  -10.4701 #-
            22  O3a O    22.7991  -19.4687
            23  O0  O    20.3890  -19.4815 #-
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     6   9 2
            9     7  10 1
            10    7  11 2
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 1
            16   14  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   13  16 2
            24   15  17 2


entry: C03782
name: --- - D-(1-Aminoethyl)phosphonate - D-(1-Aminoethyl)phosphonic acid
formula: C2H8NO3P
kcf:
ATOM        7
            1   P1b P     0.0000    0.3207
            2   C1c C     0.0000   -0.4276
            3   O1c O     0.7517    0.3207
            4   O1c O     0.0000    1.0724
            5   O3b O    -0.7483    0.3207
            6   C1a C    -0.6483   -0.8034
            7   N1a N     0.6483   -0.8034
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1 #Up


entry: C03783
name: --- - D-Galactosamine 1-phosphate
formula: C6H14NO8P
kcf:
ATOM        16
            1   C1y C    18.8027  -14.0643
            2   O2x O    17.5795  -13.3690
            3   C1y C    18.8027  -15.4615
            4   O2b O    20.0131  -13.3690
            5   C1y C    16.3625  -14.0643
            6   C1y C    17.5795  -16.1697
            7   N1a N    20.0131  -16.1697
            8   P1b P    21.4103  -13.3624
            9   C1y C    16.3625  -15.4615
            10  C1b C    15.1651  -13.3690
            11  O1a O    17.5795  -17.5666
            12  O1c O    22.8138  -13.3624
            13  O1c O    21.4103  -11.9652
            14  O3b O    21.4103  -14.7659
            15  O1a O    15.1651  -16.1697
            16  O1a O    14.0898  -14.2702
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Up
            15   10  16 1
            16    6   9 1


entry: C03785
name: --- - D-Tagatose 1,6-bisphosphate
formula: C6H14O12P2
kcf:
ATOM        20
            1   C1z C    19.7504  -14.4956
            2   O2x O    18.5939  -13.6724
            3   C1y C    19.3125  -15.8612
            4   C1b C    20.4952  -13.6462
            5   O1a O    21.0113  -14.8643
            6   C1y C    17.4506  -14.4956
            7   C1y C    17.8816  -15.8612
            8   O1a O    20.1488  -17.0044
            9   O2b O    21.8933  -13.9206
            10  C1b C    16.0981  -14.0513
            11  O1a O    17.0455  -17.0044
            12  P1b P    23.3045  -13.9142
            13  O2b O    15.0396  -14.9987
            14  O1c O    24.7287  -13.9142
            15  O1c O    23.3045  -12.4963
            16  O3b O    23.3045  -15.3384
            17  P1b P    13.6153  -14.9987
            18  O1c O    12.1975  -14.9987
            19  O1c O    13.6219  -13.5744
            20  O3b O    13.6153  -16.4165
BOND        20
            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     3   8 1 #Up
            8     4   9 1
            9     6  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20    6   7 1


entry: C03786
name: --- - Deoxynucleoside diphosphate
formula: C5H11O9P2R
kcf:
ATOM        17
            1   C1y C    20.2417  -15.1690
            2   O2x O    21.3592  -14.3615
            3   C1y C    20.6630  -16.5088
            4   C1b C    18.9076  -14.7360
            5   C1y C    22.5061  -15.1690
            6   C1x C    22.0789  -16.5088
            7   O1a O    19.8438  -17.4340
            8   O2b O    18.6208  -13.3668
            9   R   R    23.8285  -14.7360
            10  P1b P    17.2165  -13.3668
            11  O2c O    15.8181  -13.3668
            12  O1c O    17.2165  -11.9684
            13  O3b O    17.2107  -14.7651
            14  P1b P    14.4197  -13.3668
            15  O1c O    13.0154  -13.3668
            16  O1c O    14.4197  -11.9684
            17  O3b O    14.4138  -14.7651
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Up
            9     8  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17    5   6 1


entry: C03789
name: --- - N,6-O-Disulfo-D-glucosamine - N2,6-Disulfo-D-glucosamine
formula: C6H13NO11S2
kcf:
ATOM        20
            1   C1y C    19.3462  -16.1368
            2   C1y C    18.0865  -16.8158
            3   C1y C    19.2948  -14.7727
            4   N1b N    20.5111  -16.8220
            5   C1y C    16.9153  -16.1306
            6   O1a O    18.0801  -18.2547
            7   O2x O    18.1051  -14.0875
            8   O1a O    20.4723  -14.1061
            9   S4a S    22.5528  -16.7708
            10  C1y C    16.9153  -14.7664
            11  O1a O    15.7442  -16.8097
            12  O1d O    22.5528  -15.4190
            13  O3c O    23.9047  -16.7769
            14  O3c O    22.5465  -18.1287
            15  C1b C    15.7442  -14.0875
            16  O2a O    15.7442  -12.7294
            17  S4a S    14.3924  -12.7232
            18  O1d O    14.3924  -11.3714
            19  O3c O    13.0344  -12.7232
            20  O3c O    14.3862  -14.0812
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   17  20 2
            20    7  10 1


entry: C03790
name: --- - N-(Carboxymethyl)-D-alanine
formula: C5H9NO4
kcf:
ATOM        10
            1   C1c C    19.1766  -14.5011
            2   N1b N    19.1766  -15.9908
            3   C6a C    20.3520  -13.8231
            4   C1a C    18.0073  -13.8231
            5   C1b C    17.7212  -17.0232
            6   O6a O    21.5213  -14.5011
            7   O6a O    20.3520  -12.4734
            8   C6a C    16.5519  -16.3452
            9   O6a O    15.3827  -17.0294
            10  O6a O    16.4882  -15.0655
BOND        9
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C03792
name: --- - N-Acyl-D-mannosaminolactone
formula: C7H10NO6R
kcf:
ATOM        15
            1   C1y C    29.8916  -19.8708
            2   C1y C    28.6719  -20.5685
            3   C7x C    29.8916  -18.4740
            4   N1b N    31.1113  -20.5685
            5   C1y C    27.4590  -19.8708
            6   O1a O    28.6777  -21.9713
            7   O7x O    28.6719  -17.7749
            8   O7x O    31.1113  -17.7749
            9   C5a C    31.1113  -21.9654
            10  C1y C    27.4590  -18.4740
            11  O1a O    26.2569  -20.5685
            12  O5a O    29.8974  -22.6704
            13  R   R    32.3241  -22.6704
            14  C1b C    26.2569  -17.7749
            15  O1a O    25.1861  -18.6742
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 2
            12    9  13 1
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1


entry: C03793
name: --- - N6,N6,N6-Trimethyl-L-lysine
formula: C9H20N2O2
kcf:
ATOM        13
            1   N1d N    -2.1034    0.1897 #+
            2   C1b C    -1.3897   -0.2241
            3   C1a C    -2.8207   -0.2241
            4   C1a C    -2.1034    1.0138
            5   C1a C    -1.8897   -0.6103
            6   C1b C    -0.6759    0.1897
            7   C1b C     0.0379   -0.2241
            8   C1b C     0.7517    0.1897
            9   C1c C     1.4690   -0.2241
            10  C6a C     2.1828    0.1897
            11  N1a N     1.4690   -1.0483
            12  O6a O     2.1828    1.0138
            13  O0  O     2.8966   -0.2241 #-
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 1 #Up
            11   10  12 2
            12   10  13 1


entry: C03794
name: --- - N6-(1,2-Dicarboxyethyl)-AMP - Adenylosuccinate - Adenylosuccinic acid
formula: C14H18N5O11P
kcf:
ATOM        31
            1   N4y N     1.7000   -0.4690
            2   C8y C     0.9897   -0.2379
            3   C1y C     1.2241   -1.7276
            4   C8x C     2.1379    0.1379
            5   C8y C     0.9897    0.5138
            6   N5x N     0.3310   -0.6138
            7   O2x O     0.6034   -1.2759
            8   C1y C     0.9966   -2.4310
            9   N5x N     1.7035    0.7379
            10  C8y C     0.3379    0.8966
            11  C8x C    -0.3276   -0.2034
            12  C1y C    -0.0034   -1.7138
            13  C1y C     0.2345   -2.4310
            14  O1a O     1.4414   -3.0345
            15  N1b N     0.3448    1.6448
            16  N5x N    -0.3207    0.5207
            17  C1b C    -0.7172   -1.4931
            18  O1a O    -0.1931   -3.0414
            19  C1c C     0.2759    2.5241
            20  O2b O    -1.4655   -1.4931
            21  C1b C    -0.3759    2.8966
            22  C6a C     0.9241    2.8966
            23  P1b P    -2.2172   -1.4931
            24  C6a C    -1.0241    2.5241
            25  O6a O     1.5759    2.5241
            26  O6a O     0.9207    3.6483
            27  O1c O    -2.9655   -1.4931
            28  O1c O    -2.2172   -2.2448
            29  O3b O    -2.2172   -0.7448
            30  O6a O    -1.6724    2.9000
            31  O6a O    -1.0207    1.7724
BOND        33
            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   19  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   23  28 1
            28   23  29 2
            29   24  30 1
            30   24  31 2
            31    5   9 1
            32   11  16 1
            33   12  13 1


entry: C03795
name: --- - N6-Methyl-2'-deoxyadenosine
formula: C11H15N5O3
kcf:
ATOM        19
            1   N4y N    20.8941  -14.6788
            2   C8y C    19.6177  -14.2576
            3   C1y C    20.0391  -16.9344
            4   C8x C    21.6812  -13.5821
            5   C8y C    19.6177  -12.9129
            6   N5x N    18.4342  -14.9329
            7   O2x O    18.9237  -16.1288
            8   C1x C    19.6301  -18.1986
            9   N5x N    20.9004  -12.5100
            10  C8y C    18.4464  -12.2189
            11  C8x C    17.2444  -14.1956
            12  C1y C    17.8331  -16.9159
            13  C1y C    18.2606  -18.1986
            14  N5x N    17.1929  -12.8942
            15  N1b N    18.4527  -10.8742
            16  C1b C    16.5504  -16.5193
            17  O1a O    17.4161  -19.1553
            18  C1a C    17.2940  -10.1926
            19  O1a O    15.2057  -16.5193
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   15  18 1
            18   16  19 1
            19    5   9 1
            20   11  14 1
            21   12  13 1


entry: C03796
name: --- - Oleandomycin 2'-O-phosphate
formula: C35H62NO15P
kcf:
ATOM        52
            1   C1z C    -0.6621    3.2724
            2   C1x C    -0.4690    3.9931
            3   O2x O     0.0586    3.4690
            4   C1x C    -0.6621    2.5103
            5   C5x C    -1.3207    3.6517
            6   C1y C     0.0069    2.1345
            7   C1y C    -1.9724    3.2724
            8   O5x O    -1.3207    4.3931
            9   C1y C     0.0138    1.3621
            10  C1a C     0.6586    2.5172
            11  C1y C    -1.9724    2.5103
            12  C1a C    -2.6276    3.6517
            13  O2a O     2.8724    1.0172
            14  C1y C    -0.6517    0.9655
            15  C1y C    -2.6379    2.1345
            16  O1a O    -1.3241    2.1345
            17  C1y C     2.8724   -0.4759
            18  C1y C    -0.6483    0.1931
            19  C1a C    -1.3138    1.4207
            20  C1y C    -2.6483    1.3690
            21  C1a C    -3.2897    2.5172
            22  C1y C     2.8724   -1.2276
            23  O2x O     2.2138   -0.1000
            24  O2a O     0.0069   -0.6414
            25  C1y C    -1.3172   -0.1931
            26  O7x O    -1.9862    0.9828
            27  C1a C    -3.3069    0.9966
            28  C1y C     2.2138   -1.6069
            29  O2b O     3.5276   -1.6069
            30  C1y C     1.5621   -0.4759
            31  C1y C     0.0034   -2.0414
            32  C7x C    -1.9931    0.1897
            33  C1a C    -1.3138   -0.9448
            34  C1x C     1.5621   -1.2276
            35  N1c N     2.2138   -2.3621
            36  P1b P     4.2759   -1.6069
            37  C1a C     0.9103   -0.1000
            38  C1x C     0.0034   -2.7966
            39  O2x O    -0.6517   -1.6655
            40  O7x O    -2.6448   -0.1828
            41  C1a C     1.5621   -2.7379
            42  C1a C     2.8690   -2.7379
            43  O1c O     5.0276   -1.6069
            44  O1c O     4.2759   -0.8517
            45  O3b O     4.2759   -2.3621
            46  C1y C    -0.6517   -3.1759
            47  C1y C    -1.3035   -2.0414
            48  C1y C    -1.3035   -2.7966
            49  O2a O    -0.6552   -3.9310
            50  C1a C    -1.9483   -1.6655
            51  O1a O    -1.9483   -3.1759
            52  C1a C    -1.3035   -4.3035
BOND        55
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 1 #Down
            10    7  11 1
            11    7  12 1 #Up
            12    9  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   11  16 1 #Up
            16   17  13 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   15  21 1 #Down
            21   17  22 1
            22   17  23 1
            23   18  24 1 #Down
            24   18  25 1
            25   20  26 1
            26   20  27 1 #Down
            27   22  28 1
            28   22  29 1 #Down
            29   23  30 1
            30   31  24 1 #Up
            31   25  32 1
            32   25  33 1 #Up
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   30  37 1 #Up
            37   31  38 1
            38   31  39 1
            39   32  40 2
            40   35  41 1
            41   35  42 1
            42   36  43 1
            43   36  44 1
            44   36  45 2
            45   38  46 1
            46   39  47 1
            47   46  48 1
            48   46  49 1 #Down
            49   47  50 1 #Down
            50   48  51 1 #Up
            51   49  52 1
            52    2   3 1
            53   26  32 1
            54   30  34 1
            55   47  48 1


entry: C03797
name: --- - Oxidized Photinus luciferin
formula: C10H6N2O2S2
kcf:
ATOM        16
            1   C8x C    17.5094  -16.1252
            2   C8y C    17.5094  -14.7235
            3   C8x C    18.7008  -14.0227
            4   C8y C    19.9624  -14.7235
            5   C8y C    19.9624  -16.1252
            6   C8x C    18.7008  -16.8260
            7   S2x S    21.2939  -14.3029
            8   C8y C    22.0649  -15.4243
            9   N5x N    21.2939  -16.5458
            10  C2y C    23.4667  -15.4243
            11  N2x N    24.2979  -16.5682
            12  C5x C    25.6427  -16.1312
            13  C1x C    25.6426  -14.7173
            14  S2x S    24.2978  -14.2803
            15  O1a O    16.3238  -14.0455
            16  O5x O    26.7458  -16.9322
BOND        18
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 1
            18   12  16 2


entry: C03798
name: --- - Peptidylproline (omega=180)
formula: C9H13N3O4R2(C2H2NOR)n
kcf:
ATOM        23
            1   C1y C    12.4995  -15.0260
            2   C5a C    13.6767  -14.3435
            3   C1x C    11.2597  -14.4629
            4   N1x N    12.4273  -16.3681
            5   N1b N    14.8597  -15.0260
            6   O5a O    13.6767  -12.9842
            7   C1x C    10.3499  -15.4752
            8   C1x C    11.0265  -16.6524
            9   C1c C    16.0367  -14.3435
            10  C5a C    17.2139  -15.0260
            11  R   R    16.0367  -12.9842
            12  N1b N    18.8575  -14.3435
            13  O5a O    17.2139  -16.3851
            14  C1c C    20.0403  -15.0260
            15  C5a C    21.1476  -14.3435
            16  R   R    20.0403  -16.3851
            17  N1b N    23.3664  -15.0260
            18  O5a O    21.1476  -12.9842
            19  C1c C    24.5436  -14.3435
            20  C6a C    25.7209  -15.0260
            21  R   R    24.5436  -12.9842
            22  O6a O    26.8981  -14.3435
            23  O6a O    25.7209  -16.4551
BOND        23
            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     9  10 1
            10    9  11 1 #Up
            11   10  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   15  17 1
            17   15  18 2
            18   17  19 1
            19   19  20 1
            20   19  21 1 #Up
            21   20  22 1
            22   20  23 2
            23    7   8 1


entry: C03799
name: --- - Polyprenylphosphate-glucose
formula: C11H21O9P(C5H8)n
kcf:
ATOM        26
            1   C1y C    -2.4621   -0.1759
            2   O2x O    -3.1586    0.2207
            3   C1y C    -2.4621   -0.9793
            4   O2b O    -1.7655    0.2207
            5   C1y C    -3.8552   -0.1759
            6   C1y C    -3.1586   -1.3828
            7   O1a O    -1.7655   -1.3828
            8   P1b P    -0.9586    0.2207
            9   C1y C    -3.8552   -0.9793
            10  C1b C    -4.5379    0.2207
            11  O1a O    -3.1552   -2.1862
            12  O2b O    -0.1552    0.2172
            13  O1c O    -0.9552    1.0276
            14  O3b O    -0.9552   -0.5828
            15  O1a O    -4.5379   -1.3828
            16  O1a O    -5.1586   -0.2931
            17  C1b C     0.8552    0.5207
            18  C2b C     1.5483    0.1207
            19  C2c C     2.2448    0.5207
            20  C1b C     2.9414    0.1207
            21  C1a C     2.2448    1.3241
            22  C1b C     3.9517    0.6517
            23  C2b C     4.6483    0.2483
            24  C2c C     5.3414    0.6517
            25  C1a C     6.0379    0.2483
            26  C1a C     5.3414    1.4517
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16   12  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26    6   9 1


entry: C03800
name: --- - Protein S-methyl-L-cysteine
formula: C5H8N2O2SR2
kcf:
ATOM        12
            1   C1c C    -0.1793   -0.1724
            2   C5a C    -0.8931   -0.5862
            3   N1b N    -0.1793    0.6517
            4   C1b C     0.5345   -0.5862
            5   N1b N    -1.6069   -0.1724
            6   O5a O    -0.8931   -1.4103
            7   C5a C     0.5345    1.0655
            8   S2a S     1.2483   -0.1724
            9   R   R    -2.3241   -0.5862
            10  O5a O     1.2483    0.6517
            11  R   R     0.5345    1.8897
            12  C1a C     1.9655   -0.5828
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1


entry: C03801
name: --- - Pteroylpoly-gamma-glutamate
formula: C24H26N8O9(C5H7NO3)n
kcf:
ATOM        50
            1   C8y C    -5.2690   -0.7414
            2   C8y C    -5.2690   -1.3379
            3   N5x N    -4.7517   -0.4345
            4   C8y C    -5.7862   -0.4448
            5   N5x N    -4.7483   -1.6345
            6   N5x N    -5.7862   -1.6379
            7   C8y C    -4.2310   -0.7345
            8   N4x N    -6.3000   -0.7414
            9   O5x O    -5.7862    0.1448
            10  C8x C    -4.2276   -1.3379
            11  C8y C    -6.3000   -1.3379
            12  C1b C    -3.7241   -0.4379
            13  N1a N    -6.8103   -1.6310
            14  N1b N    -3.2103   -0.7345
            15  C8y C    -2.6931   -0.4345
            16  C8x C    -2.1828   -0.7310
            17  C8x C    -2.7000    0.1621
            18  C8x C    -1.6690   -0.4310
            19  C8x C    -2.1897    0.4586
            20  C8y C    -1.6724    0.1621
            21  C5a C    -1.1586    0.4621
            22  N1b N    -0.6414    0.1655
            23  O5a O    -1.1586    1.0552
            24  C1c C    -0.1276    0.4655
            25  C1b C     0.3862    0.1690
            26  C6a C    -0.1276    1.0586
            27  C1b C     0.9034    0.4655
            28  O6a O     0.3828    1.3552
            29  O6a O    -0.6448    1.3552
            30  C5a C     1.4172    0.1724
            31  N1b N     2.1379    0.4690
            32  O5a O     1.4172   -0.4241
            33  C1c C     2.6517    0.1724
            34  C5a C     3.1655    0.4690
            35  C1b C     2.6517   -0.4207
            36  N1b N     3.9207    0.1724
            37  O5a O     3.1655    1.0621
            38  C1b C     3.1655   -0.7207
            39  C1c C     4.4345    0.4690
            40  C6a C     3.1655   -1.3138
            41  C1b C     4.4345    1.0621
            42  C6a C     4.9517    0.1724
            43  O6a O     3.6828   -1.6103
            44  O6a O     2.6517   -1.6103
            45  C1b C     4.9517    1.3621
            46  O6a O     5.4655    0.4690
            47  O6a O     4.9517   -0.4207
            48  C6a C     4.9517    1.9552
            49  O6a O     5.4655    2.2517
            50  O6a O     4.4345    2.2517
BOND        52
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32   31  33 1
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 2
            37   35  38 1
            38   36  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   40  43 1
            43   40  44 2
            44   41  45 1
            45   42  46 1
            46   42  47 2
            47   45  48 1
            48   48  49 1
            49   48  50 2
            50    7  10 1
            51    8  11 1
            52   19  20 1


entry: C03802
name: --- - Ribonucleoside triphosphate
formula: C5H12O13P3R
kcf:
ATOM        22
            1   C1y C     1.7448   -0.4931
            2   C1y C     1.9862   -1.2724
            3   C1b C     0.9655   -0.2379
            4   O2x O     2.3966   -0.0172
            5   C1y C     2.8103   -1.2724
            6   O1a O     1.5103   -1.9345
            7   O2b O     0.8000    0.5655
            8   C1y C     3.0621   -0.4931
            9   O1a O     3.2897   -1.9345
            10  P1b P    -0.0207    0.5655
            11  R   R     3.6897    0.3241
            12  O2c O    -0.8310    0.5655
            13  O1c O    -0.0207    1.3793
            14  O3b O    -0.0241   -0.2517
            15  P1b P    -1.6483    0.5655
            16  O2c O    -2.4621    0.5655
            17  O1c O    -1.6483    1.3793
            18  O3b O    -1.6517   -0.2517
            19  P1b P    -3.2828    0.5655
            20  O1c O    -4.0966    0.5655
            21  O1c O    -3.2828    1.3793
            22  O3b O    -3.2862   -0.2517
BOND        22
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1 #Up
            11   10  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    5   8 1


entry: C03803
name: --- - Ribosomal-protein L-alanine
formula: C4H6N2O2R2
kcf:
ATOM        10
            1   C1c C     0.7138   -0.2483
            2   C5a C     0.0000   -0.6586
            3   N1b N     0.7138    0.5759
            4   C1a C     1.4276   -0.6586
            5   N1b N    -0.7138   -0.2483
            6   O5a O     0.0000   -1.4862
            7   C5a C     0.0000    0.9897
            8   R   R    -1.4276   -0.6586
            9   O5a O    -0.7138    0.5759
            10  R   R     0.0000    1.8138
BOND        9
            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     5   8 1
            8     7   9 2
            9     7  10 1


entry: C03804
name: --- - S-Methyl-1-thio-D-glycerate
formula: C4H8O3S
kcf:
ATOM        8
            1   C1c C     0.3586   -0.2069
            2   C5a C    -0.3621    0.2103
            3   C1b C     1.0724    0.2103
            4   O1a O     0.3586   -1.0345
            5   S2a S    -1.0793   -0.2069
            6   O5a O    -0.3621    1.0379
            7   O1a O     1.7966   -0.2069
            8   C1a C    -1.7828    0.1966
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1


entry: C03805
name: --- - Stearoylglycerone phosphate
formula: C21H41O7P
kcf:
ATOM        29
            1   O7a O    15.4099  -14.1047
            2   C7a C    15.4033  -12.6986
            3   C1b C    14.1917  -14.8110
            4   C1b C    16.6215  -11.9925
            5   O7a O    14.1851  -11.9859
            6   C5a C    14.1917  -16.2235
            7   C1b C    17.8460  -12.6986
            8   C1b C    14.1917  -17.6230
            9   O5a O    15.5978  -16.2235
            10  C1b C    19.0642  -11.9925
            11  O2b O    15.4099  -18.3293
            12  C1b C    20.2824  -12.6986
            13  P1b P    16.8223  -18.3293
            14  C1b C    21.5070  -11.9925
            15  O1c O    16.7898  -19.7095
            16  O1c O    16.7847  -16.9428
            17  O3b O    18.0276  -18.3098
            18  C1b C    22.7251  -12.6986
            19  C1b C    23.9431  -11.9925
            20  C1b C    23.9431  -10.5864
            21  C1b C    22.7251   -9.8801
            22  C1b C    21.5070  -10.5864
            23  C1b C    20.2824   -9.8801
            24  C1b C    19.0642  -10.5864
            25  C1b C    17.8460   -9.8801
            26  C1b C    16.6215  -10.5864
            27  C1b C    15.4033   -9.8801
            28  C1b C    14.1787  -10.5864
            29  C1a C    12.9606   -9.8801
BOND        28
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1


entry: C03811
name: --- - alpha-D-Glucose 3-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1y C    18.9723  -14.0522
            2   C1y C    17.7631  -13.3512
            3   C1y C    20.1943  -13.3512
            4   O2b O    18.9723  -15.4479
            5   C1y C    17.7631  -11.9490
            6   O1a O    16.5604  -14.0522
            7   C1y C    20.1943  -11.9490
            8   O1a O    21.4099  -14.0522
            9   P1b P    18.9723  -16.8436
            10  O2x O    18.9723  -11.2480
            11  C1b C    16.5604  -11.2480
            12  O1a O    21.4099  -11.2480
            13  O1c O    20.3743  -16.8436
            14  O1c O    17.5765  -16.8436
            15  O3b O    18.9723  -18.2457
            16  O1a O    15.4927  -12.1549
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1
            16    7  10 1


entry: C03816
name: --- - (1,4-alpha-D-Galacturonide)n - (1,4-alpha-D-Galacturonide)n-1
formula: OH(C6H8O6)n
kcf:
ATOM        14
            1   C1y C    -0.3034   -0.3414
            2   C1y C    -0.3034    0.4897
            3   C1y C     0.4138   -0.7586
            4   O1a O    -0.9862   -0.6966
            5   O2x O     0.4138    0.9034
            6   C6a C    -1.0241    0.9034
            7   C1y C     1.1448   -0.3414
            8   O1a O     0.4138   -1.5862
            9   Z   *    -2.0069   -1.1138
            10  C1y C     1.1448    0.4897
            11  O6a O    -1.0207    1.7379
            12  O6a O    -1.7483    0.4897
            13  O1a O     1.8621   -0.7586
            14  O1a O     2.2103    0.9103
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Down
            13   10  14 1
            14    7  10 1


entry: C03817
name: --- - (S)-3-(Imidazol-5-yl)lactate
formula: C6H8N2O3
kcf:
ATOM        11
            1   C8y C    19.5879  -15.1200
            2   C1b C    18.4475  -14.4622
            3   C8x C    19.5879  -16.4354
            4   N4x N    20.7162  -14.4622
            5   C1c C    17.3071  -15.1200
            6   N5x N    21.8568  -16.4354
            7   C8x C    21.8568  -15.1259
            8   C6a C    16.1726  -14.4622
            9   O1a O    17.3071  -16.4294
            10  O6a O    16.1726  -13.1468
            11  O6a O    15.0382  -15.1200
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     8  10 1
            10    8  11 2
            11    6   7 2


entry: C03819
name: --- - 1-Acylglycerophosphoinositol - 1-Acyl-sn-glycero-3-phosphoinositol
formula: C10H18O12PR
kcf:
ATOM        24
            1   C1y C    19.9594  -15.8337
            2   C1y C    21.1927  -15.1463
            3   C1y C    19.9465  -17.2468
            4   O2b O    18.7582  -15.1206
            5   C1y C    22.4130  -15.8657
            6   O1a O    21.2119  -13.7461
            7   C1y C    21.1476  -17.9599
            8   O1a O    18.7325  -17.9276
            9   P1b P    17.3578  -15.1335
            10  C1y C    22.3810  -17.2725
            11  O1a O    23.6335  -15.1914
            12  O1a O    21.1284  -19.3536
            13  O2b O    15.9641  -15.1463
            14  O1c O    17.3449  -13.7332
            15  O3b O    17.3706  -16.5274
            16  O1a O    23.5758  -17.9919
            17  C1b C    15.2510  -13.9452
            18  C1c C    13.8507  -13.9644
            19  C1b C    13.1377  -12.7632
            20  O1a O    13.1699  -15.1849
            21  O7a O    13.8250  -11.4027
            22  C7a C    15.2959  -11.4221
            23  O7a O    15.8998  -10.1696
            24  R   R    15.9255  -12.5912
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     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 2
            23   22  24 1
            24    7  10 1


entry: C03820
formula: C5H9O4R
name:
--- 
- 1-Alkyl-2-acetyl-sn-glycerol
- 2-Acetyl-1-alkyl-sn-glycerol
- 1-O-Alkyl-2-acetyl-sn-glycerol

kcf:
ATOM        10
            1   C1c C    17.2584  -14.8435
            2   O7a O    18.4089  -14.1826
            3   C1b C    16.1080  -14.1826
            4   C1b C    17.3040  -16.7954
            5   C7a C    19.5653  -14.8435
            6   O2a O    16.1080  -12.8486
            7   O1a O    18.4604  -17.4623
            8   C1a C    19.6291  -16.1774
            9   O7a O    20.7157  -14.1764
            10  R   R    17.2584  -12.1817
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     6  10 1


entry: C03822
name: --- - 2,6-Dichlorophenolindophenol sodium salt - 2,6-Dichloroindophenol sodium salt
formula: C12H6Cl2NO2. Na
kcf:
ATOM        18
            1   C2y C    -0.5448   -0.6138
            2   N2b N     0.1690   -1.0241
            3   C2x C    -1.2586   -1.0241
            4   C2x C    -0.5448    0.2103
            5   C8y C     0.8828   -0.6103
            6   C2y C    -1.9759   -0.6138
            7   C2y C    -1.2586    0.6241
            8   C8x C     1.5931   -1.0241
            9   C8x C     0.8759    0.2103
            10  C5x C    -1.9759    0.2103
            11  X   Cl   -2.6897   -1.0276
            12  X   Cl   -1.2586    1.4483
            13  C8x C     2.3069   -0.6103
            14  C8x C     1.5931    0.6241
            15  O5x O    -2.6897    0.6241
            16  C8y C     2.3069    0.2138
            17  O0  O     3.0207    0.6276 #-
            18  Z   Na    1.4448    1.7552 #+
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 2
            15   13  16 2
            16   16  17 1
            17    7  10 1
            18   14  16 1


entry: C03823
name: --- - 2-(2-Hydroxyacyl)sphingosine
formula: C20H38NO4R
kcf:
ATOM        26
            1   C1c C    13.5459  -13.6922
            2   C1c C    14.7684  -12.9910
            3   N1b N    13.5459  -15.0884
            4   C1b C    12.3362  -12.9910
            5   C2b C    15.9778  -13.6922
            6   O1a O    14.7684  -11.5882
            7   C5a C    14.7684  -15.7769
            8   O1a O    11.1268  -13.6922
            9   C2b C    17.1875  -12.9910
            10  C1c C    14.7813  -17.1729
            11  O5a O    15.9715  -15.0626
            12  C1b C    18.4037  -13.6922
            13  O1a O    13.5780  -17.8872
            14  R   R    16.0036  -17.8614
            15  C1b C    19.6131  -12.9910
            16  C1b C    20.8293  -13.6922
            17  C1b C    22.0387  -12.9910
            18  C1b C    23.2420  -13.6922
            19  C1b C    24.4580  -13.0036
            20  C1b C    25.6611  -13.7116
            21  C1b C    25.7061  -15.1141
            22  C1b C    24.4901  -15.8090
            23  C1b C    23.2934  -15.0819
            24  C1b C    22.0645  -15.7575
            25  C1b C    20.8677  -15.0305
            26  C1a C    19.6389  -15.7060
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1


entry: C03824
name: --- - 2-Aminomuconate semialdehyde - 2-Aminomuconate 6-semialdehyde
formula: C6H7NO3
kcf:
ATOM        10
            1   C2c C    19.1355  -12.8035
            2   C2b C    17.9009  -12.2244
            3   C6a C    19.1355  -13.8600
            4   N1a N    20.3448  -12.3071
            5   C2b C    16.5071  -12.9754
            6   O6a O    18.1999  -14.3628
            7   O6a O    20.1857  -14.4200
            8   C2b C    16.5133  -15.2284
            9   C4a C    17.7291  -15.9157
            10  O4a O    17.7418  -17.3031
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2
            8     8   9 1
            9     9  10 2


entry: C03826
formula: C5H8O5
name:
--- 
- 2-Dehydro-3-deoxy-D-xylonate
- 2-Dehydro-3-deoxy-D-arabinonate
- 2-Dehydro-3-deoxy-D-pentonate

kcf:
ATOM        10
            1   O6a O    14.7700  -14.4200
            2   C6a C    15.9824  -15.1200
            3   C5a C    17.1949  -14.4200
            4   C1b C    18.4073  -15.1200
            5   C1c C    19.6197  -14.4200
            6   C1b C    20.8322  -15.1200
            7   O1a O    22.0446  -14.4200
            8   O6a O    15.9824  -16.5200
            9   O5a O    17.1949  -13.0200
            10  O1a O    19.6197  -13.0200
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     3   9 2
            9     5  10 1 #Down


entry: C03827
name: --- - 2-Dehydro-3-deoxy-L-fuconate
formula: C6H10O5
kcf:
ATOM        11
            1   C1b C    28.4200  -19.9500
            2   C1c C    29.6100  -20.6500
            3   C5a C    27.2300  -20.6500
            4   C1c C    30.8700  -19.9500
            5   O1a O    29.6100  -22.0500
            6   C6a C    25.9700  -19.9500
            7   O5a O    27.2300  -22.0500
            8   C1a C    32.0600  -20.6500
            9   O1a O    30.8700  -18.5500
            10  O6a O    24.7800  -20.6500
            11  O6a O    25.9700  -18.5500
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1 #Up
            9     6  10 1
            10    6  11 2


entry: C03828
name: --- - 2-Deoxystreptamine phospahte
formula: C6H15N2O6P
kcf:
ATOM        15
            1   C1y C    18.6079  -14.0482
            2   C1y C    18.6079  -15.4455
            3   C1y C    19.8186  -13.3463
            4   O2b O    17.4103  -13.3463
            5   C1y C    19.8186  -16.1475
            6   O1a O    17.4103  -16.1475
            7   C1y C    21.0422  -14.0482
            8   O1a O    19.8186  -11.9488
            9   P1b P    16.0000  -13.3463
            10  C1x C    21.0422  -15.4455
            11  N1a N    19.8186  -17.5449
            12  N1a N    22.2592  -13.3463
            13  O1c O    14.6025  -13.3463
            14  O1c O    16.0000  -11.9425
            15  O3b O    16.0634  -14.7437
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    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15    7  10 1


entry: C03829
name: --- - 2S,5S-Methionine sulfoximine
formula: C5H12N2O3S
kcf:
ATOM        11
            1   S4a S    16.1077  -14.7322
            2   C1b C    17.5365  -14.7260
            3   C1a C    14.4584  -14.7386
            4   N2a N    16.1329  -13.3600
            5   O3c O    16.0887  -16.0918
            6   C1b C    18.8333  -14.2601
            7   C1c C    19.9726  -15.0281
            8   C6a C    21.2694  -14.5686
            9   N1a N    19.9978  -16.5851
            10  O6a O    22.3835  -15.3616
            11  O6a O    21.2694  -13.2214
BOND        10
            1     1   2 1 #Down
            2     1   3 1 #Up
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2


entry: C03830
name: --- - 3,4-Dehydro-6-hydroxymellein
formula: C10H8O4
kcf:
ATOM        14
            1   C8y C    18.4037  -13.4538
            2   C8y C    18.4037  -14.8521
            3   C8x C    17.1896  -12.7673
            4   C8x C    19.6113  -12.7482
            5   C8y C    17.1896  -15.5640
            6   C8y C    19.6240  -15.5577
            7   C8y C    15.9883  -13.4538
            8   C8y C    20.8317  -13.4473
            9   C8x C    15.9883  -14.8521
            10  O1a O    17.2533  -16.9433
            11  O7x O    20.8444  -14.8586
            12  O7x O    19.6177  -16.9369
            13  O1a O    14.7933  -12.7673
            14  C1a C    22.0712  -12.6910
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 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    7   9 1
            15    8  11 1


entry: C03832
formula: C15H9I3O5
name:
--- 
- 3,5,3'-Triiodothyropyruvate
- 3-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate

kcf:
ATOM        23
            1   C8y C     0.1241    0.0655
            2   O2a O     0.8414   -0.3448
            3   C8y C    -0.5897   -0.3448
            4   C8y C     0.1241    0.8966
            5   C8y C     1.5586   -0.7586
            6   C8x C    -1.3103    0.0655
            7   X   I    -0.5862   -1.1759
            8   C8x C    -0.5897    1.3138
            9   X   I     0.8414    1.3138
            10  C8x C     2.2724   -0.3414
            11  C8x C     1.5586   -1.5828
            12  C8y C    -1.3103    0.8966
            13  C8y C     2.9862   -0.7552
            14  C8x C     2.2759   -1.9931
            15  C1b C    -2.0241    1.3138
            16  C8y C     2.9897   -1.5793
            17  X   I     3.7034   -0.3379
            18  C5a C    -2.7414    0.9000
            19  O1a O     3.7069   -1.9897
            20  C6a C    -3.4586    1.3172
            21  O5a O    -2.7448    0.0724
            22  O6a O    -4.1759    0.9034
            23  O6a O    -3.4586    2.1448
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 2
            21   20  22 1
            22   20  23 2
            23    8  12 1
            24   14  16 2


entry: C03834
name: --- - 3-Hydroxymonocarboxylic acid
formula: C3H5O3R
kcf:
ATOM        7
            1   C6a C    19.6268  -15.1465
            2   C1b C    18.4100  -15.8484
            3   O6a O    20.8309  -15.8547
            4   O6a O    19.6205  -13.7493
            5   C1c C    17.1995  -15.1465
            6   O1a O    17.1995  -13.7493
            7   R   R    15.9827  -15.8484
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 1


entry: C03836
name: --- - 3beta-Hydroxy-delta5-steroid
formula: C19H30O
kcf:
ATOM        20
            1   C1y C    -0.0724    0.1621
            2   C1y C     0.5897   -0.2207
            3   C1z C    -0.7310   -0.2241
            4   C1x C    -0.0586    0.9793
            5   C1y C     1.2552    0.1690
            6   C1x C     0.5931   -0.9862
            7   C2y C    -0.7310   -0.9828
            8   C1x C    -1.3897    0.1517
            9   C1a C    -0.7276    0.6483
            10  C1x C     0.5862    1.3172
            11  C1z C     1.2552    0.9379
            12  C1x C     1.9828   -0.0655
            13  C2x C    -0.0690   -1.3621
            14  C1x C    -1.3897   -1.3655
            15  C1x C    -2.0379   -0.2241
            16  C1x C     1.9897    1.1724
            17  C1a C     1.2517    1.6897
            18  C1x C     2.4310    0.5448
            19  C1y C    -2.0379   -0.9828
            20  O1a O    -2.6897   -1.3552
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 1 #Up
            20    7  13 2
            21   10  11 1
            22   15  19 1
            23   16  18 1


entry: C03837
name: --- - 4-Methylumbelliferyl acetate
formula: C12H10O4
kcf:
ATOM        16
            1   C8y C     0.5276   -0.4690
            2   C8y C     0.5276    0.3621
            3   C8y C     1.2517   -0.8724
            4   C8x C    -0.1897   -0.8759
            5   C8x C    -0.1897    0.7724
            6   O7x O     1.2414    0.7828
            7   C8x C     1.9759   -0.4724
            8   C1a C     1.2517   -1.6931
            9   C8x C    -0.8931   -0.4690
            10  C8y C    -0.8931    0.3621
            11  C8y C     1.9621    0.3655
            12  O7a O    -1.5966    0.7724
            13  O7x O     2.6759    0.7793
            14  C7a C    -2.3103    0.3517
            15  C1a C    -3.0310    0.7690
            16  O7a O    -2.3069   -0.4724
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11   10  12 1
            12   11  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 2
            16    7  11 1
            17    9  10 1


entry: C03838
formula: C7H15N2O8P
name:
--- 
- 5'-Phosphoribosylglycinamide
- GAR
- N1-(5-Phospho-D-ribosyl)glycinamide
- Glycinamide ribonucleotide

kcf:
ATOM        18
            1   C1y C    -0.2966   -0.3862
            2   O2x O     0.1897   -0.0345
            3   C1y C    -0.1103   -0.9586
            4   C1b C    -0.8207   -0.0828
            5   C1y C     0.6724   -0.3862
            6   C1y C     0.4897   -0.9586
            7   O1a O    -0.4207   -1.4759
            8   O2b O    -0.9793    0.5000
            9   N1b N     1.1897   -0.0793
            10  O1a O     0.7793   -1.4759
            11  P1b P    -1.5793    0.5034
            12  C5a C     1.3379    0.5000
            13  O1c O    -2.1793    0.5069
            14  O1c O    -1.5828    1.1035
            15  O3b O    -1.5828   -0.0966
            16  C1b C     1.9172    0.6552
            17  O5a O     0.9138    0.9241
            18  N1a N     2.0655    1.2345
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   16  18 1
            18    5   6 1


entry: C03840
name: --- - 5-Hydroxy-1,4-naphthoquinone - Juglone
formula: C10H6O3
kcf:
ATOM        13
            1   C8y C    18.4548  -14.0595
            2   C8y C    18.4548  -15.4561
            3   C5x C    19.6609  -13.3485
            4   C8x C    17.2423  -13.3674
            5   C5x C    19.6736  -16.1544
            6   C8y C    17.2423  -16.1608
            7   C2x C    20.8798  -14.0468
            8   O5x O    19.6546  -11.9708
            9   C8x C    16.0423  -14.0595
            10  C2x C    20.8925  -15.5831
            11  O5x O    19.6673  -17.5385
            12  C8x C    16.0423  -15.4561
            13  O1a O    17.2359  -17.5385
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  10 2
            14    9  12 1


entry: C03843
name: --- - 5-exo-Hydroxy-1,2-campholide
formula: C10H16O3
kcf:
ATOM        13
            1   C1z C    14.7171   -7.4272
            2   C1z C    15.1506   -6.7815
            3   C7x C    13.7296   -8.2857
            4   C1x C    15.6612   -7.5940
            5   C1a C    14.4738   -6.8360
            6   C1y C    15.1506   -8.1549
            7   C1a C    14.8797   -6.2087
            8   C1a C    15.6068   -6.4796
            9   C1x C    14.3381   -8.7469
            10  C1y C    16.1216   -8.4258
            11  O7x O    14.1333   -7.6375
            12  O1a O    16.7103   -8.8959
            13  O7x O    12.9852   -8.4185
BOND        14
            1     1   5 1
            2     2   6 1
            3     2   7 1
            4     2   8 1
            5     3   9 1
            6     4  10 1
            7     6   9 1
            8     6  10 1
            9     1  11 1
            10    3  11 1
            11    1   2 1
            12   10  12 1 #Up
            13    1   4 1
            14    3  13 2


entry: C03844
name: --- - D-Pinitol - 1D-3-O-Methyl-chiro-inositol - 5D-5-O-Methyl-chiro-inositol
formula: C7H14O6
kcf:
ATOM        13
            1   C1y C    40.4678  -17.2618
            2   C1y C    40.4678  -18.6542
            3   C1y C    39.2589  -16.5718
            4   O2a O    41.6578  -16.5718
            5   C1y C    39.2589  -19.3569
            6   O1a O    41.6578  -19.3378
            7   C1y C    38.0626  -17.2618
            8   O1a O    39.2524  -15.1982
            9   C1a C    43.0061  -17.4580
            10  C1y C    38.0626  -18.6542
            11  O1a O    39.2524  -20.7303
            12  O1a O    36.8726  -16.5718
            13  O1a O    36.8726  -19.3378
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Down
            12   10  13 1 #Up
            13    7  10 1


entry: C03845
name: --- - 5alpha-Cholest-8-en-3beta-ol - Zymostenol - Cholestenol
formula: C27H46O
kcf:
ATOM        28
            1   C1y C    18.4389  -15.4613
            2   C2y C    17.2413  -16.1577
            3   C1z C    18.4447  -14.0886
            4   C1x C    20.8272  -15.4671
            5   C2y C    16.0567  -15.4801
            6   C1x C    17.2016  -17.5960
            7   C1y C    19.6353  -13.3979
            8   C1x C    17.2355  -13.4039
            9   C1a C    18.3969  -12.6199
            10  C1x C    20.8331  -14.0943
            11  C1z C    14.8835  -16.1694
            12  C1x C    16.0450  -14.1002
            13  C1x C    16.0683  -18.2094
            14  C1c C    19.6412  -12.0543
            15  C1y C    14.8835  -17.5318
            16  C1x C    13.6976  -15.4976
            17  C1a C    14.9406  -14.7486
            18  C1b C    20.8084  -11.3813
            19  C1a C    18.4012  -11.2776
            20  C1x C    13.6976  -18.2154
            21  C1x C    12.5361  -16.1694
            22  C1b C    21.9769  -12.0602
            23  C1y C    12.5361  -17.5318
            24  C1b C    23.1441  -11.3870
            25  O1a O    11.3690  -18.1977
            26  C1c C    24.3055  -12.0719
            27  C1a C    25.4669  -11.3987
            28  C1a C    24.2996  -13.4096
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 1
            31   21  23 1


entry: C03846
name: --- - 6-Acetamido-3-aminohexanoate
formula: C8H16N2O3
kcf:
ATOM        13
            1   C1b C    19.3193  -15.1160
            2   C1c C    20.4905  -14.4369
            3   C1b C    18.1480  -14.4369
            4   C1b C    21.6679  -15.1160
            5   N1a N    20.4905  -13.0849
            6   C1b C    16.9706  -15.1160
            7   C6a C    22.8392  -14.4369
            8   N1b N    15.2199  -14.3870
            9   O6a O    24.0103  -15.1221
            10  O6a O    22.8329  -13.0849
            11  C5a C    14.0487  -15.0598
            12  C1a C    12.8776  -14.3809
            13  O5a O    14.0487  -16.4181
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2


entry: C03847
name: --- - 6-Phospho-beta-D-galactoside
formula: C6H12O9PR
kcf:
ATOM        17
            1   C1y C    18.5563  -13.6752
            2   O2x O    19.7646  -12.9748
            3   C1y C    18.5563  -15.0763
            4   C1b C    17.3612  -12.9748
            5   C1y C    20.9856  -13.6688
            6   C1y C    19.7646  -15.7703
            7   O1a O    17.3612  -15.7703
            8   O2b O    16.2879  -13.8744
            9   C1y C    20.9856  -15.0763
            10  O2a O    22.2002  -12.9748
            11  O1a O    19.7646  -17.1647
            12  P1b P    14.8804  -13.8681
            13  O1a O    22.2002  -15.7703
            14  R   R    23.4084  -13.6752
            15  O1c O    13.4860  -13.8681
            16  O1c O    14.8869  -12.4671
            17  O3b O    14.8998  -15.3010
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 2
            17    6   9 1


entry: C03848
name: --- - 6F-alpha-D-Galactosylsucrose - Planteose
formula: C18H32O16
kcf:
ATOM        34
            1   C1z C    20.2077  -13.0942
            2   O2x O    19.0726  -12.2770
            3   O2a O    21.3335  -14.1760
            4   C1y C    19.7472  -14.4368
            5   C1b C    21.5567  -12.5325
            6   C1y C    17.8987  -13.1266
            7   C1y C    22.5594  -14.8830
            8   C1y C    18.3332  -14.4368
            9   O1a O    20.4945  -15.5213
            10  O1a O    21.8615  -11.1512
            11  C1b C    16.9129  -12.1083
            12  O2x O    23.7916  -14.1760
            13  C1y C    22.5594  -16.2904
            14  O1a O    17.7508  -15.5562
            15  O2a O    15.4823  -12.2915
            16  C1y C    25.0110  -14.8830
            17  C1y C    23.7916  -17.0039
            18  O1a O    21.3335  -17.0039
            19  C1y C    14.2629  -12.9985
            20  C1y C    25.0110  -16.2904
            21  C1b C    26.2174  -14.1760
            22  O1a O    23.7916  -18.3411
            23  O2x O    13.0305  -12.2915
            24  C1y C    14.2629  -14.4124
            25  O1a O    26.2174  -17.0039
            26  O1a O    27.3004  -15.0904
            27  C1y C    11.8048  -12.9985
            28  C1y C    13.0305  -15.1194
            29  O1a O    15.2085  -15.0534
            30  C1y C    11.8048  -14.4124
            31  C1b C    10.5984  -12.2915
            32  O1a O    13.0305  -16.5268
            33  O1a O    10.5984  -15.1194
            34  O1a O     9.5218  -13.2060
BOND        36
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Up
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 1 #Down
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Down
            29   27  30 1
            30   27  31 1 #Up
            31   28  32 1 #Up
            32   30  33 1 #Up
            33   31  34 1
            34    6   8 1
            35   17  20 1
            36   28  30 1


entry: C03850
name: --- - Adenosine 2',5'-bisphosphate
formula: C10H15N5O10P2
kcf:
ATOM        27
            1   C1y C     0.8828   -0.4172
            2   N4y N     1.2138    0.7069
            3   C1y C     0.6552   -1.1207
            4   O2x O     0.2621    0.0310
            5   C8y C     0.4931    0.9345
            6   C8x C     1.6552    1.3103
            7   C1y C    -0.1069   -1.1207
            8   O2b O     1.1000   -1.7241
            9   C1y C    -0.3448   -0.4069
            10  C8y C     0.4931    1.6931
            11  N5x N    -0.1655    0.5517
            12  N5x N     1.2172    1.9276
            13  O1a O    -0.5379   -1.7310
            14  P1b P     1.8483   -1.7241
            15  C1b C    -1.0931    0.2310
            16  C8y C    -0.1655    2.0690
            17  C8x C    -0.8138    0.9345
            18  O1c O     2.6000   -1.7241
            19  O1c O     1.8448   -2.4724
            20  O3b O     1.8483   -0.9724
            21  O2b O    -1.6310   -0.2966
            22  N5x N    -0.8138    1.6931
            23  N1a N    -0.1655    2.8172
            24  P1b P    -2.3793   -0.2966
            25  O1c O    -2.3828   -1.0483
            26  O1c O    -3.1310   -0.2966
            27  O3b O    -2.3828    0.4517
BOND        29
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 2
            17   14  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27    7   9 1
            28   10  12 1
            29   17  22 1


entry: C03851
name: --- - Adenosine 5'-phosphoramidate
formula: C10H15N6O6P
kcf:
ATOM        23
            1   N4y N    24.1261  -15.3769
            2   C8y C    25.1991  -16.1176
            3   C1y C    22.8432  -15.7968
            4   C8x C    24.6101  -13.9773
            5   C8y C    26.4354  -15.2077
            6   N5x N    25.3332  -17.5403
            7   O2x O    21.7002  -14.9395
            8   C1y C    22.4116  -17.0506
            9   N5x N    26.0623  -13.9832
            10  C8y C    27.6951  -15.7618
            11  C8x C    26.6628  -18.1293
            12  C1y C    20.5923  -15.7384
            13  C1y C    21.0237  -17.0506
            14  O1a O    23.0707  -18.1877
            15  N5x N    27.8583  -17.2547
            16  N1a N    28.8029  -14.9338
            17  C1b C    19.2685  -15.3070
            18  O1a O    20.5747  -18.3744
            19  O2b O    18.2305  -16.2341
            20  P1b P    16.8309  -16.2341
            21  N1a N    15.4373  -16.2341
            22  O1c O    16.8252  -17.6337
            23  O3b O    16.8252  -14.8404
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    5   9 1
            24   11  15 1
            25   12  13 1


entry: C03852
name: --- - Androstan-3alpha,17beta-diol
formula: C19H32O2
kcf:
ATOM        21
            1   C1y C     0.4655   -0.3483
            2   C1y C    -0.1966    0.0345
            3   C1y C     1.1310    0.0414
            4   C1x C     0.4724   -1.1138
            5   C1z C    -0.8552   -0.3517
            6   C1x C    -0.2034    0.8000
            7   C1z C     1.1345    0.8103
            8   C1x C     2.4621    0.0345
            9   C1x C    -0.1931   -1.4897
            10  C1y C    -0.8552   -1.1103
            11  C1x C    -1.5103    0.0241
            12  C1a C    -0.8621    0.4241
            13  C1x C     0.4621    1.1897
            14  C1y C     1.8000    1.1931
            15  C1a C     1.1310    1.5586
            16  C1x C     2.4655    0.8034
            17  C1x C    -1.5103   -1.4931
            18  C1x C    -2.1621   -0.3517
            19  O1a O     1.8035    1.9414
            20  C1y C    -2.1621   -1.1103
            21  O1a O    -2.8138   -1.4828
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 1 #Down
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C03853
name: --- - Bis(glycerophospho)-glycerol
formula: C9H22O13P2
kcf:
ATOM        24
            1   P1b P     0.0207    1.9966
            2   O2b O    -0.7310    1.9966
            3   O2b O     0.7655    1.9966
            4   O1c O     0.0241    2.7414
            5   O3b O     0.0207    1.2448
            6   C1b C    -1.3793    1.6241
            7   C1b C     1.4172    1.6207
            8   C1c C    -1.3793    0.8759
            9   C1c C     1.4172    0.8724
            10  C1b C    -0.7310    0.5000
            11  O1a O    -2.0310    0.5000
            12  C1b C     0.7655    0.4966
            13  O1a O     2.0655    0.4966
            14  O2b O    -0.7310   -0.2483
            15  O1a O     0.7655   -0.2552
            16  P1b P    -0.7345   -0.9966
            17  O2b O     0.0138   -0.9966
            18  O1c O    -1.4828   -0.9931
            19  O3b O    -0.7345   -1.7448
            20  C1b C     0.6621   -1.3690
            21  C1c C     0.6621   -2.1207
            22  C1b C     0.0138   -2.4966
            23  O1a O     1.3103   -2.4966
            24  O1a O     0.0138   -3.2448
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     8  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   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: C03855
name: --- - Cholesteryl-beta-D-glucoside
formula: C33H56O6
kcf:
ATOM        39
            1   C1y C     1.0862   -0.0345
            2   C1y C     0.4241    0.3448
            3   C1y C     1.7517    0.3552
            4   C1x C     1.0759   -0.8517
            5   C1z C    -0.2345   -0.0379
            6   C1x C     0.4172    1.1138
            7   C1z C     1.7552    1.1207
            8   C1x C     3.0828    0.3483
            9   C2x C     0.4276   -1.1793
            10  C2y C    -0.2345   -0.7966
            11  C1x C    -0.8931    0.3345
            12  C1a C    -0.2379    0.7103
            13  C1x C     1.0828    1.5035
            14  C1y C     2.4207    1.5069
            15  C1a C     1.7517    1.8724
            16  C1x C     3.0828    1.1172
            17  C1x C    -0.8931   -1.1793
            18  C1x C    -1.5414   -0.0379
            19  C1c C     2.4207    2.2552
            20  C1y C    -1.5414   -0.7966
            21  C1b C     3.0690    2.6345
            22  C1a C     1.7690    2.6276
            23  O2a O    -2.1966   -1.1690
            24  C1b C     3.7207    2.2621
            25  C1y C    -2.8448   -1.5448
            26  C1b C     4.3690    2.6414
            27  O2x O    -3.5000   -1.1690
            28  C1y C    -2.8448   -2.2966
            29  C1c C     5.0207    2.2690
            30  C1y C    -4.1517   -1.5448
            31  C1y C    -3.5000   -2.6690
            32  O1a O    -2.1966   -2.6690
            33  C1a C     5.6655    2.6483
            34  C1a C     5.0241    1.5172
            35  C1y C    -4.1517   -2.2966
            36  C1b C    -4.7931   -1.1690
            37  O1a O    -3.5000   -3.4172
            38  O1a O    -4.7931   -2.6690
            39  O1a O    -5.3655   -1.6552
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     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
            19   17  20 1
            20   19  21 1
            21   19  22 1 #Down
            22   20  23 1 #Up
            23   21  24 1
            24   25  23 1 #Up
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   26  29 1
            29   27  30 1
            30   28  31 1
            31   28  32 1 #Down
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   31  37 1 #Up
            37   35  38 1 #Down
            38   36  39 1
            39    7  13 1
            40    9  10 2
            41   14  16 1
            42   18  20 1
            43   31  35 1


entry: C03857
name: --- - D-Fructosyl-D-fructofuranose
formula: C12H22O11
kcf:
ATOM        23
            1   C1z C    16.1294  -14.5986
            2   O2x O    14.9642  -13.7554
            3   C1y C    15.7110  -15.8926
            4   C1b C    17.1209  -13.5879
            5   O1a O    17.4106  -15.0622
            6   C1y C    13.8441  -14.5663
            7   C1y C    14.2948  -15.8926
            8   O1a O    16.5351  -17.0320
            9   O2a O    18.4020  -14.1803
            10  C1b C    12.5052  -14.1480
            11  O1a O    13.4836  -17.0385
            12  C1b C    19.2518  -13.0665
            13  O1a O    11.6617  -15.2618
            14  C1y C    20.5907  -13.4849
            15  O2x O    21.7109  -12.6739
            16  C1y C    21.0414  -14.8111
            17  C1z C    22.8760  -13.5171
            18  C1y C    22.4513  -14.8111
            19  O1a O    20.2239  -15.8170
            20  C1b C    23.8610  -12.5064
            21  O1a O    24.1572  -13.9807
            22  O1a O    23.2751  -15.8105
            23  O1a O    25.1486  -13.0986
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     6  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1
            12   10  13 1
            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
            23    6   7 1
            24   17  18 1


entry: C03858
name: --- - D-Glucosyldihydrosphingosine
formula: C24H49NO7
kcf:
ATOM        32
            1   C1y C    -3.0345   -0.1414
            2   O2x O    -3.5759    0.1690
            3   C1y C    -3.0345   -0.7621
            4   O2a O    -2.5000    0.1690
            5   C1y C    -4.1138   -0.1414
            6   C1y C    -3.5759   -1.0724
            7   O1a O    -2.5000   -1.0724
            8   C1b C    -1.9621    0.4759
            9   C1y C    -4.1138   -0.7621
            10  C1b C    -4.6448    0.1690
            11  O1a O    -3.5759   -1.6897
            12  C1c C    -1.4276    0.1655
            13  O1a O    -4.6448   -1.0724
            14  O1a O    -5.1172   -0.2310
            15  C1c C    -0.8897    0.4759
            16  N1a N    -1.4276   -0.4517
            17  C1b C    -0.3517    0.1655
            18  O1a O    -0.8897    1.0966
            19  C1b C     0.1828    0.4759
            20  C1b C     0.7207    0.1655
            21  C1b C     1.2552    0.4759
            22  C1b C     1.7931    0.1655
            23  C1b C     2.3276    0.4759
            24  C1b C     2.8655    0.1655
            25  C1b C     3.4034    0.4759
            26  C1b C     3.9379    0.1655
            27  C1b C     4.4759    0.4759
            28  C1b C     5.0103    0.1655
            29  C1b C     5.5483    0.4759
            30  C1b C     6.0828    0.1655
            31  C1b C     6.6207    0.4759
            32  C1a C     7.1586    0.1655
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    6   9 1


entry: C03860
name: --- - Deaminohydroxyblasticidin S
formula: C17H25N7O6
kcf:
ATOM        30
            1   C1y C    11.5422   -6.9527
            2   N4y N    11.9059   -5.9100
            3   O2x O    10.8246   -6.5435
            4   C2x C    11.5422   -7.7719
            5   C8y C    12.6167   -5.4863
            6   C8x C    11.1889   -5.4863
            7   C1y C    10.1103   -6.9527
            8   C2x C    10.8246   -8.1887
            9   N4x N    12.6167   -4.6569
            10  O5x O    13.3309   -5.8887
            11  C8x C    11.1889   -4.6569
            12  C1y C    10.1103   -7.7719
            13  C6a C     9.4038   -6.5435
            14  C8y C    11.9025   -4.2477
            15  O6a O     9.4072   -5.7210
            16  O6a O     8.6930   -6.9527
            17  O5x O    11.9059   -3.4251
            18  N1b N     9.4022   -8.1832
            19  C5a C     8.5875   -8.1595
            20  C1b C     8.1962   -7.4507
            21  C1c C     7.3836   -7.4310
            22  C1b C     6.9923   -6.7222
            23  C1b C     6.1840   -6.7025
            24  N1c N     5.7885   -5.9895
            25  C2c C     4.9801   -5.9740
            26  N1a N     4.5888   -5.2610
            27  O5a O     8.1638   -8.8519
            28  N1a N     6.9658   -8.1245
            29  N2a N     4.5585   -6.6669
            30  C1a C     6.2104   -5.2960
BOND        31
            1     9  14 1
            2    13  15 1
            3    13  16 2
            4    14  17 2
            5     8  12 1
            6    11  14 1
            7    12  18 1 #Down
            8     1   2 1 #Up
            9    18  19 1
            10    1   3 1
            11   19  20 1
            12    1   4 1
            13   20  21 1
            14    2   5 1
            15   21  22 1
            16    2   6 1
            17   22  23 1
            18    3   7 1
            19   23  24 1
            20    4   8 2
            21   24  25 1
            22    5   9 1
            23   25  26 1
            24    5  10 2
            25   19  27 2
            26    6  11 2
            27   21  28 1
            28    7  12 1
            29   25  29 2
            30    7  13 1 #Up
            31   24  30 1


entry: C03861
name: --- - Dibenzo[1,4]dioxin-2,3-dione
formula: C12H6O4
kcf:
ATOM        16
            1   C8y C    19.0120  -15.4797
            2   C8y C    19.0056  -14.0730
            3   O2x O    17.7953  -16.1767
            4   C8x C    20.2476  -16.1767
            5   O2x O    17.7891  -13.3760
            6   C8x C    20.2222  -13.3506
            7   C8y C    16.5786  -15.4734
            8   C8y C    21.4070  -15.4670
            9   C8y C    16.5786  -14.0792
            10  C8y C    21.4516  -14.0476
            11  C8x C    15.3684  -16.1767
            12  O5x O    22.6045  -16.1513
            13  C8x C    15.3684  -13.3949
            14  O5x O    22.6427  -13.3442
            15  C8x C    14.1773  -15.4734
            16  C8x C    14.1773  -14.0792
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 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   11  15 2
            15   13  16 2
            16    7   9 2
            17    8  10 1
            18   15  16 1


entry: C03862
name: --- - Dolichyl phosphate D-mannose - Dolichyl D-mannosyl phosphate
formula: C16H31O9P(C5H8)n
kcf:
ATOM        31
            1   C1y C    -3.3310   -0.2552
            2   O2x O    -3.9655    0.1034
            3   C1y C    -3.3310   -0.9931
            4   O2b O    -2.7034    0.1034
            5   C1y C    -4.6000   -0.2552
            6   C1y C    -3.9655   -1.3552
            7   O1a O    -2.7034   -1.3552
            8   P1b P    -1.9793    0.1034
            9   C1y C    -4.6000   -0.9931
            10  C1b C    -5.2172    0.1034
            11  O1a O    -3.9655   -2.0793
            12  O2b O    -1.2517    0.1034
            13  O1c O    -1.9759   -0.6207
            14  O3b O    -1.9759    0.8310
            15  O1a O    -5.2172   -1.3552
            16  O1a O    -5.7793   -0.3655
            17  C1b C    -0.6172    0.4690
            18  C1b C     0.0172    0.1034
            19  C1c C     0.6517    0.4690
            20  C1b C     1.2828    0.1034
            21  C1a C     0.6517    1.2000
            22  C1b C     1.9724    0.4690
            23  C2b C     2.6034    0.1034
            24  C2c C     3.2379    0.4690
            25  C1b C     3.8690    0.1034
            26  C1a C     3.2379    1.2000
            27  C1b C     4.5966    0.4690
            28  C2b C     5.2310    0.1034
            29  C2c C     5.8621    0.4690
            30  C1a C     6.4965    0.1034
            31  C1a C     5.8621    1.2000
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16   12  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31    6   9 1


entry: C03864
name: --- - Ethyl (R)-3-hydroxyhexanoate
formula: C8H16O3
kcf:
ATOM        11
            1   C1c C    17.2003  -15.1256
            2   C1b C    18.4100  -15.8271
            3   C1b C    15.9842  -15.8271
            4   O1a O    17.2003  -13.7229
            5   C7a C    19.6261  -15.1256
            6   C1b C    14.7745  -15.1256
            7   O7a O    20.8295  -15.8271
            8   O7a O    19.6197  -13.7229
            9   C1a C    13.5647  -15.8271
            10  C1b C    22.0455  -15.1322
            11  C1a C    23.2553  -15.8334
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     7  10 1
            10   10  11 1


entry: C03865
name: --- - Ethyl (S)-3-hydroxyhexanoate
formula: C8H16O3
kcf:
ATOM        11
            1   C1c C    17.2003  -15.1256
            2   C1b C    18.4100  -15.8271
            3   C1b C    15.9842  -15.8271
            4   O1a O    17.2003  -13.7229
            5   C7a C    19.6261  -15.1256
            6   C1b C    14.7745  -15.1256
            7   O7a O    20.8295  -15.8271
            8   O7a O    19.6197  -13.7229
            9   C1a C    13.5647  -15.8271
            10  C1b C    22.0455  -15.1322
            11  C1a C    23.2553  -15.8334
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     7  10 1
            10   10  11 1


entry: C03868
formula: C16H19NO7
name:
--- 
- Indole-3-acetyl-myo-inositol
- Indol-3-ylacetyl-myo-inositol
- Indole-3-ylacetyl-myo-inositol
- Indol-3-ylacetyl-1D-myo-inositol

kcf:
ATOM        24
            1   C8y C    14.1282  -14.4550
            2   C8y C    16.4812  -14.4550
            3   C8y C    14.1282  -15.8138
            4   C8x C    12.9547  -13.7819
            5   C1b C    17.3622  -13.5040
            6   C8x C    16.4812  -15.8138
            7   N4x N    15.3077  -16.4992
            8   C8x C    12.9547  -16.4992
            9   C8x C    11.7875  -14.4550
            10  C7a C    18.5109  -13.4916
            11  C8x C    11.7875  -15.8138
            12  O7a O    19.3693  -14.7268
            13  O7a O    19.4805  -12.5159
            14  C1y C    21.0512  -14.7516
            15  C1y C    21.7615  -13.6605
            16  C1y C    21.7121  -15.9372
            17  C1y C    23.1262  -13.6152
            18  O1a O    21.1130  -12.4809
            19  C1y C    23.0523  -15.9682
            20  O1a O    21.0141  -17.0859
            21  C1y C    23.7624  -14.8071
            22  O1a O    23.8242  -12.4725
            23  O1a O    23.6945  -17.1477
            24  O1a O    25.1026  -14.8502
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   15  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1 #Up
            23   21  24 1 #Down
            24    6   7 1
            25    9  11 1
            26   19  21 1


entry: C03870
name: --- - Isoorientin 2''-O-rhamnoside
formula: C27H30O16
kcf:
ATOM        43
            1   C8y C     0.7069    0.5448
            2   C8y C     0.7069    1.3035
            3   O2x O     1.3690    0.1621
            4   C8x C     0.0483    0.1621
            5   C8y C     0.0483    1.6793
            6   C8y C     1.3655    1.6897
            7   C8y C     2.0345    0.5414
            8   C8y C    -0.6000    0.5448
            9   C8y C    -0.6000    1.3035
            10  O1a O     0.0483    2.4276
            11  C8x C     2.0276    1.3069
            12  O5x O     1.3621    2.4379
            13  C8y C     2.6828    0.1655
            14  O1a O    -1.2517    0.1724
            15  O2a O    -1.3690    1.3103
            16  C8x C     3.3276    0.5379
            17  C8x C     2.6828   -0.5828
            18  C1y C    -2.1759    0.6310
            19  C8y C     3.9793    0.1690
            20  C8x C     3.3310   -0.9621
            21  C1y C    -2.1759   -0.1172
            22  O2x O    -2.8276    1.0069
            23  C8y C     3.9793   -0.5828
            24  O1a O     4.6276    0.5483
            25  O2a O    -1.5207   -0.4897
            26  C1y C    -2.8276   -0.4897
            27  C1y C    -3.4793    0.6310
            28  O1a O     4.6310   -0.9552
            29  C1y C    -0.8724   -0.8690
            30  C1y C    -3.4793   -0.1172
            31  O1a O    -2.8414   -1.2690
            32  C1b C    -4.1207    1.0069
            33  C1y C    -0.8724   -1.6276
            34  O2x O    -0.2172   -0.4931
            35  O1a O    -4.1207   -0.4897
            36  O1a O    -4.6966    0.5207
            37  C1y C    -0.2172   -2.0103
            38  O1a O    -1.5241   -2.0000
            39  C1y C     0.4345   -0.8690
            40  C1y C     0.4345   -1.6276
            41  O1a O    -0.2138   -2.7586
            42  C1a C     1.0828   -0.4931
            43  O1a O     1.0862   -1.9966
BOND        47
            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    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   13  16 2
            16   13  17 1
            17   18  15 1 #Up
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   19  24 1
            24   21  25 1 #Down
            25   21  26 1
            26   22  27 1
            27   23  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 1 #Up
            31   27  32 1 #Up
            32   29  33 1
            33   29  34 1
            34   30  35 1 #Down
            35   32  36 1
            36   33  37 1
            37   33  38 1 #Up
            38   34  39 1
            39   37  40 1
            40   37  41 1 #Up
            41   39  42 1 #Up
            42   40  43 1 #Down
            43    7  11 2
            44    8   9 2
            45   20  23 1
            46   27  30 1
            47   39  40 1


entry: C03871
name: --- - L-2-Amino-6-oxoheptanedioate - L-2-Amino-6-oxopimelate
formula: C7H11NO5
kcf:
ATOM        13
            1   C1c C    -1.4310   -0.1897
            2   C6a C    -2.1448    0.2241
            3   C1b C    -0.7138    0.2241
            4   N1a N    -1.4310   -1.0172
            5   O6a O    -2.8552   -0.1931
            6   O6a O    -2.1414    1.0483
            7   C1b C     0.0000   -0.1897
            8   C1b C     0.7138    0.2241
            9   C5a C     1.4276   -0.1897
            10  C6a C     2.1448    0.2241
            11  O5a O     1.4276   -1.0172
            12  O6a O     2.8552   -0.1897
            13  O6a O     2.1448    1.0483
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   10  13 2


entry: C03872
name: --- - L-Serine-phosphoethanolamine - Serine phosphoethanolamine
formula: C5H13N2O6P
kcf:
ATOM        14
            1   P1b P    17.8179  -15.0950
            2   O2b O    19.2220  -15.0950
            3   O2b O    16.4265  -15.0950
            4   O1c O    17.8179  -13.6974
            5   O3b O    17.8813  -16.4994
            6   C1b C    20.4265  -14.3994
            7   C1b C    15.2090  -15.7972
            8   C1c C    21.6441  -15.1016
            9   C1b C    13.9981  -15.0950
            10  C6a C    22.8615  -14.3994
            11  N1a N    21.6441  -16.5058
            12  N1a N    12.7871  -15.7972
            13  O6a O    24.0726  -15.1016
            14  O6a O    22.8615  -13.0081
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1
            12   10  13 1
            13   10  14 2


entry: C03873
name: --- - Linoleoylphosphatidylcholine - 2-Acyl-1-linoleoyl-sn-glycero-3-phosphocholine
formula: C27H50NO8PR
kcf:
ATOM        38
            1   C1c C     7.5366  -12.8298
            2   C1b C     7.5906  -14.6701
            3   C1b C     8.7847  -12.1337
            4   O7a O     6.4244  -12.1497
            5   O2b O     8.6887  -15.3663
            6   O7a O    10.0090  -12.8697
            7   C7a C     5.2802  -12.7739
            8   P1b P    10.0011  -15.3663
            9   C7a C    11.2571  -12.1736
            10  O7a O     5.2401  -14.0701
            11  R   R     4.1681  -12.0938
            12  O2b O    11.3052  -15.3663
            13  O1c O    10.0011  -14.0459
            14  O3b O    10.0090  -16.7745
            15  C1b C    12.4814  -12.9017
            16  O7a O    11.2732  -10.7414
            17  C1b C    11.9614  -16.4944
            18  C1b C    13.7298  -12.2137
            19  C1b C    13.2657  -16.4944
            20  C1b C    14.9538  -12.9419
            21  N1d N    13.9138  -17.6226 #+
            22  C1b C    16.2022  -12.2458
            23  C1a C    15.3579  -17.6226
            24  C1a C    13.0557  -18.8208
            25  C1a C    14.8479  -18.9809
            26  C1b C    17.4264  -12.9818
            27  C1b C    18.6746  -12.2857
            28  C1b C    19.8988  -13.0219
            29  C2b C    21.1470  -12.3258
            30  C2b C    22.5712  -12.3258
            31  C1b C    23.8034  -13.0380
            32  C2b C    25.0436  -12.3258
            33  C2b C    26.4679  -12.3258
            34  C1b C    27.7000  -13.0380
            35  C1b C    28.9403  -12.3258
            36  C1b C    30.1727  -13.0380
            37  C1b C    31.4127  -12.3258
            38  C1a C    32.6530  -13.0458
BOND        37
            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 1
            13    8  14 2
            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 2
            30   30  31 1
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1


