# compounds

entry: C04517
formula: C10H22NO6PR
name:
--- 
- 1-(1-Alkenyl)-sn-glycero-3-phosphocholine
- 1-Alkenyl-sn-glycero-3-phosphocholine
- 1-Alkenylglycerophosphocholine
- 1-O-Alk-1-enyl-glycero-3-phosphocholine

kcf:
ATOM        19
            1   O2b O     1.0414   -0.3345
            2   P1b P     0.2517   -0.3345
            3   C1b C     1.4310   -1.0103
            4   O2b O    -0.5276   -0.3379
            5   O1c O     0.2517    0.4552
            6   O3b O     0.2517   -1.1172
            7   C1b C     2.2207   -1.0103
            8   C1b C    -1.2103    0.0552
            9   N1d N     2.6103   -1.6931 #+
            10  C1c C    -1.2103    0.8414
            11  C1a C     3.6655   -1.7069
            12  C1a C     2.1241   -2.5552
            13  C1a C     3.1621   -2.5828
            14  C1b C    -1.8897    1.2345
            15  O1a O    -0.5276    1.2345
            16  O2a O    -1.8897    2.0207
            17  C2b C    -2.5724    2.4138
            18  C2b C    -3.2517    2.0207
            19  R   R    -3.9276    2.4138
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1


entry: C04518
name: --- - 17alpha,20alpha-Dihydroxypregn-4-en-3-one
formula: C21H32O3
kcf:
ATOM        24
            1   C1y C    19.0729  -18.6321
            2   C1y C    20.3346  -17.9342
            3   C1y C    17.8172  -17.9466
            4   C1x C    19.0542  -20.0400
            5   C1z C    20.2709  -16.5634
            6   C1x C    22.6480  -17.9466
            7   C1z C    16.7139  -18.6383
            8   C1x C    17.8749  -16.5758
            9   C1x C    17.8996  -20.6821
            10  C1z C    21.4626  -15.8719
            11  C1x C    19.0666  -15.8781
            12  C1a C    20.0526  -15.1989
            13  C1x C    22.6543  -16.5697
            14  C2y C    16.7139  -19.9968
            15  C1x C    15.5346  -17.9652
            16  C1a C    16.4237  -17.1316
            17  C1c C    21.4687  -14.5320
            18  O1a O    22.8026  -15.8719
            19  C2x C    15.5346  -20.6821
            20  C1x C    14.3675  -18.6383
            21  C1a C    20.3077  -13.8526
            22  O1a O    22.6357  -13.8650
            23  C5x C    14.3675  -19.9968
            24  O5x O    13.2066  -20.6637
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 #Up
            17   10  18 1 #Down
            18   14  19 2
            19   15  20 1
            20   17  21 1
            21   17  22 1 #Down
            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: C04520
formula: C6H16O18P4
name:
--- 
- 1D-myo-Inositol 3,4,5,6-tetrakisphosphate
- D-myo-Inositol 3,4,5,6-tetrakisphosphate
- Inositol 3,4,5,6-tetrakisphosphate

kcf:
ATOM        28
            1   P1b P     0.9690    1.2345
            2   O2b O     0.9690    0.4862
            3   O1c O     1.7207    1.2345
            4   O1c O     0.9690    1.9862
            5   O3b O     0.2172    1.2345
            6   C1y C     0.1138    0.2759
            7   C1y C     0.1138   -0.4828
            8   C1y C    -0.5448    0.6517
            9   C1y C    -0.5448   -0.8655
            10  O2b O     0.7621   -0.8552
            11  C1y C    -1.1931    0.2759
            12  O2b O    -0.5448    1.3966
            13  C1y C    -1.1931   -0.4828
            14  O2b O    -0.5483   -1.6103
            15  P1b P     1.5103   -0.8552
            16  O1a O    -1.8448    0.6517
            17  P1b P    -0.5448    2.1483
            18  O1a O    -1.8448   -0.8552
            19  P1b P    -0.5483   -2.3621
            20  O1c O     2.2621   -0.8552
            21  O1c O     1.5103   -0.1069
            22  O3b O     1.5103   -1.6069
            23  O1c O     0.2069    2.1483
            24  O1c O    -0.5448    2.8966
            25  O3b O    -1.2931    2.1483
            26  O1c O     0.2034   -2.3621
            27  O1c O    -0.5483   -3.1103
            28  O3b O    -1.2966   -2.3621
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1 #Up
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   15  22 2
            22   17  23 1
            23   17  24 1
            24   17  25 2
            25   19  26 1
            26   19  27 1
            27   19  28 2
            28   11  13 1


entry: C04521
name: --- - 2,7-Anhydro-alpha-N-acetylneuraminic acid
formula: C11H17NO8
kcf:
ATOM        20
            1   C1z C    16.4763  -17.1854
            2   O2x O    17.0242  -15.4435
            3   O2x O    17.5663  -16.5566
            4   C1x C    16.4763  -18.4542
            5   C6a C    15.3037  -16.4702
            6   C1y C    19.5850  -15.4378
            7   C1y C    18.6679  -17.1854
            8   C1y C    17.5663  -19.0945
            9   O6a O    15.2973  -15.2185
            10  O6a O    14.2311  -17.0527
            11  C1c C    19.5850  -14.1105
            12  C1y C    18.6679  -18.4542
            13  O1a O    17.5606  -20.3519
            14  C1b C    20.4791  -13.2280
            15  O1a O    18.3334  -14.1046
            16  N1b N    20.2384  -19.4421
            17  O1a O    21.6902  -13.5567
            18  C5a C    20.2442  -20.6937
            19  C1a C    21.3343  -21.3225
            20  O5a O    19.1598  -21.3282
BOND        21
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            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
            12    8  13 1 #Up
            13   11  14 1
            14   11  15 1
            15   12  16 1 #Down
            16   14  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20    7   6 1 #Up
            21    8  12 1


entry: C04522
formula: C6H5ClO4
name:
--- 
- 2-Chloro-2,5-dihydro-5-oxofuran-2-acetate
- 5-Chloro-2,5-dihydro-2-oxofuran-5-acetate
- 2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate

kcf:
ATOM        11
            1   C1z C    17.9900  -17.2200
            2   O7x O    16.8488  -17.8782
            3   C2x C    17.9900  -15.9037
            4   C1b C    19.1252  -17.8782
            5   X   Cl   17.9900  -18.7403
            6   C7x C    15.7195  -17.2200
            7   C2x C    15.7195  -15.9037
            8   C6a C    20.2664  -17.2200
            9   O7x O    14.5845  -17.8721
            10  O6a O    21.3955  -17.8782
            11  O6a O    20.3305  -15.9037
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    6   7 1


entry: C04524
formula: C14H10O8
name:
--- 
- 2-Protocatechoylphloroglucinolcarboxylate
- 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate

kcf:
ATOM        22
            1   C8y C     4.5375   -5.6459
            2   C8x C     5.2542   -6.0584
            3   C8y C     5.9718   -5.6476
            4   C8y C     5.9728   -4.8201
            5   C8x C     5.2561   -4.4034
            6   C8x C     4.5385   -4.8184
            7   C8y C     0.9583   -6.0625
            8   C8x C     0.9583   -6.8917
            9   C8y C     1.6787   -7.3084
            10  C8y C     2.3949   -6.8917
            11  C8y C     2.3949   -6.0625
            12  C8x C     1.6787   -5.6500
            13  O7a O     3.1083   -5.6500
            14  C7a C     3.8208   -6.0584
            15  O7a O     3.8226   -6.8875
            16  C6a C     3.1083   -7.3084
            17  O1a O     1.6708   -8.1375
            18  O1a O     0.2399   -5.6497
            19  O1a O     6.6919   -4.4043
            20  O6a O     3.9375   -7.3084
            21  O6a O     3.1042   -8.1375
            22  O1a O     6.6852   -6.0618
BOND        23
            1    10  11 1
            2    11  12 2
            3    12   7 1
            4     6   1 2
            5    11  13 1
            6    13  14 1
            7    14   1 1
            8     1   2 1
            9    14  15 2
            10    2   3 2
            11   10  16 1
            12    3   4 1
            13    9  17 1
            14    4   5 2
            15    7  18 1
            16    5   6 1
            17    7   8 2
            18    4  19 1
            19    8   9 1
            20   16  20 1
            21    9  10 2
            22   16  21 2
            23    3  22 1


entry: C04525
name: --- - Fecosterol - 24-Methylene-5alpha-cholest-8-en-3beta-ol
formula: C28H46O
kcf:
ATOM        29
            1   C1y C    22.5907  -16.8872
            2   C2y C    21.4019  -17.5771
            3   C1z C    22.5970  -15.5135
            4   C1x C    24.9747  -16.8626
            5   C2y C    20.2192  -16.8996
            6   C1x C    21.4535  -19.0556
            7   C1y C    23.7858  -14.8236
            8   C1x C    21.3958  -14.8360
            9   C1a C    22.3437  -14.1027
            10  C1x C    24.9747  -15.5198
            11  C1z C    19.0488  -17.5895
            12  C1x C    20.2070  -15.5259
            13  C1x C    20.2315  -19.6223
            14  C1c C    23.7920  -13.4868
            15  C1y C    19.0488  -18.9384
            16  C1x C    17.8723  -16.9180
            17  C1a C    18.7878  -16.2174
            18  C1b C    24.9563  -12.8216
            19  C1a C    22.6340  -12.8155
            20  C1x C    17.8723  -19.6285
            21  C1x C    16.7142  -17.5895
            22  C1b C    26.1144  -13.4931
            23  C1y C    16.7142  -18.9384
            24  O1a O    15.5500  -19.6039
            25  C2c C    27.3224  -12.8100
            26  C1c C    28.5349  -13.5100
            27  C1a C    29.7473  -12.8100
            28  C1a C    28.5349  -14.9098
            29  C2a C    27.3287  -11.4103
BOND        32
            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
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   23  24 1 #Up
            24    7  10 1
            25    8  12 1
            26   13  15 1
            27   21  23 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 1
            32   25  29 2


entry: C04526
name: --- - 3'-Deoxydihydrostreptomycin 3''-phosphate
formula: C21H42N7O14P
kcf:
ATOM        43
            1   C1y C    37.8019  -21.3263
            2   C1y C    38.2102  -20.0772
            3   C1y C    36.4923  -21.3263
            4   O2a O    39.4775  -22.4257
            5   O2a O    39.7419  -18.7197
            6   O2x O    37.1412  -19.3144
            7   C1y C    36.0961  -20.0772
            8   C1b C    35.1892  -22.0532
            9   C1y C    38.3964  -24.4977
            10  C1y C    39.7118  -17.0979
            11  C1a C    34.8527  -19.6687
            12  O1a O    34.0658  -21.3864
            13  C1y C    38.3964  -25.8190
            14  O2x O    37.2491  -23.8432
            15  C1y C    38.5825  -16.4313
            16  C1y C    40.8590  -16.4313
            17  C1y C    37.2491  -26.4858
            18  C1y C    36.1200  -24.4977
            19  C1y C    38.5825  -15.1099
            20  N1b N    36.7568  -17.2480
            21  C1y C    40.8590  -15.1099
            22  O1a O    41.9882  -17.0800
            23  C1y C    36.1200  -25.8190
            24  O2b O    37.2491  -27.7952
            25  C1b C    34.9909  -23.8432
            26  C1y C    39.7118  -14.4551
            27  O1a O    37.6683  -14.3789
            28  C2c C    35.6275  -16.5934
            29  O1a O    41.9882  -14.4492
            30  O1a O    34.9847  -26.4679
            31  O1a O    33.8556  -24.4977
            32  N1b N    39.7058  -13.1458
            33  N1a N    34.4924  -17.2420
            34  N2a N    35.6335  -15.2842
            35  C2c C    38.5767  -12.4971
            36  N2a N    38.5706  -11.1938
            37  N1a N    37.4474  -13.1518
            38  N1b N    39.6007  -26.5121
            39  C1a C    40.8073  -25.8129
            40  P1b P    37.2491  -29.1952
            41  O1c O    38.6491  -29.1952
            42  O1c O    35.8491  -29.1952
            43  O3b O    37.2491  -30.5952
BOND        45
            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
            42   24  40 1
            43   40  41 1
            44   40  42 1
            45   40  43 2


entry: C04527
name: --- - 3,3',4',5,7-Pentahydroxy-8-methoxyflavone
formula: C16H12O8
kcf:
ATOM        24
            1   C8y C    16.1354  -16.8816
            2   C8y C    16.1354  -15.4735
            3   O2x O    17.3644  -17.5856
            4   C8y C    14.9129  -17.5921
            5   C8y C    17.3579  -14.7566
            6   C8y C    14.9129  -14.7758
            7   C8y C    18.5933  -16.8881
            8   C8y C    13.7096  -16.8816
            9   O2a O    14.9129  -18.9809
            10  C8y C    18.5869  -15.4607
            11  O5x O    17.3516  -13.4377
            12  C8x C    13.7096  -15.4735
            13  O1a O    14.9129  -13.4568
            14  C8y C    19.8030  -17.5793
            15  O1a O    12.4999  -17.5728
            16  C1a C    13.7033  -19.6786
            17  O1a O    19.7902  -14.7629
            18  C8x C    19.8030  -18.9746
            19  C8x C    20.9999  -16.8881
            20  C8y C    21.0064  -19.6786
            21  C8x C    22.2095  -17.5793
            22  C8y C    22.2095  -18.9746
            23  O1a O    21.0064  -21.0739
            24  O1a O    23.4194  -19.6658
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 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   14  18 1
            18   14  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   22  24 1
            24    7  10 2
            25    8  12 2
            26   21  22 2


entry: C04529
name: --- - (3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate
formula: C17H30O7
kcf:
ATOM        24
            1   C1c C     6.9997  -12.3376
            2   C1d C     7.7189  -11.9133
            3   C1b C     6.2814  -11.9201
            4   C6a C     6.9893  -13.1230
            5   C1b C     8.4379  -12.3376
            6   C6a C     7.7189  -11.0823
            7   O1a O     8.4379  -11.4922
            8   C1b C     5.5622  -12.3376
            9   O6a O     6.2745  -13.5363
            10  O6a O     7.7120  -13.5329
            11  C1b C     9.1564  -11.9201
            12  O6a O     8.4414  -10.6682
            13  O6a O     6.9997  -10.6682
            14  C1b C     4.8473  -11.9201
            15  C6a C     9.8754  -12.3376
            16  C1b C     4.1247  -12.3376
            17  O6a O     9.8720  -13.1651
            18  O6a O    10.5904  -11.9167
            19  C1b C     3.4098  -11.9201
            20  C1b C     2.6872  -12.3376
            21  C1b C     1.9723  -11.9201
            22  C1b C     1.2531  -12.3376
            23  C1b C     0.5306  -11.9201
            24  C1a C    -0.1844  -12.3376
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    8  14 1
            14   11  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1


entry: C04530
name: --- - 4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol
formula: C29H50O
kcf:
ATOM        30
            1   C1y C    16.1921  -17.4805
            2   C2y C    17.3673  -18.1537
            3   C1z C    15.0293  -18.1660
            4   C1x C    16.1798  -16.1156
            5   C1y C    18.5485  -17.3982
            6   C2x C    17.3490  -19.6288
            7   C1y C    15.0293  -19.5124
            8   C1x C    13.8602  -17.4989
            9   C1a C    14.8396  -16.8020
            10  C1x C    17.3611  -15.4301
            11  C1z C    18.5547  -16.1033
            12  C1x C    20.9171  -17.4437
            13  C1x C    16.2043  -20.1856
            14  C1z C    13.8602  -20.1919
            15  C1x C    12.7097  -18.1660
            16  C1y C    19.7359  -15.4241
            17  C1a C    18.3717  -14.7019
            18  C1x C    20.9171  -16.1095
            19  C1y C    12.7097  -19.5124
            20  C1a C    14.6499  -21.7158
            21  C1a C    13.1135  -21.5995
            22  C1c C    19.7419  -14.0899
            23  O1a O    11.5528  -20.1736
            24  C1b C    20.8988  -13.4287
            25  C1a C    18.5914  -13.4227
            26  C1b C    22.0493  -14.0959
            27  C1b C    22.0493  -15.4301
            28  C1c C    23.6720  -15.3663
            29  C1a C    24.3392  -14.2156
            30  C1a C    24.3392  -16.5870
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 #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   14  20 1
            20   14  21 1
            21   16  22 1
            22   19  23 1 #Up
            23   22  24 1
            24   22  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30    7  13 1
            31   10  11 1
            32   15  19 1
            33   16  18 1


entry: C04534
name: --- - 6-Phospho-beta-D-glucosyl-(1,4)-D-glucose
formula: C12H23O14P
kcf:
ATOM        27
            1   C1y C    20.6358  -16.5163
            2   C1y C    20.6358  -15.1058
            3   O2a O    19.4241  -17.2088
            4   C1y C    21.8476  -17.2279
            5   O2x O    21.8476  -14.4132
            6   C1b C    19.4304  -14.4132
            7   C1y C    18.2187  -17.9140
            8   C1y C    23.0658  -16.5163
            9   O1a O    21.8413  -18.6258
            10  C1y C    23.0658  -15.1058
            11  O1a O    19.4304  -13.0155
            12  O2x O    16.9941  -17.2151
            13  C1y C    18.2187  -19.3245
            14  O1a O    24.2776  -17.2151
            15  O1a O    24.2713  -14.4069
            16  C1y C    15.7887  -17.9140
            17  C1y C    16.9941  -20.0363
            18  O1a O    19.4304  -20.0170
            19  C1y C    15.7887  -19.3245
            20  C1b C    14.5833  -17.2151
            21  O1a O    16.9941  -21.4277
            22  O1a O    14.5769  -20.0106
            23  O2b O    14.5833  -15.8174
            24  P1b P    13.1856  -15.8174
            25  O1c O    11.7879  -15.8174
            26  O1c O    13.1856  -14.4260
            27  O3b O    13.1856  -17.2151
BOND        28
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27    8  10 1
            28   17  19 1


entry: C04535
name: --- - 7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate
formula: C9H12O4
kcf:
ATOM        13
            1   C5a C    15.5635  -17.5418
            2   C1c C    14.3534  -16.8403
            3   C2b C    16.7799  -16.8403
            4   O5a O    15.5635  -19.0149
            5   C1a C    13.1434  -17.5418
            6   C1a C    14.3534  -15.4436
            7   C2b C    17.9900  -17.5418
            8   C2b C    19.2001  -16.8403
            9   C2c C    20.4165  -17.5418
            10  C6a C    21.6266  -16.8403
            11  O1a O    20.4165  -19.0149
            12  O6a O    22.8366  -17.5418
            13  O6a O    21.6266  -15.4436
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2


entry: C04536
formula: C35H34MgN4O4
name:
--- 
- Magnesium protoporphyrin monomethyl ester
- Magnesium-protoporphyrin IX 13-monomethyl ester
- Mg-Protoporphyrin IX 13-monomethyl ester
- Magnesium protoporphyrin IX 13-methyl ester

kcf:
ATOM        44
            1   C8y C    11.8070   -6.6150
            2   C8x C    11.0712   -6.9360
            3   N4y N    11.8629   -5.8129
            4   C8y C    12.5954   -6.9184
            5   C8y C    10.3140   -6.6336
            6   C8y C    12.6443   -5.6265
            7   C8y C    13.0742   -6.3057
            8   C8y C     9.5998   -6.9921
            9   N5x N    10.1871   -5.8344
            10  C8x C    12.9328   -4.9045
            11  N4y N    10.1312   -4.1019
            12  C8y C     9.0254   -6.4565
            13  C8y C     9.3988   -5.7039
            14  C8y C    12.6374   -4.1833
            15  C8y C    10.2333   -3.3026
            16  C8y C     9.3319   -4.2427
            17  C8x C     9.0787   -4.9930
            18  C8y C    12.9998   -3.4544
            19  N5x N    11.8415   -4.0598
            20  C8y C     9.5045   -2.9616
            21  C8x C    10.9622   -2.9126
            22  C8y C     8.9523   -3.5386
            23  C8y C    12.4261   -2.8982
            24  C8y C    11.7117   -3.2716
            25  C2b C     9.4976   -2.1486
            26  C1a C     8.1427   -3.5386
            27  C1a C    12.4192   -2.0850
            28  C2a C    10.1986   -1.7340
            29  C2b C    13.8024   -3.3210
            30  C2a C    14.3438   -3.9785
            31  C1b C    12.5734   -7.7730
            32  C1b C    13.3082   -8.2172
            33  C7a C    13.2866   -9.0712
            34  O7a O    14.0214   -9.5153
            35  O7a O    12.5386   -9.4852
            36  C1b C     9.5673   -7.7878
            37  C1b C     8.8585   -8.1617
            38  C6a C     8.8260   -8.9575
            39  O6a O     8.1172   -9.3272
            40  O6a O     9.4980   -9.3877
            41  C1a C     8.1720   -6.4956
            42  C1a C    13.8488   -6.3431
            43  Z   Mg   10.9726   -4.9580 #2+
            44  C1a C    11.8080   -9.0410
BOND        49
            1    13  17 2
            2    14  18 1
            3    14  19 2
            4    15  20 2
            5    15  21 1
            6    16  22 2
            7    18  23 2
            8    19  24 1
            9    20  25 1
            10   22  26 1
            11   23  27 1
            12    6   7 1
            13   12  13 1
            14   16  17 1
            15   20  22 1
            16   21  24 2
            17   23  24 1
            18   25  28 2
            19   18  29 1
            20   29  30 2
            21    1   2 2
            22    4  31 1
            23    1   3 1
            24   31  32 1
            25    1   4 1
            26   32  33 1
            27    2   5 1
            28   33  34 2
            29    3   6 1
            30   33  35 1
            31    4   7 2
            32    8  36 1
            33    5   8 1
            34   36  37 1
            35    5   9 2
            36   37  38 1
            37    6  10 2
            38   38  39 1
            39    8  12 2
            40   38  40 2
            41    9  13 1
            42   12  41 1
            43   10  14 1
            44    7  42 1
            45   11  15 1
            46   11  43 1
            47    3  43 1
            48   11  16 1
            49   35  44 1


entry: C04537
name: --- - N,N'-Diacetylchitobiosyldiphosphodolichol - Chitobiosyldiphosphodolichol
formula: C26H48N2O17P2(C5H8)n
kcf:
ATOM        52
            1   C1y C    -2.5966   -0.2034
            2   C1y C    -2.5966    0.3586
            3   O2a O    -3.0862   -0.4793
            4   C1y C    -2.1138   -0.4828
            5   O2x O    -2.1138    0.6414
            6   C1b C    -3.0862    0.6414
            7   C1y C    -3.5690   -0.7621
            8   C1y C    -1.6241   -0.2034
            9   O1a O    -2.1172   -1.0448
            10  C1y C    -1.6241    0.3586
            11  O1a O    -3.0897    1.2034
            12  C1y C    -3.5690   -1.3241
            13  O2x O    -4.0517   -0.4828
            14  N1b N    -1.1448   -0.4828
            15  O2b O    -1.1448    0.6448
            16  C1y C    -4.0517   -1.6069
            17  N1b N    -3.0862   -1.6069
            18  C1y C    -4.5414   -0.7621
            19  C5a C    -1.1448   -1.0448
            20  P1b P    -0.5793    0.6448
            21  C1y C    -4.5414   -1.3241
            22  O1a O    -4.0586   -2.2310
            23  C5a C    -3.0897   -2.1690
            24  C1b C    -5.0276   -0.4828
            25  C1a C    -1.5931   -1.6069
            26  O5a O    -0.6655   -1.3241
            27  O2c O    -0.0207    0.6448
            28  O1c O    -0.5793    1.2069
            29  O3b O    -0.5793    0.0828
            30  O1a O    -5.0276   -1.6035
            31  C1a C    -3.5000   -2.7897
            32  O5a O    -2.6034   -2.4483
            33  O1a O    -5.0310    0.0793
            34  P1b P     0.5655    0.6552
            35  O2b O     1.1276    0.6552
            36  O1c O     0.5655    1.2138
            37  O3b O     0.5655    0.0931
            38  C1b C     1.6069    0.9345
            39  C1b C     2.0966    0.6586
            40  C1c C     2.5793    0.9379
            41  C1b C     3.0655    0.6621
            42  C1a C     2.5828    1.5000
            43  C1b C     3.6483    0.9414
            44  C2b C     4.1310    0.6621
            45  C2c C     4.6207    0.9414
            46  C1b C     5.1069    0.6621
            47  C1a C     4.6241    1.5000
            48  C1b C     5.7862    0.9414
            49  C2b C     6.2724    0.6621
            50  C2c C     6.7586    0.9414
            51  C1a C     7.2448    0.6621
            52  C1a C     6.7621    1.5000
BOND        53
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   18  24 1 #Up
            24   19  25 1
            25   19  26 2
            26   20  27 1
            27   20  28 1
            28   20  29 2
            29   21  30 1 #Down
            30   23  31 1
            31   23  32 2
            32   24  33 1
            33   27  34 1
            34   34  35 1
            35   34  36 1
            36   34  37 2
            37   35  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 1
            42   41  43 1
            43   43  44 1
            44   44  45 2
            45   45  46 1
            46   45  47 1
            47   46  48 1
            48   48  49 1
            49   49  50 2
            50   50  51 1
            51   50  52 1
            52    8  10 1
            53   18  21 1


entry: C04540
formula: C12H21N3O8
name:
--- 
- N4-(Acetyl-beta-D-glucosaminyl)asparagine
- N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine
- 1-beta-Aspartyl-N-acetyl-D-glucosaminylamine

kcf:
ATOM        23
            1   C1y C    -0.5207    0.1897
            2   C1y C    -0.5207   -0.5690
            3   O2x O    -1.1793    0.5655
            4   N1b N     0.4103    0.5448
            5   C1y C    -1.1793   -0.9517
            6   N1b N     0.3414   -1.1552
            7   C1y C    -1.8276    0.1897
            8   C5a C     1.0517    0.2172
            9   C1y C    -1.8276   -0.5690
            10  O1a O    -1.1793   -1.7035
            11  C5a C     0.3448   -1.9035
            12  C1b C    -2.4793    0.5655
            13  C1b C     1.6759    0.6034
            14  O5a O     1.0621   -0.5379
            15  O1a O    -2.4793   -0.9414
            16  C1a C    -0.3069   -2.2793
            17  O5a O     0.9966   -2.2759
            18  O1a O    -2.4793    1.3138
            19  C1c C     1.6828    1.3000
            20  C6a C     2.2655    1.7621
            21  N1a N     0.9483    1.6448
            22  O6a O     2.2690    2.5379
            23  O6a O     2.9276    1.4552
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 1
            19   19  20 1
            20   19  21 1 #Down
            21   20  22 1
            22   20  23 2
            23    7   9 1


entry: C04541
name: --- - N5-Dinitrophenyl-L-ornithine methyl ester
formula: C18H20N4O6
kcf:
ATOM        28
            1   N1c N     0.1172   -0.4690
            2   C8y C     0.7655   -0.8448
            3   C8y C     0.1172    0.2828
            4   C1b C    -0.5345   -0.8448
            5   C8x C     0.7655   -1.5931
            6   C8x C     1.4103   -0.4724
            7   C8x C     0.7655    0.6586
            8   C8x C    -0.5310    0.6552
            9   C1b C    -1.1828   -0.4690
            10  C8x C     1.4138   -1.9724
            11  C8x C     2.0621   -0.8414
            12  C8x C     0.7724    1.4069
            13  C8x C    -0.5345    1.4034
            14  C1b C    -1.8310   -0.8448
            15  C8y C     2.0621   -1.5931
            16  C8y C     0.1172    1.7793
            17  C1c C    -2.4828   -0.4690
            18  N2b N     2.7138   -1.9655 #+
            19  N2b N     0.1138    2.5310 #+
            20  C7a C    -2.4828    0.2828
            21  N1a N    -3.1310   -0.8448
            22  O3a O     3.3586   -1.5931
            23  O0  O     2.7172   -2.7207 #-
            24  O3a O    -0.5345    2.9035
            25  O0  O     0.7655    2.9103 #-
            26  O7a O    -1.8310    0.6552
            27  O7a O    -3.1345    0.6552
            28  C1a C    -1.8276    1.4034
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 2
            22   18  23 1
            23   19  24 2
            24   19  25 1
            25   20  26 1
            26   20  27 2
            27   26  28 1
            28   11  15 2
            29   13  16 2


entry: C04542
name: --- - Protein beta-D-galactosyl-L-hydroxylysine
formula: C14H26N3O9R(C2H2NOR)n
kcf:
ATOM        32
            1   C1y C     1.2862   -1.8517
            2   O2x O     2.0035   -1.4345
            3   O7a O     0.5690   -1.4345
            4   C1y C     1.2862   -2.6793
            5   C1y C     2.7207   -1.8517
            6   C7a C     0.5690   -0.6069
            7   C1y C     2.0035   -3.0931
            8   O1a O     0.5690   -3.0931
            9   C1y C     2.7207   -2.6793
            10  C1b C     3.4379   -1.4345
            11  C1c C    -0.1483   -0.1931
            12  O7a O     1.2897   -0.1931
            13  O1a O     2.0035   -3.9241
            14  O1a O     3.4379   -3.0931
            15  O1a O     3.4379   -0.6069
            16  N1b N    -0.8690   -0.6034
            17  C1b C    -0.1483    0.6379
            18  C5a C    -1.9207   -0.1931
            19  C1b C     0.5690    1.0517
            20  C1c C    -1.9207    0.6379
            21  O5a O    -2.6379   -0.6034
            22  C1c C     0.5690    1.8828
            23  N1b N    -2.6379    1.0552
            24  R   R    -1.2034    1.0552
            25  C1b C     1.2897    2.2931
            26  O1a O    -0.1483    2.2966
            27  C5a C    -2.6379    2.1552
            28  N1a N     1.2897    3.1241
            29  C1c C    -1.9172    2.5690
            30  O5a O    -3.3552    2.5724
            31  N1a N    -1.9172    3.4000
            32  R   R    -1.2034    2.1552
BOND        32
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1 #Up
            16   11  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   22  25 1
            25   22  26 1
            26   23  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 2
            30   29  31 1
            31   29  32 1
            32    7   9 1


entry: C04543
name: --- - S-Butyl-DL-homocysteine-[S,R]-sulfoximine - Buthionine sulfoximine
formula: C8H18N2O3S
kcf:
ATOM        14
            1   S4a S     0.4172   -0.4103
            2   C1b C    -0.2310   -0.0345
            3   C1b C     1.0655   -0.0345
            4   N2a N     0.4172    0.4621
            5   O3c O     0.4172   -1.1586
            6   C1b C    -0.8828   -0.4103
            7   C1b C     1.7172   -0.4103
            8   C1c C    -1.5310   -0.0345
            9   C1b C     2.3655   -0.0345
            10  C6a C    -1.5310    0.7138
            11  N1a N    -2.1793   -0.4103
            12  C1a C     3.0172   -0.4103
            13  O6a O    -0.8793    1.0862
            14  O6a O    -2.1828    1.0862
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2


entry: C04544
name: --- - gamma-L-Glutamyl-L-cysteinyl-beta-alanine
formula: C11H19N3O6S
kcf:
ATOM        21
            1   C1c C     1.4138   -0.1690
            2   C5a C     1.6586   -0.8759
            3   N1b N     0.4276   -0.1552
            4   C1b C     1.8345    0.4483
            5   N1b N     1.2207   -1.4862
            6   O5a O     2.3966   -0.8793
            7   C5a C    -0.1793    0.4310
            8   S1a S     1.4034    1.0379
            9   C1b C     0.8517   -2.1379
            10  C1b C    -0.1759    1.1759
            11  O5a O    -0.8276    0.0448
            12  C1b C     0.0897   -2.1414
            13  C1b C    -0.8793    1.4241
            14  C6a C    -0.3655   -2.7517
            15  C1c C    -1.0931    2.1379
            16  O6a O    -1.1621   -2.7655
            17  O6a O     0.0069   -3.3966
            18  C6a C    -1.7897    2.3862
            19  N1a N    -0.5862    2.7552
            20  O6a O    -1.9931    3.1069
            21  O6a O    -2.2586    1.8103
BOND        20
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   15  19 1 #Up
            19   18  20 1
            20   18  21 2


entry: C04545
name: --- - tRNA containing 2'-O-methylguanosine
formula: C16H23N5O11PR(C5H8O6PR)n
kcf:
ATOM        47
            1   N4y N     4.6207   -0.9069
            2   C1y C     2.9793   -2.6586
            3   C8y C     3.2828   -0.9069
            4   C8x C     4.6207   -0.1310
            5   C1y C     2.7517   -3.3793
            6   O2x O     2.3483   -2.2034
            7   C8y C     3.2828   -0.1310
            8   N5x N     2.6103   -1.2966
            9   N5x N     3.9517    0.2586
            10  C1y C     1.9759   -3.3793
            11  O2a O     3.2103   -3.9966
            12  C1y C     1.7379   -2.6483
            13  C8y C     2.6103    0.2517
            14  C8y C     1.9483   -0.9069
            15  O1a O     1.6172   -4.0621
            16  C1a C     3.9759   -3.9966
            17  C1b C     1.2103   -1.8862
            18  N4x N     1.9483   -0.1310
            19  O5x O     2.6103    1.0138
            20  N1a N     1.2828   -1.2862
            21  O2b O     0.3517   -1.8862
            22  P1b P    -1.1759   -1.8759
            23  O2b O    -1.1759   -1.1103
            24  O1c O    -1.1103   -2.5931
            25  O3b O    -1.9379   -1.8759
            26  C1y C    -0.6345   -0.1138
            27  C1y C    -0.8724    0.6138
            28  C1y C     0.1483   -0.1138
            29  O2x O    -0.2552    1.0655
            30  C1b C    -1.2414    1.3897
            31  C1y C     0.3724    0.6034
            32  O1a O     0.6034   -0.7310
            33  O2b O    -2.0103    1.3897
            34  R   R     1.1035    0.8379
            35  P1b P    -3.2793    1.3897
            36  O2b O    -3.2793    2.1552
            37  O1c O    -3.2793    0.6276
            38  O3b O    -4.0483    1.3897
            39  C1y C    -3.2793    2.9207
            40  C1y C    -3.5172    3.6483
            41  C1y C    -2.4966    2.9207
            42  O2x O    -2.9035    4.0931
            43  C1b C    -3.8793    4.3931
            44  C1y C    -2.2724    3.6379
            45  O1a O    -2.0448    2.3034
            46  O1a O    -4.6414    4.3931
            47  R   R    -1.5379    3.8690
BOND        51
            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   11  16 1
            16   12  17 1 #Up
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20   17  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   28  32 1 #Down
            32   30  33 1
            33   31  34 1 #Up
            34   33  35 1
            35   35  36 1
            36   35  37 1
            37   35  38 2
            38   39  36 1 #Down
            39   39  40 1
            40   39  41 1
            41   40  42 1
            42   40  43 1 #Up
            43   41  44 1
            44   41  45 1 #Down
            45   43  46 1
            46   44  47 1 #Up
            47    7   9 1
            48   10  12 1
            49   14  18 1
            50   29  31 1
            51   42  44 1


entry: C04546
name: --- - (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate
formula: C8H14O5
kcf:
ATOM        13
            1   C1c C    18.6397  -18.6321
            2   O7a O    18.6461  -17.2299
            3   C1b C    19.8554  -19.3333
            4   C1a C    17.4304  -19.3333
            5   C7a C    17.4367  -16.5287
            6   C6a C    21.0647  -18.6321
            7   C1b C    16.2210  -17.2299
            8   O7a O    17.4304  -15.1265
            9   O6a O    22.3441  -19.4097
            10  O6a O    21.0582  -17.2362
            11  C1c C    15.0117  -16.5287
            12  C1a C    13.8025  -17.2299
            13  O1a O    15.0117  -15.1265
BOND        12
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12   11  13 1 #Up


entry: C04547
name: --- - 1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene
formula: C16H16O4
kcf:
ATOM        20
            1   C8y C    21.0335  -19.6791
            2   C8y C    22.2502  -18.9710
            3   C8x C    19.8295  -18.9710
            4   O2a O    21.0335  -21.0827
            5   C8x C    22.2502  -17.5676
            6   O1a O    23.4669  -19.6663
            7   C8y C    19.8295  -17.5676
            8   C1a C    22.2502  -21.7780
            9   C8x C    21.0335  -16.8724
            10  C2b C    18.6128  -16.8724
            11  C2b C    17.4025  -17.5676
            12  C8y C    16.1923  -16.8724
            13  C8x C    16.1858  -15.4690
            14  C8x C    14.9820  -17.5676
            15  C8y C    14.9820  -14.7609
            16  C8x C    13.7716  -16.8724
            17  C8y C    13.7653  -15.4690
            18  O2a O    14.9820  -13.3573
            19  O1a O    12.5549  -14.7737
            20  C1a C    16.1923  -12.6620
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20    7   9 2
            21   16  17 2


entry: C04548
name: --- - 1-(4-Hydroxyphenyl)-2-(methylamino)ethanol
formula: C9H13NO2
kcf:
ATOM        12
            1   C8y C    19.1923  -18.2798
            2   C1c C    19.1923  -19.6835
            3   C8x C    20.4093  -17.5779
            4   C8x C    17.9880  -17.5844
            5   C1b C    17.9817  -20.3790
            6   O1a O    20.4093  -20.3790
            7   C8x C    20.4157  -16.1805
            8   C8x C    17.9817  -16.1870
            9   N1b N    16.7711  -19.6835
            10  C8y C    19.1923  -15.4851
            11  C1a C    15.5541  -20.3790
            12  O1a O    19.1923  -14.0814
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12    8  10 2


entry: C04549
formula: C11H18O16P2R2
name:
--- 
- 1-Phosphatidyl-1D-myo-inositol 3-phosphate
- 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)

kcf:
ATOM        31
            1   C1y C    21.9848  -17.3716
            2   C1y C    23.1911  -16.6689
            3   C1y C    21.9848  -18.7886
            4   O2b O    20.7670  -16.6689
            5   C1y C    24.4266  -17.3716
            6   O1a O    23.1911  -15.2695
            7   C1y C    23.1911  -19.5030
            8   O1a O    20.7670  -19.4853
            9   P1b P    19.3674  -16.6689
            10  C1y C    24.4266  -18.7886
            11  O1a O    25.6327  -16.6689
            12  O2b O    23.1911  -20.9023
            13  O2b O    17.9740  -16.6806
            14  O1c O    19.3559  -15.3924
            15  O3b O    19.3617  -18.0742
            16  O1a O    25.6327  -19.4853
            17  C1b C    16.7560  -15.9779
            18  C1c C    16.7560  -14.5785
            19  C1b C    15.5438  -13.8759
            20  O7a O    17.9681  -13.8524
            21  O7a O    15.5438  -12.4763
            22  C7a C    17.9623  -12.4531
            23  C7a C    14.3318  -11.7739
            24  O7a O    16.7560  -11.7739
            25  R   R    19.2445  -11.7971
            26  O7a O    13.1197  -12.4763
            27  R   R    14.3318  -10.3743
            28  P1b P    23.1933  -22.3067
            29  O1c O    24.5933  -22.3067
            30  O1c O    21.7933  -22.3067
            31  O3b O    23.1933  -23.7067
BOND        31
            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   20  22 1
            22   21  23 1
            23   22  24 2
            24   22  25 1
            25   23  26 2
            26   23  27 1
            27    7  10 1
            28   12  28 1
            29   28  29 1
            30   28  30 1
            31   28  31 2


entry: C04551
name: --- - 2-Hydroxy-4-oxobutane-1,2,4-tricarboxylate
formula: C7H8O8
kcf:
ATOM        15
            1   C1d C    18.6295  -17.2241
            2   C1b C    17.4062  -16.5251
            3   C1b C    19.8464  -16.5251
            4   C6a C    18.6295  -18.6351
            5   O1a O    18.6231  -15.8131
            6   C5a C    16.1893  -17.2241
            7   C6a C    21.0634  -17.2241
            8   O6a O    17.4762  -19.4741
            9   O6a O    19.8464  -19.5441
            10  C6a C    14.9725  -16.5251
            11  O5a O    16.1893  -18.5651
            12  O6a O    21.0893  -18.5315
            13  O6a O    22.2803  -16.5185
            14  O6a O    14.9725  -15.1139
            15  O6a O    13.7556  -17.2305
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   10  15 2


entry: C04552
name: --- - 3',4',5-Trihydroxy-3,6,7-trimethoxyflavone
formula: C18H16O8
kcf:
ATOM        26
            1   C8y C    16.7921  -15.4434
            2   C8y C    16.7921  -16.8520
            3   C8y C    18.0088  -14.7327
            4   C8y C    15.5692  -14.7519
            5   O2x O    18.0216  -17.5628
            6   C8x C    15.5692  -17.5693
            7   C8y C    19.2445  -15.4371
            8   O5x O    18.0024  -13.3367
            9   C8y C    14.3654  -15.4434
            10  O1a O    15.5629  -13.3561
            11  C8y C    19.2510  -16.8585
            12  C8y C    14.3654  -16.8520
            13  O2a O    20.4420  -14.7327
            14  O2a O    13.1552  -14.7519
            15  C8y C    20.4548  -17.5565
            16  O2a O    13.1552  -17.5437
            17  C1a C    21.6521  -15.4242
            18  C1a C    11.9514  -15.4434
            19  C8x C    20.4611  -18.9523
            20  C8x C    21.6584  -16.8648
            21  C1a C    11.9514  -16.8457
            22  C8y C    21.6584  -19.6566
            23  C8x C    22.8688  -17.5500
            24  C8y C    22.8688  -18.9458
            25  O1a O    21.6584  -21.0461
            26  O1a O    24.0789  -19.6375
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     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   19  22 2
            22   20  23 1
            23   22  24 1
            24   22  25 1
            25   24  26 1
            26    7  11 2
            27    9  12 2
            28   23  24 2


entry: C04553
name: --- - 3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate - 4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate
formula: C7H6O6
kcf:
ATOM        13
            1   C2y C    18.0050  -17.4293
            2   C1y C    17.9988  -18.7519
            3   C2x C    15.7131  -17.4293
            4   C6a C    18.6449  -16.2649
            5   O7x O    16.8529  -19.4163
            6   C1b C    19.1508  -19.4163
            7   C7x C    15.7131  -18.7519
            8   O6a O    19.9739  -16.2467
            9   O6a O    17.9562  -15.1313
            10  C6a C    20.2968  -18.7519
            11  O7x O    14.5611  -19.4163
            12  O6a O    21.4428  -19.4223
            13  O6a O    20.2908  -17.4993
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    7  11 2
            11   10  12 1
            12   10  13 2
            13    5   7 1


entry: C04554
name: --- - 3alpha,7alpha-Dihydroxy-5beta-cholestanate - 3alpha,7alpha-Dihydroxy-5beta-cholestanoate
formula: C27H46O4
kcf:
ATOM        31
            1   C1y C    18.1649  -17.8991
            2   C1y C    16.8962  -18.6045
            3   C1z C    18.1010  -16.5069
            4   C1x C    20.5045  -17.9116
            5   C1y C    15.6914  -17.9116
            6   C1y C    16.8712  -20.0280
            7   C1y C    19.3059  -15.8141
            8   C1x C    16.8837  -15.8203
            9   C1a C    17.9485  -15.1461
            10  C1x C    20.5107  -16.5194
            11  C1z C    14.5052  -18.6108
            12  C1x C    15.6789  -16.5258
            13  C1x C    15.7039  -20.6709
            14  O1a O    18.0386  -20.7272
            15  C1c C    19.3122  -14.4530
            16  C1y C    14.5052  -19.9842
            17  C1x C    13.3129  -17.9303
            18  C1a C    14.2189  -17.2499
            19  C1b C    20.4920  -13.7789
            20  C1a C    18.1385  -13.7727
            21  C1x C    13.3129  -20.6772
            22  C1x C    12.1392  -18.6108
            23  C1b C    21.6657  -14.4655
            24  C1y C    12.1392  -19.9842
            25  C1b C    21.6657  -15.8203
            26  O1a O    10.9594  -20.6584
            27  C1c C    23.0203  -15.8203
            28  C6a C    23.7008  -14.6466
            29  C1a C    23.7008  -17.0639
            30  O6a O    25.0555  -14.6466
            31  O6a O    23.0203  -13.4667
BOND        34
            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 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31    7  10 1
            32    8  12 1
            33   13  16 1
            34   22  24 1


entry: C04555
name: --- - 3beta-Hydroxyandrost-5-en-17-one 3-sulfate - Dehydroepiandrosterone sulfate
formula: C19H28O5S
kcf:
ATOM        25
            1   C1y C     0.4034    0.2621
            2   C1y C     1.0655   -0.1172
            3   C1z C    -0.2103   -0.1241
            4   C1x C     0.4138    1.0276
            5   C1y C     1.7310    0.2690
            6   C1x C     1.0690   -0.8862
            7   C2y C    -0.2103   -0.8724
            8   C1x C    -0.9138    0.2517
            9   C1a C    -0.3034    0.7172
            10  C1x C     1.0621    1.4172
            11  C1z C     1.7310    1.0379
            12  C1x C     3.0586    0.2655
            13  C2x C     0.4069   -1.2621
            14  C1x C    -0.9138   -1.2655
            15  C1x C    -1.5621   -0.1241
            16  C5x C     2.4000    1.4207
            17  C1a C     1.7069    1.9172
            18  C1x C     3.0621    1.0345
            19  C1y C    -1.5621   -0.8828
            20  O5x O     2.4000    2.1724
            21  O2a O    -2.2138   -1.2552
            22  S4a S    -2.9655   -1.2517
            23  O1d O    -2.9655   -0.5034
            24  O3c O    -3.7172   -1.2517
            25  O3c O    -2.9690   -2.0035
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    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 2
            20   19  21 1 #Up
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   22  25 2
            25    7  13 2
            26   10  11 1
            27   15  19 1
            28   16  18 1


entry: C04556
name: --- - 4-Amino-2-methyl-5-phosphomethylpyrimidine - 4-Amino-5-phosphomethyl-2-methylpyrimidine
formula: C6H10N3O4P
kcf:
ATOM        14
            1   P1b P    -1.9828   -0.4069
            2   O2b O    -1.1517   -0.4069
            3   O1c O    -1.9862    0.4241
            4   O1c O    -2.8103   -0.4034
            5   O3b O    -1.9862   -1.2345
            6   C1b C    -0.3241   -0.4138
            7   C8y C     0.3897   -0.0069
            8   C8y C     1.1035   -0.4241
            9   C8x C     0.3897    0.8241
            10  N5x N     1.8207   -0.0069
            11  N1a N     1.1000   -1.2448
            12  N5x N     1.1035    1.2379
            13  C8y C     1.8207    0.8241
            14  C1a C     2.5241    1.2379
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 2
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   12  13 2


entry: C04558
name: --- - 4-Carboxymethyl-3-methylbut-2-en-1,4-olide - 3-Methylmuconolactone
formula: C7H8O4
kcf:
ATOM        11
            1   C1y C    17.7014  -17.3824
            2   O7x O    18.8270  -16.5653
            3   C2y C    18.1258  -18.7203
            4   C1b C    16.3762  -16.9449
            5   C7x C    19.9656  -17.3824
            6   C2x C    19.5345  -18.7203
            7   C1a C    17.3025  -19.8524
            8   C6a C    16.0866  -15.5748
            9   O7x O    21.2970  -16.9449
            10  O6a O    17.1352  -14.6484
            11  O6a O    14.7616  -15.1439
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10    8  11 2
            11    5   6 1


entry: C04559
name: --- - 4-Carboxymethyl-4-methylbut-2-en-1,4-olide - 4-Methylmuconolactone
formula: C7H8O4
kcf:
ATOM        11
            1   C1z C    -0.0966   -0.2586
            2   O7x O     0.5724    0.2310
            3   C2x C     0.1621   -1.0414
            4   C1b C    -0.8828   -0.0034
            5   C1a C    -0.6793   -0.8414
            6   C7x C     1.2414   -0.2586
            7   C2x C     0.9862   -1.0414
            8   C6a C    -1.0552    0.8034
            9   O7x O     2.0276   -0.0034
            10  O6a O    -0.4414    1.3552
            11  O6a O    -1.8379    1.0586
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    6   7 1


entry: C04561
name: --- - Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate
formula: C12H16O3
kcf:
ATOM        15
            1   C8y C    15.6124  -17.1948
            2   C1b C    16.8181  -16.4959
            3   C8x C    15.6124  -18.6058
            4   C8x C    14.3876  -16.4959
            5   O7a O    18.0301  -17.1948
            6   C8x C    14.3876  -19.3176
            7   C8x C    13.1819  -17.1948
            8   C7a C    19.2358  -16.4894
            9   C8x C    13.1819  -18.6058
            10  C1c C    20.4413  -17.1885
            11  O7a O    19.2358  -15.0977
            12  C1c C    21.6470  -16.4894
            13  C1a C    20.4413  -18.5865
            14  C1a C    22.8591  -17.1885
            15  O1a O    21.6470  -15.0977
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1 #Up
            13   12  14 1
            14   12  15 1 #Up
            15    7   9 1


entry: C04562
name: --- - Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate
formula: C12H16O3
kcf:
ATOM        15
            1   C8y C    15.6124  -17.1948
            2   C1b C    16.8181  -16.4959
            3   C8x C    15.6124  -18.6058
            4   C8x C    14.3876  -16.4959
            5   O7a O    18.0301  -17.1948
            6   C8x C    14.3876  -19.3176
            7   C8x C    13.1819  -17.1948
            8   C7a C    19.2358  -16.4894
            9   C8x C    13.1819  -18.6058
            10  C1c C    20.4413  -17.1885
            11  O7a O    19.2358  -15.0977
            12  C1c C    21.6470  -16.4894
            13  C1a C    20.4413  -18.5865
            14  C1a C    22.8591  -17.1885
            15  O1a O    21.6470  -15.0977
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1 #Down
            13   12  14 1
            14   12  15 1 #Up
            15    7   9 1


entry: C04563
formula: C6H17O21P5
name:
--- 
- D-myo-Inositol 1,2,4,5,6-pentakisphosphate
- 1D-myo-Inositol 1,2,4,5,6-pentakisphosphate
- myo-Inositol 1,2,4,5,6-pentakisphosphate
- Inositol 1,2,4,5,6-pentakisphosphate

kcf:
ATOM        32
            1   O1c O     7.0008   -9.9791
            2   P1b P     7.8229   -9.9757
            3   O1c O     8.6429   -9.9757
            4   O2b O     7.8229   -9.1550
            5   O3b O     7.8229  -10.7964
            6   P1b P     9.3430   -5.8231
            7   O2b O     9.3396   -6.6414
            8   O1c O     8.5238   -5.8265
            9   O1c O     9.3396   -4.9998
            10  O3b O    10.1663   -5.8231
            11  O1a O     9.3396   -9.9253
            12  P1b P    10.9013   -6.6327
            13  O2b O    10.8979   -7.4511
            14  O1c O    10.0822   -6.6361
            15  O1c O    10.8979   -5.8094
            16  O3b O    11.7246   -6.6327
            17  C1y C    10.0565   -7.8614
            18  C1y C    10.0565   -8.6866
            19  C1y C     9.3396   -7.4598
            20  C1y C     9.3396   -9.1069
            21  O2b O    10.7665   -9.1000
            22  C1y C     8.6371   -7.8614
            23  C1y C     8.6371   -8.6866
            24  P1b P    11.5863   -9.0966
            25  O2b O     7.9221   -7.4515
            26  O1c O    12.4048   -9.0966
            27  O1c O    11.5863   -8.2782
            28  O3b O    11.5863   -9.9198
            29  P1b P     7.1038   -7.4446
            30  O1c O     6.2805   -7.4446
            31  O1c O     7.1072   -6.6213
            32  O3b O     7.1003   -8.2629
BOND        32
            1     2   5 2
            2     6   7 1
            3     6   8 1
            4     6   9 1
            5     6  10 2
            6     1   2 1
            7     2   3 1
            8     2   4 1
            9    12  13 1
            10   12  14 1
            11   12  15 1
            12   12  16 2
            13   17  13 1 #Up
            14   17  18 1
            15   17  19 1
            16   18  20 1
            17   18  21 1 #Down
            18   19  22 1
            19   19   7 1 #Down
            20   20  23 1
            21   20  11 1 #Up
            22   21  24 1
            23   22  25 1 #Up
            24   23   4 1 #Up
            25   24  26 1
            26   24  27 1
            27   24  28 2
            28   25  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32   22  23 1


entry: C04572
name: --- - S-(N-Hydroxy-N-methylcarbamoyl)glutathione
formula: C12H20N4O8S
kcf:
ATOM        25
            1   C1c C    18.9922  -15.2640
            2   N1b N    17.8305  -14.6002
            3   C1b C    19.0107  -16.8499
            4   C5a C    20.1478  -14.6002
            5   C5a C    16.6750  -15.2640
            6   S2a S    17.7322  -17.5752
            7   N1b N    21.5308  -15.5776
            8   O5a O    20.1478  -13.2603
            9   C1b C    15.5194  -14.6002
            10  O5a O    16.6750  -16.6041
            11  C5a C    17.7138  -18.9151
            12  C1b C    22.8338  -14.4282
            13  C1b C    14.3577  -15.2640
            14  N1c N    16.5459  -19.6158
            15  O5a O    18.8631  -19.5912
            16  C6a C    23.9894  -15.0920
            17  C1c C    13.2021  -14.6002
            18  C1a C    15.3966  -18.9274
            19  O1b O    16.5276  -21.2999
            20  O6a O    23.9894  -16.4319
            21  O6a O    25.1510  -14.4220
            22  C6a C    12.0405  -15.2640
            23  N1a N    13.2021  -13.2603
            24  O6a O    10.8849  -14.5942
            25  O6a O    12.0467  -16.6041
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1 #Up
            22   17  23 1
            23   22  24 1
            24   22  25 2


entry: C04573
name: --- - UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate - UDP-N-acetyl-D-glucosaminouronate
formula: C17H25N3O18P2
kcf:
ATOM        40
            1   C1y C     3.2517   -0.5000
            2   N4y N     3.8379    0.7207
            3   O2x O     2.6345   -0.0517
            4   C1y C     3.0276   -1.2000
            5   C8y C     3.1897    1.1069
            6   C8x C     4.4966    1.1069
            7   C1y C     2.0379   -0.4828
            8   C1y C     2.2793   -1.2000
            9   O1a O     3.4724   -1.8069
            10  N4x N     3.1897    1.8655
            11  O5x O     2.5379    0.7345
            12  C8x C     4.4966    1.8655
            13  C1b C     1.3207   -0.2552
            14  O1a O     1.8414   -1.8103
            15  C8y C     3.8379    2.2414
            16  O2b O     1.1621    0.4759
            17  O5x O     3.8379    2.9897
            18  P1b P     0.4103    0.4793
            19  O2c O    -0.3379    0.4793
            20  O1c O     0.4103    1.2276
            21  O3b O     0.4103   -0.2724
            22  P1b P    -1.0897    0.4793
            23  O2b O    -1.8414    0.4828
            24  O1c O    -1.0897    1.2276
            25  O3b O    -1.0897   -0.2724
            26  C1y C    -2.4931    0.1069
            27  C1y C    -2.4931   -0.6414
            28  O2x O    -3.1483    0.4828
            29  C1y C    -3.1483   -1.0207
            30  N1b N    -1.4724   -1.0621
            31  C1y C    -3.7966    0.1069
            32  C1y C    -3.7966   -0.6414
            33  O1a O    -3.1483   -1.7690
            34  C5a C    -1.4724   -1.8103
            35  C6a C    -4.4103    0.5448
            36  O1a O    -4.4414   -1.0207
            37  C1a C    -2.1276   -2.1828
            38  O5a O    -0.8241   -2.1862
            39  O6a O    -4.4103    1.2966
            40  O6a O    -5.0552    0.1621
BOND        42
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   35  40 2
            40    7   8 1
            41   12  15 1
            42   31  32 1


entry: C04574
name: --- - di-trans,poly-cis-Undecaprenyl diphosphate
formula: C55H92O7P2
kcf:
ATOM        64
            1   C1a C    29.9574   -3.1851
            2   C2c C    29.2228   -2.7750
            3   C2b C    28.4916   -3.1851
            4   C1a C    29.2228   -1.9507
            5   C1b C    27.7505   -2.7709
            6   C1b C    27.0186   -3.1810
            7   C2c C    26.2883   -2.7709
            8   C2b C    25.5528   -3.1810
            9   C1a C    26.2883   -1.9466
            10  C1b C    24.8189   -2.7657
            11  C1b C    24.0870   -3.1799
            12  C2c C    23.3566   -2.7657
            13  C2b C    22.6212   -3.1799
            14  C1a C    23.3566   -1.9456
            15  C1b C    21.8832   -2.7647
            16  C1b C    21.1581   -3.1814
            17  C2c C    20.4311   -2.7730
            18  C1a C    20.4311   -1.9480
            19  C1b C    19.6959   -4.0056
            20  C2b C    19.6959   -3.1814
            21  C1b C    19.0842   -4.4003
            22  C2c C    18.3531   -3.9920
            23  C1a C    18.3531   -3.1670
            24  C1b C    17.6219   -5.2245
            25  C2b C    17.6219   -4.4003
            26  C1b C    17.0102   -5.6235
            27  C2c C    16.2791   -5.2110
            28  C1a C    16.2791   -4.3860
            29  C1b C    15.5481   -6.4477
            30  C2b C    15.5481   -5.6235
            31  C1b C    14.9322   -6.8466
            32  C2c C    14.2052   -6.4342
            33  C1a C    14.2052   -5.6134
            34  C1b C    13.4699   -7.6667
            35  C2b C    13.4699   -6.8466
            36  C1b C    12.8541   -8.0657
            37  C2c C    12.1270   -7.6531
            38  C1a C    12.1270   -6.8323
            39  C1b C    11.4002   -8.8899
            40  C2b C    11.4002   -8.0657
            41  C1b C    10.7843   -9.2888
            42  C2c C    10.0573   -8.8763
            43  C1a C    10.0573   -8.0513
            44  C1b C     9.3220  -10.1130
            45  C2b C     9.3220   -9.2888
            46  C1b C     8.7062  -10.5078
            47  C2c C     7.9792  -10.0995
            48  C1a C     7.9792   -9.2745
            49  C1b C     7.2440  -11.3320
            50  C2b C     7.2440  -10.5078
            51  C1b C     6.6364  -11.7310
            52  C2c C     5.9053  -11.3185
            53  C1a C     5.9053  -10.4977
            54  C1b C     5.1742  -12.5511
            55  C2b C     5.1742  -11.7310
            56  O2b O     4.4542  -13.0334
            57  P1b P     3.5896  -13.0361
            58  O2c O     2.7291  -13.0361
            59  O1c O     3.5896  -12.1667
            60  O3b O     3.5896  -13.8971
            61  P1b P     1.8609  -13.0361
            62  O1c O     0.9970  -13.0361
            63  O1c O     1.8609  -12.1667
            64  O3b O     1.8609  -13.8971
BOND        63
            1    15  16 1
            2     5   6 1
            3    17  18 1
            4     6   7 1
            5    32  31 1
            6    34  35 1
            7    35  32 2
            8    34  36 1
            9     7   8 2
            10   37  38 1
            11    7   9 1
            12    8  10 1
            13   17  16 1
            14   19  20 1
            15   37  36 1
            16   39  40 1
            17   40  37 2
            18   39  41 1
            19   20  17 2
            20   42  43 1
            21   19  21 1
            22    3   5 1
            23   22  23 1
            24   42  41 1
            25   44  45 1
            26   45  42 2
            27   44  46 1
            28   47  48 1
            29    1   2 1
            30    2   3 2
            31   22  21 1
            32   24  25 1
            33   47  46 1
            34   49  50 1
            35   50  47 2
            36   49  51 1
            37   25  22 2
            38   52  53 1
            39   24  26 1
            40   10  11 1
            41   27  28 1
            42   11  12 1
            43   52  51 1
            44   54  55 1
            45   55  52 2
            46   54  56 1
            47   12  13 2
            48   12  14 1
            49   13  15 1
            50   27  26 1
            51   29  30 1
            52   30  27 2
            53   29  31 1
            54    2   4 1
            55   32  33 1
            56   56  57 1
            57   57  58 1
            58   57  59 1
            59   57  60 2
            60   58  61 1
            61   61  62 1
            62   61  63 1
            63   61  64 2


entry: C04575
name: --- - (4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate - 2,3-Diketo-L-gulonate
formula: C6H8O7
kcf:
ATOM        13
            1   C5a C    18.6433  -16.8613
            2   C1c C    17.4333  -17.5626
            3   C5a C    19.8533  -17.5626
            4   O5a O    18.6433  -15.4646
            5   C1c C    16.2170  -16.8613
            6   O1a O    17.4333  -18.9656
            7   C6a C    21.0696  -16.8613
            8   O5a O    19.8533  -18.9656
            9   C1b C    15.0070  -17.5626
            10  O1a O    16.2170  -15.4646
            11  O6a O    22.2795  -17.5692
            12  O6a O    21.0632  -15.4646
            13  O1a O    13.7970  -16.8613
BOND        12
            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     3   8 2
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    7  12 2
            12    9  13 1


entry: C04576
name: --- - 1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose - Pentagalloyl-beta-D-glucose
formula: C41H32O26
kcf:
ATOM        67
            1   C1y C     0.2862    0.5552
            2   C1y C     0.9414    0.9345
            3   C1y C    -0.3621    0.9345
            4   O7a O     0.2828   -0.1966
            5   C1y C     0.9414    1.6828
            6   O7a O     1.5931    0.5586
            7   C1y C    -0.3621    1.6828
            8   O7a O    -1.3793    0.3586
            9   C7a C    -0.2690   -0.5966
            10  O2x O     0.2862    2.0552
            11  O7a O     1.5966    2.0552
            12  C7a C     1.5931   -0.1931
            13  C1b C    -1.0035    2.0552
            14  C7a C    -1.3793   -0.4793
            15  C8y C    -0.2862   -1.3103
            16  O7a O    -1.0172   -0.2034
            17  C7a C     2.2448    2.4310
            18  C8y C     2.2414   -0.5690
            19  O7a O     0.9448   -0.5690
            20  O7a O    -1.5828    1.5724
            21  C8y C    -2.0276   -0.8552
            22  O7a O    -0.7517   -0.8690
            23  C8x C    -0.9345   -1.7000
            24  C8x C     0.3724   -1.6724
            25  C8y C     2.8931    2.0517
            26  O7a O     2.2483    3.1793
            27  C8x C     2.2414   -1.3276
            28  C8x C     2.8897   -0.1931
            29  C7a C    -2.2310    1.9483
            30  C8x C    -2.0276   -1.6138
            31  C8x C    -2.6793   -0.4793
            32  C8y C    -0.9276   -2.4552
            33  C8y C     0.3897   -2.4310
            34  C8x C     2.8931    1.2931
            35  C8x C     3.5517    2.4276
            36  C8y C     2.8897   -1.7103
            37  C8y C     3.5483   -0.5690
            38  C8y C    -2.8793    1.5724
            39  O7a O    -2.2310    2.7000
            40  C8y C    -2.6793   -1.9966
            41  C8y C    -3.3379   -0.8552
            42  C8y C    -0.2621   -2.8207
            43  O1a O    -1.5724   -2.8414
            44  O1a O     1.0448   -2.7931
            45  C8y C     3.5517    0.9103
            46  C8y C     4.2000    2.0517
            47  C8y C     3.5483   -1.3276
            48  O1a O     2.8897   -2.4586
            49  O1a O     4.1966   -0.1897
            50  C8x C    -2.8793    0.8172
            51  C8x C    -3.5276    1.9483
            52  C8y C    -3.3379   -1.6138
            53  O1a O    -2.6759   -2.7483
            54  O1a O    -3.9862   -0.4793
            55  O1a O    -0.2759   -3.6931
            56  C8y C     4.1862    1.3172
            57  O1a O     3.5517    0.1621
            58  O1a O     4.8483    2.4276
            59  O1a O     4.2000   -1.7000
            60  C8y C    -3.5276    0.4310
            61  C8y C    -4.1862    1.5724
            62  O1a O    -3.9862   -1.9862
            63  O1a O     4.8517    0.9241
            64  C8y C    -4.1862    0.8172
            65  O1a O    -3.5276   -0.3172
            66  O1a O    -4.8345    1.9517
            67  O1a O    -4.8379    0.4414
BOND        72
            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    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   15  24 2
            24   17  25 1
            25   17  26 2
            26   18  27 1
            27   18  28 2
            28   20  29 1
            29   21  30 1
            30   21  31 2
            31   23  32 2
            32   24  33 1
            33   25  34 2
            34   25  35 1
            35   27  36 2
            36   28  37 1
            37   29  38 1
            38   29  39 2
            39   30  40 2
            40   31  41 1
            41   32  42 1
            42   32  43 1
            43   33  44 1
            44   34  45 1
            45   35  46 2
            46   36  47 1
            47   36  48 1
            48   37  49 1
            49   38  50 1
            50   38  51 2
            51   40  52 1
            52   40  53 1
            53   41  54 1
            54   42  55 1
            55   45  56 2
            56   45  57 1
            57   46  58 1
            58   47  59 1
            59   50  60 2
            60   51  61 1
            61   52  62 1
            62   56  63 1
            63   60  64 1
            64   60  65 1
            65   61  66 1
            66   64  67 1
            67    7  10 1
            68   33  42 2
            69   37  47 2
            70   41  52 2
            71   46  56 1
            72   61  64 2


entry: C04577
formula: C20H30O3
name:
--- 
- 15-OxoETE
- (5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid
- 15-Oxo-5,8,11-cis-13-trans-eicosatetraenoate
- 15-Oxo-5,8,11-cis-13-trans-icosatetraenoate

kcf:
ATOM        23
            1   C2b C    27.7677  -20.8456
            2   C2b C    26.4865  -20.8513
            3   C1b C    28.8659  -21.4891
            4   C1b C    25.3765  -21.5070
            5   C1b C    29.9702  -20.8456
            6   C2b C    24.2605  -20.8633
            7   C1b C    31.0743  -21.4891
            8   C2b C    22.9910  -20.8693
            9   C6a C    32.1786  -20.8456
            10  C1b C    21.8927  -23.0244
            11  O6a O    33.2885  -21.4833
            12  O6a O    32.1786  -19.5702
            13  C2b C    22.9083  -25.2209
            14  C2b C    24.1897  -25.2149
            15  C2b C    25.2879  -24.5654
            16  C2b C    26.3978  -25.1973
            17  C5a C    27.6616  -25.1913
            18  C1b C    28.7539  -24.5478
            19  C1b C    29.8461  -25.1795
            20  C1b C    30.9386  -24.5417
            21  C1b C    32.0367  -25.1736
            22  C1a C    33.1291  -24.5300
            23  O5a O    28.3069  -26.8102
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            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   17  23 2


entry: C04578
name: --- - 16-Methoxy-2,3-dihydro-3-hydroxytabersonine
formula: C22H28N2O4
kcf:
ATOM        28
            1   C1z C     8.8849   -7.1585
            2   C1y C     9.5630   -6.7583
            3   C1y C     8.8849   -7.9587
            4   C8y C     7.5003   -7.1585
            5   C1x C     8.3082   -6.5096
            6   C1z C    10.2764   -7.1551
            7   N1y N     9.5665   -5.9932
            8   C1z C     9.5845   -8.3624
            9   N1x N     8.1930   -8.3624
            10  C8y C     7.5003   -7.9587
            11  C8x C     6.8083   -6.7652
            12  C1x C     8.7434   -5.8522
            13  C1x C    10.2799   -7.9622
            14  C2x C    10.9719   -6.7480
            15  C1b C    10.9512   -7.5483
            16  C1x C    10.2695   -5.5372
            17  C7a C     9.9667   -9.0405
            18  O1a O     8.9857   -9.3779
            19  C8x C     6.8083   -8.3658
            20  C8x C     6.1267   -7.1585
            21  C2x C    10.9753   -5.9374
            22  C1a C    11.6362   -7.1516
            23  O7a O    10.7600   -9.0440
            24  O7a O     9.5699   -9.7186
            25  C8y C     6.1267   -7.9587
            26  C1a C    11.1533   -9.7290
            27  O2a O     5.4375   -8.3478
            28  C1a C     4.7559   -7.9553
BOND        32
            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     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1
            17    8  18 1 #Up
            18   10  19 1
            19   11  20 2
            20   14  21 2
            21   15  22 1
            22   17  23 1
            23   17  24 2
            24   19  25 2
            25   23  26 1
            26   25  27 1
            27   27  28 1
            28    7  12 1
            29    8  13 1
            30    9  10 1
            31   16  21 1
            32   20  25 1


entry: C04579
formula: C6H17O21P5
name:
--- 
- Inositol 1,2,3,4,5-pentakisphosphate
- myo-Inositol 1,2,3,4,5-pentakisphosphate
- 1L-myo-Inositol 1,2,3,4,5-pentakisphosphate
- L-myo-Inositol 1,2,3,4,5-pentakisphosphate
- 1D-myo-Inositol 1,2,3,4,5-pentakisphosphate
- D-myo-Inositol 1,2,3,4,5-pentakisphosphate

kcf:
ATOM        32
            1   O1c O    11.6200  -10.0100
            2   P1b P    13.0200  -10.0100
            3   O3b O    14.4200  -10.0100
            4   O2b O    13.0200  -11.4100
            5   O1c O    13.0200   -8.6100
            6   P1b P    15.6100  -17.0100
            7   O2b O    15.6100  -15.6800
            8   O1c O    14.2100  -17.0100
            9   O1c O    15.6100  -18.4100
            10  O3b O    16.9400  -17.0100
            11  O1a O    15.6100  -10.0800
            12  P1b P    18.2000  -15.6800
            13  O2b O    18.2000  -14.2800
            14  O3b O    16.8000  -15.6800
            15  O1c O    18.2000  -17.0800
            16  O1c O    19.6000  -15.6800
            17  C1y C    16.8000  -13.5800
            18  C1y C    16.8000  -12.1800
            19  C1y C    15.6100  -14.2800
            20  C1y C    15.6100  -11.4800
            21  O2b O    17.9900  -11.4800
            22  C1y C    14.4200  -13.5800
            23  C1y C    14.4200  -12.1800
            24  P1b P    19.3900  -11.4800
            25  O2b O    13.1600  -14.2800
            26  O1c O    20.7900  -11.4800
            27  O1c O    19.3900  -12.8800
            28  O3b O    19.3900  -10.0800
            29  P1b P    11.8300  -14.2800
            30  O1c O    10.4300  -14.2800
            31  O1c O    11.8300  -15.6800
            32  O3b O    11.7600  -12.8800
BOND        32
            1     2   5 1
            2     6   7 1
            3     6   8 1
            4     6   9 1
            5     6  10 2
            6     1   2 1
            7     2   3 2
            8     2   4 1
            9    12  13 1
            10   12  14 2
            11   12  15 1
            12   12  16 1
            13   17  13 1 #Down
            14   17  18 1
            15   17  19 1
            16   18  20 1
            17   18  21 1 #Up
            18   19  22 1
            19   19   7 1 #Up
            20   20  23 1
            21   20  11 1 #Down
            22   21  24 1
            23   22  25 1 #Up
            24   23   4 1 #Up
            25   24  26 1
            26   24  27 1
            27   24  28 2
            28   25  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32   22  23 1


entry: C04580
name: --- - 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid
formula: C11H17NO8
kcf:
ATOM        20
            1   C1y C     0.0966    0.0724
            2   C1y C     0.0966   -0.6862
            3   O2x O    -0.5621    0.4483
            4   C1c C     0.8586    0.9690
            5   C1y C    -0.5621   -1.0690
            6   N1b N     0.8897   -1.4310
            7   C2y C    -1.2138    0.0724
            8   C1c C     0.8586    1.7241
            9   O1a O     0.1069    0.9724
            10  C2x C    -1.2138   -0.6862
            11  O1a O    -0.5655   -1.8207
            12  C5a C     0.8828   -2.2379
            13  C6a C    -1.5586    0.7379
            14  C1b C     1.3897    2.2517
            15  O1a O     0.1069    1.7241
            16  C1a C     1.5345   -2.6138
            17  O5a O     0.2345   -2.6138
            18  O6a O    -1.1655    1.3759
            19  O6a O    -2.3345    0.7517
            20  O1a O     2.1138    2.0586
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20    7  10 2


entry: C04581
name: --- - 3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone
formula: C17H14O8
kcf:
ATOM        25
            1   C8y C    16.7590  -15.4687
            2   C8y C    16.7590  -16.8772
            3   C8y C    17.9755  -14.7516
            4   C8y C    15.5361  -14.7707
            5   O2x O    17.9883  -17.5815
            6   C8x C    15.5361  -17.5880
            7   C8y C    19.2047  -15.4559
            8   O5x O    17.9690  -13.3622
            9   C8y C    14.3260  -15.4687
            10  O1a O    15.5296  -13.3813
            11  C8y C    19.1475  -16.8837
            12  C8y C    14.3260  -16.8772
            13  O2a O    20.4084  -14.7579
            14  O1a O    13.1223  -14.7707
            15  C8y C    20.4213  -17.5752
            16  O2a O    13.1223  -17.5687
            17  C1a C    21.6187  -15.4494
            18  C8x C    20.4278  -18.9709
            19  C8x C    21.6250  -16.8837
            20  C1a C    11.9185  -16.8644
            21  C8y C    21.6250  -19.6752
            22  C8x C    22.8288  -17.5752
            23  C8y C    22.8351  -18.9709
            24  O1a O    21.6250  -21.0710
            25  O1a O    24.0451  -19.6624
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   18  21 2
            21   19  22 1
            22   21  23 1
            23   21  24 1
            24   23  25 1
            25    7  11 2
            26    9  12 2
            27   22  23 2


entry: C04582
name: --- - S-Methyl-5-thio-D-ribulose 1-phosphate
formula: C6H13O7PS
kcf:
ATOM        15
            1   C1c C    15.9407  -17.7721
            2   C5a C    15.9407  -16.7404
            3   C1c C    15.9407  -19.1979
            4   O1a O    17.3665  -17.7721
            5   C1b C    15.9407  -15.3077
            6   O5a O    17.3665  -16.7404
            7   C1b C    15.9407  -20.6305
            8   O1a O    17.3665  -19.1979
            9   O2b O    17.1759  -14.5916
            10  S2a S    17.1759  -21.3466
            11  P1b P    18.6019  -14.5916
            12  C1a C    18.4180  -20.6305
            13  O1c O    20.0279  -14.5916
            14  O1c O    18.6019  -13.1656
            15  O3b O    18.5954  -16.0240
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     3   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   11  15 2


entry: C04583
name: --- - 6-Hydroxyl-1,6-dihydropurine ribonucleoside
formula: C10H14N4O5
kcf:
ATOM        19
            1   N4y N     1.6276    0.5276
            2   C8y C     0.3172    0.5276
            3   C1y C     0.7552   -0.8483
            4   C8x C     1.6276    1.2862
            5   C8y C     0.3172    1.2862
            6   N2x N    -0.3414    0.1448
            7   O2x O     0.1448   -0.4138
            8   C1y C     0.5241   -1.5690
            9   N5x N     0.9724    1.6690
            10  C1y C    -0.3414    1.6621
            11  C2x C    -0.9931    0.5276
            12  C1y C    -0.4552   -0.8483
            13  C1y C    -0.2276   -1.5690
            14  O1a O     0.9655   -2.1724
            15  N1x N    -0.9931    1.2862
            16  O1a O    -0.3448    2.4103
            17  C1b C    -1.1690   -0.6138
            18  O1a O    -0.6724   -2.1724
            19  O1a O    -1.7276   -1.1138
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1


entry: C04584
name: --- - 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate
formula: C7H5NO3
kcf:
ATOM        11
            1   C2y C    18.5659  -16.8471
            2   C2y C    17.3608  -17.5459
            3   C6a C    18.5659  -15.4498
            4   C2x C    19.7902  -17.5459
            5   C5x C    17.3608  -18.9497
            6   N2a N    16.1557  -16.8471
            7   O6a O    19.7710  -14.7575
            8   O6a O    17.3545  -14.7639
            9   C2x C    19.7902  -18.9497
            10  C2x C    18.5659  -19.6676
            11  O5x O    16.1493  -19.6420
BOND        11
            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    9  10 2


entry: C04586
name: --- - Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate
formula: C9H16O5
kcf:
ATOM        14
            1   C1c C    18.5973  -16.8661
            2   C1c C    17.3879  -17.5674
            3   C7a C    19.8134  -17.5674
            4   C1a C    18.5973  -15.4701
            5   C7a C    16.1784  -16.8661
            6   O1a O    17.3879  -18.9699
            7   O7a O    19.8068  -18.9699
            8   O7a O    21.0227  -16.8661
            9   O7a O    16.1784  -15.4701
            10  O7a O    14.9688  -17.5739
            11  C1b C    21.0164  -19.6712
            12  C1b C    17.3943  -14.7753
            13  C1a C    21.0099  -21.0737
            14  C1a C    17.3308  -13.3727
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 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1


entry: C04587
name: --- - Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate
formula: C9H16O5
kcf:
ATOM        14
            1   C1c C    18.5973  -16.8661
            2   C1c C    17.3879  -17.5674
            3   C7a C    19.8134  -17.5674
            4   C1a C    18.5973  -15.4701
            5   C7a C    16.1784  -16.8661
            6   O1a O    17.3879  -18.9699
            7   O7a O    19.8068  -18.9699
            8   O7a O    21.0227  -16.8661
            9   O7a O    16.1784  -15.4701
            10  O7a O    14.9688  -17.5739
            11  C1b C    21.0164  -19.6712
            12  C1b C    17.3943  -14.7753
            13  C1a C    21.0099  -21.0737
            14  C1a C    17.3308  -13.3727
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1


entry: C04589
name: --- - UDP-N-acetyl-D-galactosamine 4,6-bissulfate
formula: C17H27N3O23P2S2
kcf:
ATOM        47
            1   C1y C    -1.6690    0.0828
            2   C1y C    -1.6690   -0.6655
            3   O2x O    -2.3241    0.4586
            4   O2b O    -1.0207    0.4586
            5   C1y C    -2.3241   -1.0414
            6   N1b N    -0.7414   -1.1138
            7   C1y C    -2.9759    0.0828
            8   P1b P    -0.2655    0.4552
            9   C1y C    -2.9759   -0.6655
            10  O1a O    -2.3241   -1.7931
            11  C5a C    -0.7310   -2.0310
            12  C1b C    -3.5862    0.5207
            13  O2c O     0.4828    0.4552
            14  O1c O    -0.2655    1.2034
            15  O3b O    -0.2655   -0.2966
            16  O2a O    -3.7103   -1.0276
            17  C1a C    -1.3828   -2.4000
            18  O5a O    -0.0793   -2.4069
            19  O2a O    -3.5897    1.4069
            20  P1b P     1.2345    0.4552
            21  S4a S    -4.4621   -1.0241
            22  S4a S    -4.3414    1.4103
            23  O2b O     1.9862    0.4517
            24  O1c O     1.2345    1.2034
            25  O3b O     1.2310   -0.2966
            26  O1d O    -4.4621   -0.2759
            27  O3c O    -5.2138   -1.0241
            28  O3c O    -4.4655   -1.7759
            29  O1d O    -4.3414    2.1586
            30  O3c O    -5.0897    1.4103
            31  O3c O    -4.3448    0.6586
            32  C1b C     2.1448   -0.2793
            33  C1y C     2.8586   -0.5069
            34  O2x O     3.4586   -0.0759
            35  C1y C     3.1000   -1.2241
            36  C1y C     4.0724   -0.5241
            37  C1y C     3.8517   -1.2241
            38  O1a O     2.6621   -1.8345
            39  N4y N     4.6586    0.6966
            40  O1a O     4.2931   -1.8310
            41  C8y C     4.0138    1.0828
            42  C8x C     5.3207    1.0828
            43  N4x N     4.0138    1.8414
            44  O5x O     3.3621    0.7138
            45  C8x C     5.3207    1.8414
            46  C8y C     4.6621    2.2172
            47  O5x O     4.6586    2.9690
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Up
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   13  20 1
            20   16  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   21  28 2
            28   22  29 1
            29   22  30 2
            30   22  31 2
            31   23  32 1
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1 #Up
            39   37  40 1 #Down
            40   39  41 1
            41   39  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 2
            45   43  46 1
            46   46  47 2
            47    7   9 1
            48   36  37 1
            49   45  46 1


entry: C04590
name: --- - sn-3-O-(Geranylgeranyl)glycerol 1-phosphate
formula: C23H41O6P
kcf:
ATOM        30
            1   P1b P     3.3552    3.1655
            2   O2b O     3.3586    2.4138
            3   O1c O     2.6069    3.1621
            4   O1c O     3.3552    3.9138
            5   O3b O     4.1034    3.1655
            6   C1b C     3.3586    1.6655
            7   C1c C     2.7103    1.2897
            8   C1b C     2.7103    0.5414
            9   O1a O     2.0621    1.6655
            10  O2a O     2.0621    0.1655
            11  C1b C     1.4103    0.5414
            12  C2b C     0.7621    0.1655
            13  C2c C     0.1103    0.5414
            14  C1b C    -0.5379    0.1655
            15  C1a C     0.1103    1.2897
            16  C1b C    -1.1862    0.5414
            17  C2b C    -1.8379    0.1655
            18  C2c C    -2.4862    0.5414
            19  C1b C    -3.1310    0.1724
            20  C1a C    -2.4862    1.2897
            21  C1b C    -3.1345   -0.6207
            22  C2b C    -2.5828   -1.0103
            23  C2c C    -2.5759   -1.7621
            24  C1b C    -1.9241   -2.1310
            25  C1a C    -3.2241   -2.1414
            26  C1b C    -1.9172   -2.8828
            27  C2b C    -1.2655   -3.2517
            28  C2c C    -1.2621   -4.0000
            29  C1a C    -0.6069   -4.3724
            30  C1a C    -1.9069   -4.3793
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1


entry: C04592
name: --- - Toluene-cis-dihydrodiol - (1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diol
formula: C7H10O2
kcf:
ATOM        9
            1   C1y C     0.3655    0.2138
            2   C2y C     0.3655   -0.5448
            3   C1y C    -0.2931    0.5862
            4   O1a O     1.0138    0.5897
            5   C2x C    -0.2931   -0.9276
            6   C1a C     1.0172   -0.9207
            7   C2x C    -0.9414    0.2138
            8   O1a O    -0.2931    1.3379
            9   C2x C    -0.9414   -0.5448
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     7   9 2


entry: C04593
name: --- - (2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate - Methylisocitrate - Methylisocitric acid
formula: C7H10O7
kcf:
ATOM        14
            1   C1c C    17.5000  -17.5716
            2   C1d C    16.0655  -16.9282
            3   C1b C    18.7093  -16.8767
            4   C6a C    17.5000  -19.1838
            5   C6a C    16.0655  -15.6725
            6   C1a C    14.7798  -17.4894
            7   O1a O    16.0784  -18.2983
            8   C6a C    19.9250  -17.5716
            9   O6a O    16.3543  -19.8085
            10  O6a O    18.7157  -19.8785
            11  O6a O    17.3713  -14.9777
            12  O6a O    14.8498  -14.9777
            13  O6a O    19.9508  -18.8950
            14  O6a O    21.1344  -16.8704
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    8  13 1
            13    8  14 2


entry: C04594
formula: C18H30O3
name:
--- 
- (9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid
- (9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoate
- 13(S)-EOD

kcf:
ATOM        21
            1   C2y C    13.2074  -15.4885
            2   C1y C    14.4204  -16.1815
            3   O2x O    14.4204  -14.7826
            4   C2b C    12.0011  -16.1815
            5   C1b C    15.7231  -15.5078
            6   C2b C    12.0011  -17.5806
            7   C1b C    16.8974  -16.2585
            8   C2b C    13.2074  -18.2800
            9   C1b C    18.1359  -15.6169
            10  C1b C    14.4204  -17.5806
            11  C1b C    19.3102  -16.3741
            12  C1b C    15.6267  -18.2800
            13  C1a C    20.5489  -15.7259
            14  C1b C    16.8332  -17.5806
            15  C1b C    18.0460  -18.2800
            16  C1b C    19.2525  -17.5806
            17  C1b C    20.4590  -18.2800
            18  C1b C    21.6718  -17.5806
            19  C6a C    22.8783  -18.2800
            20  O6a O    22.8783  -19.6726
            21  O6a O    24.0911  -17.5806
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    2   3 1 #Up


entry: C04596
formula: C14H8Cl4
name:
--- 
- 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene
- 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene
- DDE

kcf:
ATOM        18
            1   C2c C     0.0000    0.5517
            2   C8y C     0.7172    0.1379
            3   C8y C    -0.7207    0.1379
            4   C2c C     0.0000    1.3793
            5   C8x C     0.7172   -0.6897
            6   C8x C     1.4379    0.5517
            7   C8x C    -0.7207   -0.6897
            8   C8x C    -1.4345    0.5517
            9   X   Cl    0.7172    1.7966
            10  X   Cl   -0.7172    1.7966
            11  C8x C     1.4379   -1.1069
            12  C8x C     2.1552    0.1379
            13  C8x C    -1.4345   -1.1069
            14  C8x C    -2.1552    0.1379
            15  C8y C     2.1552   -0.6897
            16  C8y C    -2.1552   -0.6897
            17  X   Cl    2.8724   -1.1069
            18  X   Cl   -2.8690   -1.1069
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1
            14   11  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   12  15 1
            19   14  16 2


entry: C04597
name: --- - 1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol
formula: C19H24O6
kcf:
ATOM        25
            1   C8y C    -0.4966    0.9828
            2   C1c C    -0.4966    0.2310
            3   C8x C     0.1552    1.3586
            4   C8x C    -1.1414    1.3552
            5   C1c C     0.1552   -0.1448
            6   C1b C    -1.1448   -0.1448
            7   C8y C     0.1586    2.1069
            8   C8x C    -1.1448    2.1034
            9   C8y C     0.1586   -0.9103
            10  O1a O     0.8034    0.2310
            11  O1a O    -1.7966    0.2310
            12  C8y C    -0.4966    2.4793
            13  O2a O     0.8103    2.4828
            14  C8x C     0.8034   -1.2828
            15  C8x C    -0.4931   -1.2862
            16  O2a O    -0.4966    3.2310
            17  C1a C     1.4586    2.1069
            18  C8y C     0.8069   -2.0345
            19  C8x C    -0.4966   -2.0379
            20  C1a C     0.1517    3.6069
            21  C8y C     0.1586   -2.4103
            22  O2a O     1.4586   -2.4069
            23  O2a O     0.1586   -3.1586
            24  C1a C     1.4621   -3.1552
            25  C1a C    -0.4897   -3.5379
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            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    9  14 2
            14    9  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   18  21 2
            21   18  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25    8  12 2
            26   19  21 1


entry: C04598
name: --- - 2-Acetyl-1-alkyl-sn-glycero-3-phosphocholine
formula: C10H22NO7PR
kcf:
ATOM        20
            1   C1c C    -1.7069    0.8103
            2   C1b C    -1.7069    0.0172
            3   O7a O    -1.0207    1.2138
            4   C1b C    -2.4000    1.2103
            5   O2b O    -1.0207   -0.3793
            6   C7a C    -0.3241    1.6000
            7   O2a O    -2.4000    2.0000
            8   P1b P    -0.2345   -0.3724
            9   C1a C     0.3517    1.1828
            10  O7a O    -0.3379    2.3034
            11  R   R    -1.7069    2.4000
            12  O2b O     0.5621   -0.3724
            13  O1c O    -0.2345    0.4172
            14  O3b O    -0.2345   -1.1690
            15  C1b C     0.9586   -1.0621
            16  C1b C     1.7552   -1.0621
            17  N1d N     2.1517   -1.7517 #+
            18  C1a C     3.2552   -1.7655
            19  C1a C     1.6241   -2.5552
            20  C1a C     2.6759   -2.6655
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 1


entry: C04599
name: --- - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine - MPTP
formula: C12H15N
kcf:
ATOM        13
            1   C2y C    18.0297  -17.2137
            2   C8y C    16.6421  -17.2263
            3   C1x C    18.7395  -18.4221
            4   C2x C    18.7139  -16.0051
            5   C8x C    15.9516  -18.4605
            6   C8x C    15.9260  -16.0116
            7   C1x C    20.1396  -18.4284
            8   C1x C    20.1142  -16.0560
            9   C8x C    14.5513  -18.4540
            10  C8x C    14.5259  -16.0372
            11  N1y N    20.8304  -17.1944
            12  C8x C    13.8416  -17.2456
            13  C1a C    22.2177  -17.2516
BOND        14
            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 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13    8  11 1
            14   10  12 2


entry: C04604
name: --- - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate
formula: C8H7NO5
kcf:
ATOM        14
            1   C8y C    17.3770  -16.8672
            2   C8y C    18.6020  -17.5663
            3   C8y C    16.1712  -17.5663
            4   C6a C    17.3770  -15.4690
            5   C8x C    18.6020  -18.9773
            6   C6a C    19.8078  -16.8608
            7   C8y C    16.1712  -18.9773
            8   O1a O    14.9590  -16.8672
            9   O6a O    18.5828  -14.7764
            10  O6a O    16.1649  -14.7829
            11  N5x N    17.3770  -19.6893
            12  O6a O    21.0136  -17.5600
            13  O6a O    19.8015  -15.6090
            14  C1a C    14.9590  -19.6636
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  11 2


entry: C04606
name: --- - 5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene
formula: C16H14O4S2
kcf:
ATOM        22
            1   C8y C    21.2981  -18.6471
            2   C8y C    22.6061  -18.6471
            3   S2x S    20.1649  -19.3039
            4   C8x C    21.2981  -17.3391
            5   C8x C    22.6061  -17.3391
            6   S2x S    23.7332  -19.3039
            7   C8y C    19.0439  -18.6591
            8   C8x C    19.0378  -17.3391
            9   C8x C    24.8664  -17.3391
            10  C8x C    24.8664  -18.6471
            11  C3b C    17.9107  -19.3101
            12  C3b C    16.7716  -18.6591
            13  C1c C    15.6384  -18.0021
            14  C1b C    14.5052  -18.6591
            15  O7a O    15.6384  -16.6881
            16  O7a O    13.3660  -18.0021
            17  C7a C    16.7716  -16.0372
            18  C7a C    12.2328  -18.6591
            19  C1a C    17.9046  -16.6941
            20  O7a O    16.7957  -14.6823
            21  C1a C    11.0996  -17.9959
            22  O7a O    12.2389  -19.9669
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 3
            12   12  13 1
            13   13  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 2
            20   18  21 1
            21   18  22 2
            22    7   8 2
            23    9  10 2


entry: C04608
formula: C21H20O10
name:
--- 
- Apigenin 7-O-beta-D-glucoside
- 7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone
- Apigenin 7-O-glucoside
- Apigetrin
- 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1- benzopyran-4-one
- Cosmetin
- Cosmosiin

kcf:
ATOM        31
            1   O2a O    19.5895  -47.5358
            2   C1y C    18.9413  -47.9116
            3   O2x O    18.2826  -47.5358
            4   C1y C    18.9413  -48.6703
            5   C1y C    17.6344  -47.9116
            6   C1y C    18.2826  -49.0531
            7   O1a O    19.5895  -49.0427
            8   C1y C    17.6344  -48.6703
            9   C1b C    16.9826  -47.5358
            10  O1a O    18.2826  -49.8048
            11  O1a O    16.9826  -49.0427
            12  O1a O    16.3311  -47.9123
            13  C8y C    21.5523  -47.9112
            14  C8y C    21.5523  -48.6698
            15  O2x O    22.2143  -47.5319
            16  C8x C    20.8971  -47.5284
            17  C8y C    22.2109  -49.0560
            18  C8y C    20.8971  -49.0457
            19  C8y C    22.8799  -47.9078
            20  C8y C    20.2454  -47.9112
            21  C8x C    22.8730  -48.6767
            22  O5x O    22.2074  -49.8078
            23  C8x C    20.2454  -48.6698
            24  O1a O    20.8936  -49.7974
            25  C8y C    23.5281  -47.5353
            26  C8x C    23.5281  -46.7836
            27  C8x C    24.1730  -47.9078
            28  C8x C    24.1764  -46.4043
            29  C8x C    24.8247  -47.5353
            30  C8y C    24.8247  -46.7871
            31  O1a O    25.4764  -46.4147
BOND        34
            1     5   8 1
            2     5   9 1 #Up
            3     6  10 1 #Up
            4     8  11 1 #Down
            5     6   8 1
            6     9  12 1
            7     2   1 1 #Up
            8     2   3 1
            9     2   4 1
            10    3   5 1
            11    4   6 1
            12    4   7 1 #Down
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   17  22 2
            22   18  23 1
            23   18  24 1
            24   19  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 2
            28   27  29 1
            29   28  30 1
            30   30  31 1
            31   19  21 2
            32   20  23 2
            33   29  30 2
            34   20   1 1


entry: C04610
name: --- - D-Galactosyl-3-N-acetyl-beta-D-galactosamine
formula: C14H25NO11
kcf:
ATOM        26
            1   C1y C     8.3044   -7.2540
            2   C1y C     9.0182   -6.8436
            3   O2a O     8.3044   -8.0781
            4   C1y C     7.5906   -6.8471
            5   C1y C     9.0182   -6.0195
            6   N1b N     9.7320   -7.2540
            7   C1y C     7.5906   -8.4954
            8   C1y C     7.5872   -6.0195
            9   O1a O     6.8768   -7.2609
            10  O2x O     8.3010   -5.6057
            11  O1a O     9.7320   -5.6023
            12  C5a C     9.7320   -8.0816
            13  O2x O     6.8665   -8.0781
            14  C1y C     7.5906   -9.3230
            15  C1b C     6.8734   -5.6092
            16  C1a C    10.4458   -8.4919
            17  O5a O     9.0182   -8.4919
            18  C1y C     6.1561   -8.4954
            19  C1y C     6.8665   -9.7368
            20  O1a O     8.3044   -9.7368
            21  O1a O     6.1596   -6.0230
            22  C1y C     6.1561   -9.3230
            23  C1b C     5.4424   -8.0781
            24  O1a O     6.8734  -10.5643
            25  O1a O     5.4424   -9.7368
            26  O1a O     4.8079   -8.6161
BOND        27
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1 #Up
            24   22  25 1 #Up
            25   23  26 1
            26    8  10 1
            27   19  22 1


entry: C04611
name: --- - Indol-3-ylacetyl-myo-inositol L-arabinoside
formula: C21H27NO11
kcf:
ATOM        33
            1   C8y C    11.4485  -14.5758
            2   C8y C    13.8380  -14.5758
            3   C8y C    11.4485  -13.2024
            4   C8x C    10.2507  -15.2782
            5   C8x C    13.8318  -13.2024
            6   C1b C    15.0171  -15.2531
            7   N4x N    12.6402  -12.5062
            8   C8x C    10.2507  -12.5187
            9   C8x C     9.0654  -14.5758
            10  C7a C    16.1962  -14.5696
            11  C8x C     9.0654  -13.2024
            12  O7a O    17.3815  -15.2407
            13  O7a O    16.1898  -13.2024
            14  C1y C    18.5606  -15.9180
            15  C1y C    19.7459  -15.2407
            16  C1y C    18.5606  -17.2977
            17  C1y C    20.9437  -15.9180
            18  O1a O    19.7395  -13.8734
            19  C1y C    19.7459  -17.9937
            20  O1a O    17.3815  -17.9750
            21  C1y C    20.9437  -17.2977
            22  O1a O    22.2168  -15.3849
            23  O1a O    19.7395  -19.3611
            24  O2a O    22.1228  -17.9750
            25  C1y C    23.3896  -18.6021
            26  C1y C    23.3896  -19.9631
            27  O2x O    24.5812  -17.9248
            28  C1y C    24.5812  -20.6529
            29  O1a O    22.2043  -20.6529
            30  C1x C    25.7603  -18.6021
            31  C1y C    25.7603  -19.9631
            32  O1a O    24.5812  -22.0139
            33  O1a O    26.9456  -20.6468
BOND        36
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 2
            13   14  12 1 #Up
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1 #Up
            23   21  24 1 #Down
            24   25  24 1 #Up
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   28  31 1
            31   28  32 1 #Down
            32   31  33 1 #Down
            33    5   7 1
            34    9  11 1
            35   19  21 1
            36   30  31 1


entry: C04613
name: --- - UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose
formula: C17H25N3O16P2
kcf:
ATOM        38
            1   C1y C     3.2103   -0.5138
            2   N4y N     3.8414    0.8000
            3   O2x O     2.5483   -0.0310
            4   C1y C     2.9724   -1.2655
            5   C8y C     3.1448    1.2138
            6   C8x C     4.5517    1.2138
            7   C1y C     1.9035   -0.5000
            8   C1y C     2.1621   -1.2655
            9   O1a O     3.4448   -1.9207
            10  N4x N     3.1448    2.0310
            11  O5x O     2.4448    0.8138
            12  C8x C     4.5517    2.0310
            13  C1b C     1.1345   -0.2517
            14  O1a O     1.6897   -1.9241
            15  C8y C     3.8448    2.4379
            16  O2b O     0.9655    0.5345
            17  O5x O     3.8414    3.2379
            18  P1b P     0.1552    0.5379
            19  O2c O    -0.6552    0.5379
            20  O1c O     0.1552    1.3448
            21  O3b O     0.1517   -0.2690
            22  P1b P    -1.4586    0.5379
            23  O2b O    -2.2690    0.5379
            24  O1c O    -1.4586    1.3448
            25  O3b O    -1.4586   -0.2690
            26  C1y C    -2.9655    0.1379
            27  C1y C    -2.9655   -0.6793
            28  O2x O    -3.6759    0.5379
            29  C1y C    -3.6759   -1.0931
            30  N1b N    -2.2897   -1.1759
            31  C1y C    -4.3759    0.1379
            32  C5x C    -4.3759   -0.6793
            33  O1a O    -3.6793   -1.9035
            34  C5a C    -1.7069   -1.7621
            35  C1a C    -5.0759    0.5379
            36  O5x O    -5.0793   -1.0828
            37  C1a C    -1.7103   -2.5862
            38  O5a O    -0.9897   -1.3414
BOND        40
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 2
            36   34  37 1
            37   34  38 2
            38    7   8 1
            39   12  15 1
            40   31  32 1


entry: C04614
name: --- - alpha-D-Mannosyl-1,3-(R1)-beta-D-mannosyl-R2 - 3-(alpha-D-Mannosyl)-beta-D-mannosyl-R
formula: C12H21O11R
kcf:
ATOM        24
            1   C1y C     0.7241    0.3172
            2   O2a O     0.7241   -0.4931
            3   C1y C     0.0172    0.7276
            4   C1y C     1.4276    0.7276
            5   C1y C     0.0207   -0.9034
            6   C1y C     0.0172    1.5448
            7   O1a O    -0.6897    0.3172
            8   C1y C     1.4276    1.5448
            9   O1a O     2.2241    0.4069
            10  O2x O    -0.6828   -0.4931
            11  C1y C     0.0207   -1.7172
            12  O2x O     0.7241    1.9517
            13  C1b C    -0.6897    1.9517
            14  O2a O     2.1379    1.9517
            15  C1y C    -1.3966   -0.9034
            16  C1y C    -0.6828   -2.1276
            17  O1a O     0.9103   -2.1552
            18  O1a O    -0.6897    2.7690
            19  R   R     2.8448    1.5414
            20  C1y C    -1.3966   -1.7172
            21  C1b C    -2.1034   -0.4931
            22  O1a O    -0.6828   -2.9448
            23  O1a O    -2.1034   -2.1276
            24  O1a O    -2.1034    0.3241
BOND        25
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    8  14 1 #Up
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1 #Up
            21   16  22 1 #Up
            22   20  23 1 #Down
            23   21  24 1
            24    8  12 1
            25   16  20 1


entry: C04615
name: --- - alpha-D-Mannosylchitobiosyldiphosphodolichol
formula: C32H58N2O22P2(C5H8)n
kcf:
ATOM        63
            1   C1y C    -0.0111   -1.2164
            2   C1y C    -0.0111   -2.0151
            3   O2a O     0.6819   -0.8216
            4   O2x O    -0.7310   -0.8216
            5   C1y C    -0.7310   -2.4065
            6   N1b N     0.6819   -2.4065
            7   C1y C     1.3977   -0.4302
            8   C1y C    -1.4392   -1.2164
            9   C1y C    -1.4392   -2.0151
            10  O1a O    -0.6681   -3.3047
            11  C5a C     0.6819   -3.2044
            12  C1y C     1.3977    0.3678
            13  C1y C     2.1059   -0.8216
            14  C1b C    -2.0589   -0.8436
            15  O2a O    -2.1474   -2.4065
            16  C1a C     0.0103   -4.1470
            17  O5a O     1.3866   -3.6077
            18  O2x O     2.1059    0.7751
            19  C1b C     0.6819    0.7751
            20  C1y C     2.8217   -0.4302
            21  O1a O     2.1169   -1.7122
            22  O1a O    -2.0956   -0.0457
            23  C1y C    -2.8633   -2.8020
            24  C1y C     2.8217    0.3678
            25  O1a O     0.6819    1.5579
            26  N1b N     3.5223   -0.8216
            27  O2x O    -3.5714   -2.3988
            28  C1y C    -2.8633   -3.5966
            29  O2b O     3.5223    0.7751
            30  C5a C     3.5147   -1.6195
            31  C1y C    -4.2831   -2.8020
            32  C1y C    -3.5714   -3.9921
            33  O1a O    -2.0513   -3.9727
            34  P1b P     4.3342    0.7751
            35  C1a C     2.6585   -2.6872
            36  O5a O     4.2194   -2.0151
            37  C1y C    -4.2831   -3.5966
            38  C1b C    -4.9691   -2.3919
            39  O1a O    -3.5527   -4.9969
            40  O2c O     5.1613    0.7751
            41  O1c O     4.3418    1.5655
            42  O3b O     4.3418   -0.0236
            43  O1a O    -4.9954   -3.9845
            44  O1a O    -5.0030   -1.6085
            45  P1b P     6.0107    0.7855
            46  O2b O     6.8378    0.7855
            47  O1c O     6.0182    1.5842
            48  O3b O     6.0182   -0.0125
            49  C1b C     7.5460    1.1810
            50  C1b C     8.2542    0.7855
            51  C1c C     8.9547    1.1887
            52  C1b C     9.6664    0.7931
            53  C1a C     8.9582    1.9790
            54  C1b C    10.5156    1.1921
            55  C2b C    11.2238    0.7931
            56  C2c C    11.9362    1.1921
            57  C1b C    12.6520    0.7931
            58  C1a C    11.9439    1.9866
            59  C1b C    13.5414    1.1921
            60  C2b C    14.2613    0.7931
            61  C2c C    14.9695    1.1921
            62  C1a C    15.6853    0.7931
            63  C1a C    14.9772    1.9866
BOND        65
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Down
            23   18  24 1
            24   19  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   23  28 1
            28   24  29 1 #Up
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1
            37   31  38 1 #Up
            38   32  39 1 #Up
            39   34  40 1
            40   34  41 1
            41   34  42 2
            42   37  43 1 #Down
            43   38  44 1
            44   40  45 1
            45   45  46 1
            46   45  47 1
            47   45  48 2
            48   46  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   51  53 1
            53   52  54 1
            54   54  55 1
            55   55  56 2
            56   56  57 1
            57   56  58 1
            58   57  59 1
            59   59  60 1
            60   60  61 2
            61   61  62 1
            62   61  63 1
            63    8   9 1
            64   20  24 1
            65   32  37 1


entry: C04617
name: --- - (1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate - D-erythro-Isocitric acid
formula: C6H8O7
kcf:
ATOM        13
            1   C1c C    12.1583   -6.2703
            2   C1c C    12.8733   -6.6836
            3   C1b C    11.4475   -6.6836
            4   C6a C    12.1583   -5.4470
            5   C6a C    12.8733   -7.5103
            6   O1a O    13.5917   -6.2703
            7   C6a C    10.7292   -6.2703
            8   O6a O    12.8767   -5.0371
            9   O6a O    11.4441   -5.0371
            10  O6a O    12.1583   -7.9203
            11  O6a O    13.5917   -7.9203
            12  O6a O    10.7326   -5.4470
            13  O6a O    10.0142   -6.6871
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 2


entry: C04618
formula: C4H7O2SR
name:
--- 
- (3R)-3-Hydroxybutanoyl-[acyl-carrier protein]
- (R)-3-Hydroxybutanoyl-[acyl-carrier protein]

kcf:
ATOM        8
            1   C1a C     2.0875   -7.8458
            2   C1c C     2.8042   -7.4292
            3   C1b C     3.5208   -7.8458
            4   C5a C     4.2375   -7.4292
            5   S2a S     4.9500   -7.8458
            6   R   R     5.7792   -7.8458
            7   O5a O     4.2333   -6.6000
            8   O1a O     2.8042   -6.6000
BOND        7
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 1
            5     4   7 2
            6     3   4 1
            7     2   8 1 #Up


entry: C04619
name:
--- 
- (3R)-3-Hydroxydecanoyl-[acyl-carrier protein]
- (R)-3-Hydroxydecanoyl-[acyl-carrier protein]


entry: C04620
formula: C8H15O2SR
name:
--- 
- (3R)-3-Hydroxyoctanoyl-[acyl-carrier protein]
- (R)-3-Hydroxyoctanoyl-[acyl-carrier protein]

kcf:
ATOM        12
            1   C1a C    -1.5917   -8.3042
            2   C1b C    -0.8750   -7.8875
            3   C1b C    -0.1583   -8.3000
            4   C1b C     0.5583   -7.8833
            5   C1b C     1.2708   -8.2958
            6   C1c C     1.9875   -7.8792
            7   C1b C     2.7042   -8.2917
            8   C5a C     3.4208   -7.8750
            9   S2a S     4.1375   -8.2875
            10  R   R     4.9667   -8.2875
            11  O5a O     3.4190   -7.0458
            12  O1a O     1.9857   -7.0500
BOND        11
            1     1   2 1
            2     6   7 1
            3     3   4 1
            4     7   8 1
            5     8   9 1
            6     4   5 1
            7     9  10 1
            8     2   3 1
            9     8  11 2
            10    5   6 1
            11    6  12 1 #Up


entry: C04621
name: --- - (E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide
formula: C11H8N2O5
kcf:
ATOM        18
            1   C8y C    13.3891  -13.6769
            2   C2c C    12.1614  -14.3858
            3   C2b C    10.9507  -13.6866
            4   C8y C     9.7482  -14.3808
            5   O2x O     8.6296  -13.5489
            6   C8y C     7.4973  -14.3591
            7   C8x C     7.9179  -15.6865
            8   C8x C     9.3103  -15.6965
            9   N2b N     6.2696  -13.6503 #+
            10  O0  O     5.0417  -14.3591 #-
            11  O3a O     6.2701  -12.2595
            12  C5a C    12.1615  -15.7573
            13  N1a N    13.3833  -16.4626
            14  O5a O    10.9484  -16.4578
            15  O2x O    13.3891  -12.2711
            16  C8x C    14.7260  -14.1112
            17  C8x C    15.5523  -12.9740
            18  C8x C    14.7260  -11.8368
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     4   8 2
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12    2  12 1
            13   12  13 1
            14   12  14 2
            15    1  15 1
            16    1  16 2
            17   16  17 1
            18   17  18 2
            19   15  18 1


entry: C04622
name: --- - (Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide
formula: C11H8N2O5
kcf:
ATOM        18
            1   C2b C    13.9300  -13.3700
            2   C8y C    12.7400  -14.0000
            3   O2x O    11.6200  -13.2300
            4   C8y C    10.5000  -14.0000
            5   C8x C    10.9200  -15.3300
            6   C8x C    12.3200  -15.3300
            7   N2b N     9.3100  -13.3000 #+
            8   O0  O     8.0500  -14.0000 #-
            9   O3a O     9.3100  -11.9000
            10  C2c C    13.9441  -11.9701
            11  C8y C    15.1528  -11.2883
            12  C5a C    12.7284  -11.2516
            13  O5a O    11.5100  -11.9387
            14  N1a N    12.7425   -9.8700
            15  O2x O    15.1528   -9.8883
            16  C8x C    16.4843  -11.7210
            17  C8x C    17.3072  -10.5883
            18  C8x C    16.4843   -9.4557
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    1  10 2
            11   10  11 1
            12   10  12 1
            13   12  13 2
            14   12  14 1
            15   11  15 1
            16   11  16 2
            17   16  17 1
            18   17  18 2
            19   15  18 1


entry: C04623
formula: C14H9Cl5
name:
--- 
- 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane
- 1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane
- DDT

kcf:
ATOM        19
            1   C1c C    19.1987  -15.8483
            2   C8y C    17.9849  -15.1546
            3   C8y C    19.1987  -17.3126
            4   C1d C    20.4061  -15.1546
            5   C8x C    17.9849  -13.7546
            6   C8x C    16.7839  -15.8483
            7   C8x C    17.9784  -17.9933
            8   C8x C    20.3867  -18.0190
            9   X   Cl   21.6133  -15.8483
            10  X   Cl   20.4061  -13.7546
            11  X   Cl   21.6004  -14.4418
            12  C8x C    16.7775  -13.0482
            13  C8x C    15.5701  -15.1546
            14  C8x C    17.9464  -19.3932
            15  C8x C    20.3804  -19.4189
            16  C8y C    15.5701  -13.7546
            17  C8y C    19.1601  -20.0997
            18  X   Cl   14.3564  -13.0611
            19  X   Cl   19.1473  -21.4996
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   12  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   13  16 2
            20   15  17 2


entry: C04625
formula: C6H4Cl2O4
name:
--- 
- 2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate
- 3,5-Dichloro-2,5-dihydro-2-oxofuran-5-acetate

kcf:
ATOM        12
            1   C1z C    17.9770  -17.6882
            2   C1b C    19.1183  -18.3499
            3   C2x C    17.9770  -16.3649
            4   O7x O    16.8358  -18.3499
            5   X   Cl   17.9770  -19.2855
            6   C6a C    20.2655  -17.6882
            7   C2y C    15.6947  -16.3649
            8   C7x C    15.6947  -17.6882
            9   O6a O    21.4067  -18.3499
            10  O6a O    20.3295  -16.3649
            11  X   Cl   14.7660  -15.4362
            12  O7x O    14.5535  -18.3437
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 2
            12    7   8 1


entry: C04627
name: --- - D-Galactosyl-N-acetyl-alpha-D-galactosaminide
formula: C14H24NO11R
kcf:
ATOM        27
            1   C1y C    17.7845  -16.5611
            2   C1y C    17.7845  -15.1672
            3   C1y C    18.9757  -17.2643
            4   O2a O    16.5807  -17.2454
            5   O2x O    18.9757  -14.4765
            6   C1b C    16.5870  -14.4765
            7   C1y C    20.1859  -16.5611
            8   O1a O    18.9694  -18.6393
            9   C1y C    15.3895  -17.9361
            10  C1y C    20.1859  -15.1672
            11  O1a O    16.5870  -13.1015
            12  N1b N    21.6107  -17.6837
            13  O2x O    14.1856  -17.2516
            14  C1y C    15.3895  -19.3300
            15  O2a O    21.3771  -14.4700
            16  C5a C    22.8082  -18.3618
            17  C1y C    12.9881  -17.9361
            18  C1y C    14.1856  -20.0332
            19  O1a O    16.5870  -20.0205
            20  R   R    21.3709  -13.0952
            21  C1a C    22.8146  -19.7430
            22  O5a O    23.9994  -17.6648
            23  C1y C    12.9881  -19.3300
            24  C1b C    11.7968  -17.2516
            25  O1a O    14.1793  -21.4146
            26  O1a O    11.7906  -20.0143
            27  O1a O    11.7968  -15.8704
BOND        28
            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     9   4 1 #Down
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1 #Up
            25   23  26 1 #Up
            26   24  27 1
            27    7  10 1
            28   18  23 1


entry: C04628
formula: C11H22NO7PS
name:
--- 
- N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate
- N-(7-Mercaptoheptanoyl)threonine O3-phosphate
- Coenzyme B
- HTP

kcf:
ATOM        21
            1   C1c C    14.9861  -17.9906
            2   C1c C    13.7662  -17.2678
            3   N1b N    15.0377  -19.3587
            4   C6a C    16.2767  -17.4484
            5   O2b O    13.7995  -15.7907
            6   C1a C    12.4690  -17.8293
            7   C5a C    15.0506  -20.7656
            8   O6a O    17.4708  -18.1841
            9   O6a O    16.3413  -16.1125
            10  P1b P    13.7995  -14.3839
            11  C1b C    16.2703  -21.4562
            12  O5a O    13.8373  -21.4754
            13  O1c O    13.7995  -12.9834
            14  O1c O    15.2000  -14.3775
            15  O3b O    12.3926  -14.3204
            16  C1b C    17.4771  -20.7463
            17  C1b C    18.7034  -21.4367
            18  C1b C    19.9102  -20.7268
            19  C1b C    21.1299  -21.4238
            20  C1b C    22.3432  -20.7139
            21  S1a S    23.5629  -21.4045
BOND        20
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1


entry: C04629
name: --- - Trimethylamine(alkyl-substituted derivatives)
formula: C3H9N
kcf:
ATOM        4
            1   N1c N    18.5641  -16.7652
            2   C1a C    17.0659  -15.9593
            3   C1a C    18.5641  -18.3867
            4   C1a C    17.1359  -17.5587
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C04630
name: --- - UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose
formula: C17H28N4O15P2
kcf:
ATOM        38
            1   C1y C    23.6200  -15.6266
            2   N4y N    24.6751  -13.4294
            3   O2x O    22.5152  -14.8197
            4   C1y C    23.2228  -16.8865
            5   C8y C    23.5145  -12.7343
            6   C8x C    25.8668  -12.7343
            7   C1y C    21.4353  -15.6017
            8   C1y C    21.8698  -16.8865
            9   O1a O    24.0172  -17.9088
            10  N4x N    23.5145  -11.3687
            11  O5x O    22.3415  -13.4046
            12  C8x C    25.8668  -11.3687
            13  C1b C    20.1505  -15.1921
            14  O1a O    21.0816  -17.9150
            15  C8y C    24.6814  -10.6923
            16  O2b O    19.8651  -13.8701
            17  O5x O    24.6814   -9.3455
            18  P1b P    18.5121  -13.8701
            19  O2c O    17.1591  -13.8701
            20  O1c O    18.5121  -12.5171
            21  O3b O    18.5058  -15.2169
            22  P1b P    15.8122  -13.8701
            23  O2b O    14.4593  -13.8639
            24  O1c O    15.8122  -12.5171
            25  O3b O    15.8122  -15.2169
            26  C1y C    13.1310  -14.5961
            27  C1y C    13.1310  -15.9617
            28  O2x O    11.9455  -13.9197
            29  C1y C    11.9455  -16.6505
            30  N1b N    14.7944  -16.8429
            31  C1y C    10.7787  -14.5961
            32  C1y C    10.7787  -15.9617
            33  O1a O    11.9455  -17.9974
            34  C5a C    15.8974  -17.5895
            35  C1a C     9.6120  -13.9197
            36  N1a N     9.6057  -16.6257
            37  C1a C    15.9159  -19.0231
            38  O5a O    17.0643  -16.8492
BOND        40
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38    7   8 1
            39   12  15 1
            40   31  32 1


entry: C04631
formula: C20H29N3O19P2
name:
--- 
- UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine
- UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine
- UDP-N-acetylglucosamine-3-O-pyruvateether

kcf:
ATOM        44
            1   C1y C    17.5924  -15.7442
            2   C1y C    17.5924  -17.1205
            3   O2x O    16.3976  -15.0686
            4   O2b O    18.7686  -15.0624
            5   C1y C    16.3976  -17.8150
            6   N1b N    19.3004  -18.0340
            7   C1y C    15.2152  -15.7442
            8   P1b P    20.1324  -15.0686
            9   C1y C    15.2152  -17.1205
            10  O2a O    16.3976  -19.1726
            11  C5a C    19.2692  -19.4353
            12  C1b C    14.0391  -15.0686
            13  O2c O    21.4900  -15.0686
            14  O1c O    20.1324  -13.7048
            15  O3b O    20.1324  -16.4262
            16  O1a O    14.0391  -17.7961
            17  C2c C    15.2152  -19.8544
            18  C1a C    18.1242  -20.0734
            19  O5a O    20.4827  -20.0672
            20  O1a O    14.0391  -13.7048
            21  P1b P    22.8538  -15.0686
            22  C6a C    15.2152  -21.2120
            23  C2a C    14.0391  -19.1726
            24  O2b O    24.2177  -15.0686
            25  O1c O    22.8538  -13.7048
            26  O3b O    22.8476  -16.4262
            27  O6a O    14.0391  -21.8876
            28  O6a O    16.3976  -21.8876
            29  C1b C    24.5055  -16.4012
            30  C1y C    25.8005  -16.8141
            31  O2x O    26.8890  -16.0258
            32  C1y C    26.2383  -18.1091
            33  C1y C    28.0026  -16.8391
            34  C1y C    27.6022  -18.1091
            35  O1a O    25.4438  -19.2163
            36  N4y N    29.0661  -14.6306
            37  O1a O    28.4028  -19.2163
            38  C8y C    27.8961  -13.9238
            39  C8x C    30.2672  -13.9238
            40  N4x N    27.8961  -12.5473
            41  O5x O    26.7138  -14.5994
            42  C8x C    30.2672  -12.5473
            43  C8y C    29.0723  -11.8717
            44  O5x O    29.0723  -10.5079
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 2
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  29 1 #Up
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1 #Down
            35   33  36 1 #Up
            36   34  37 1 #Down
            37   36  38 1
            38   36  39 1
            39   38  40 1
            40   38  41 2
            41   39  42 2
            42   40  43 1
            43   43  44 2
            44    7   9 1
            45   33  34 1
            46   42  43 1


entry: C04633
formula: C16H31O2SR
name:
--- 
- (3R)-3-Hydroxypalmitoyl-[acyl-carrier protein]
- (R)-3-Hydroxypalmitoyl-[acyl-carrier protein]
- (3R)-3-Hydroxyhexadecanoyl-[acyl-carrier protein]
- (R)-3-Hydroxyhexadecanoyl-[acyl-carrier protein]

kcf:
ATOM        20
            1   C1b C    27.1588  -30.5965
            2   C1b C    25.9497  -29.8956
            3   C1c C    28.3619  -29.8956
            4   C1b C    24.7466  -30.5965
            5   C1b C    29.5826  -30.5907
            6   O1a O    28.3561  -28.4937
            7   C1b C    23.5258  -29.9015
            8   C5a C    30.7859  -29.8839
            9   C1b C    22.3225  -30.6024
            10  S2a S    32.0008  -30.5848
            11  O5a O    30.7743  -28.4820
            12  C1b C    21.1077  -29.9015
            13  R   R    33.3968  -30.5848
            14  C1b C    19.8927  -30.5965
            15  C1b C    18.6779  -29.8956
            16  C1b C    17.4571  -30.5907
            17  C1b C    16.2481  -29.8839
            18  C1b C    15.0332  -30.5848
            19  C1b C    13.8182  -29.8781
            20  C1a C    12.6034  -30.5731
BOND        19
            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     5   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1


entry: C04634
formula: C7H8O4
name:
--- 
- 1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate
- 1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate

kcf:
ATOM        11
            1   C1z C    18.5889  -16.8814
            2   C1y C    17.3843  -17.5798
            3   C2x C    19.8126  -17.5798
            4   C6a C    18.6526  -15.4910
            5   O1a O    19.8506  -16.1766
            6   C2x C    17.3843  -18.9893
            7   O1a O    16.1734  -16.8814
            8   C2x C    19.8126  -18.9893
            9   O6a O    19.8635  -14.7927
            10  O6a O    17.4415  -14.7991
            11  C2x C    18.5889  -19.7004
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    6  11 2
            11    8  11 1


entry: C04635
name: --- - 1-(1-Alkenyl)-sn-glycero-3-phosphoethanolamine - 1-Alkenylglycerophosphoethanolamine
formula: C7H15NO6PR
kcf:
ATOM        16
            1   P1b P     0.9724   -0.5448
            2   O2b O     0.2276   -0.5483
            3   O2b O     0.9724   -1.2931
            4   O1c O     0.9724    0.2069
            5   O3b O     1.7241   -0.5448
            6   C1b C    -0.4207   -0.1724
            7   C1b C     1.6207   -1.6690
            8   C1c C    -0.4207    0.5759
            9   C1b C     1.6483   -2.5138
            10  C1b C    -1.0724    0.9517
            11  O1a O     0.2276    0.9517
            12  N1a N     2.2966   -2.8897
            13  O2a O    -1.0724    1.7000
            14  C2b C    -1.9207    2.1069
            15  C2b C    -2.5379    1.6793
            16  R   R    -3.2172    2.0035
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1


entry: C04636
name: --- - 1-Acyl-2-linoleoyl-sn-glycero-3-phosphocholine
formula: C27H50NO8PR
kcf:
ATOM        38
            1   C1c C    -2.6276   -0.3379
            2   C1b C    -2.6276   -1.1379
            3   O7a O    -1.9345    0.0655
            4   C1b C    -3.3172    0.0621
            5   O2b O    -1.9345   -1.5379
            6   C7a C    -1.9345    0.8621
            7   O7a O    -3.3172    0.8586
            8   P1b P    -1.1448   -1.5276
            9   C1b C    -1.2448    1.2621
            10  O7a O    -2.6276    1.2621
            11  C7a C    -4.0103    1.2586
            12  O2b O    -1.1448   -2.3276
            13  O1c O    -1.1448   -0.7345
            14  O3b O    -0.3448   -1.5276
            15  C1b C    -0.5552    0.8621
            16  O7a O    -4.7241    0.8483
            17  R   R    -4.0103    2.0862
            18  C1b C    -0.4552   -2.7310
            19  C1b C     0.1379    1.2621
            20  C1b C    -0.4241   -3.6276
            21  C1b C     0.8276    0.8621
            22  N1d N     0.2690   -4.0276 #+
            23  C1b C     1.5207    1.2621
            24  C1a C     1.2276   -3.3862
            25  C1a C     0.2655   -5.0759
            26  C1a C     1.2034   -4.5655
            27  C1b C     2.2103    0.8621
            28  C1b C     2.9035    1.2621
            29  C2b C     3.5931    0.8621
            30  C2b C     4.3897    0.8655
            31  C1b C     4.8172    1.5379
            32  C2b C     4.4690    2.2138
            33  C2b C     3.6690    2.2138
            34  C1b C     2.9793    1.8138
            35  C1b C     2.2862    2.2138
            36  C1b C     1.5966    1.8138
            37  C1b C     0.9034    2.2138
            38  C1a C     0.2138    1.8138
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     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1
            26   23  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


entry: C04637
formula: C11H19O19P3R2
name:
--- 
- 1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate
- 1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate
- Phosphatidyl-myo-inositol 4,5-bisphosphate
- Phosphatidylinositol-4,5-bisphosphate
- 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)

kcf:
ATOM        35
            1   P1b P    19.0013  -12.4744
            2   O2b O    18.9979  -13.2969
            3   O1c O    18.1780  -12.4778
            4   O1c O    18.9979  -11.6469
            5   O3b O    19.8288  -12.4744
            6   C1y C    18.1523  -13.7114
            7   C1y C    18.1523  -14.5408
            8   C1y C    17.4312  -13.3056
            9   C1y C    17.4312  -14.9611
            10  O2b O    18.8665  -14.9542
            11  C1y C    16.7246  -13.7114
            12  O1a O    17.4312  -12.4831
            13  C1y C    16.7246  -14.5408
            14  O1a O    17.4312  -15.7836
            15  P1b P    19.6905  -14.9508
            16  O2b O    16.0055  -13.2973
            17  O1a O    16.0104  -14.9508
            18  O1c O    20.5131  -14.9508
            19  O1c O    19.6905  -14.1282
            20  O3b O    19.6905  -15.7782
            21  P1b P    15.1829  -13.2904
            22  O2b O    14.3555  -13.2904
            23  O1c O    15.1863  -12.4629
            24  O3b O    15.1794  -14.1129
            25  C1b C    14.3555  -12.4649
            26  C1c C    13.6417  -12.0544
            27  C1b C    13.6417  -11.2331
            28  O7a O    12.9314  -12.4649
            29  O7a O    14.3555  -10.8193
            30  C7a C    12.2168  -12.0502
            31  C7a C    14.3555   -9.9944
            32  O7a O    12.2168  -11.2289
            33  R   R    11.5065  -12.4607
            34  O7a O    13.6376   -9.5875
            35  R   R    15.0741   -9.5833
BOND        35
            1     8  12 1 #Down
            2     9  13 1
            3     9  14 1 #Up
            4    10  15 1
            5    11  16 1 #Up
            6    13  17 1 #Up
            7    15  18 1
            8    15  19 1
            9    15  20 2
            10   16  21 1
            11   21  22 1
            12   21  23 1
            13   21  24 2
            14   11  13 1
            15    1   2 1
            16    1   3 1
            17    1   4 1
            18    1   5 2
            19    6   2 1 #Up
            20    6   7 1
            21    6   8 1
            22    7   9 1
            23    7  10 1 #Down
            24    8  11 1
            25   22  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 1 #Down
            29   27  29 1
            30   28  30 1
            31   29  31 1
            32   30  32 2
            33   30  33 1
            34   31  34 2
            35   31  35 1


entry: C04638
name: --- - 2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate
formula: C43H73O6P
kcf:
ATOM        50
            1   P1b P     2.5552    3.1483
            2   O2b O     2.5552    2.4138
            3   O1c O     1.8207    3.1448
            4   O1c O     2.5517    3.8828
            5   O3b O     3.2862    3.1483
            6   C1b C     2.5586    1.6793
            7   C1c C     1.9241    1.3138
            8   O2a O     1.2897    1.6759
            9   C1b C     1.9241    0.5793
            10  C1b C     0.6552    1.3103
            11  O2a O     1.2862    0.2138
            12  C2b C     0.0172    1.6759
            13  C1b C     0.6483   -0.1517
            14  C2c C    -0.6172    1.3069
            15  C2b C     0.6448   -0.8862
            16  C1b C    -1.2552    1.6759
            17  C1a C    -0.6172    0.5724
            18  C2c C     0.0069   -1.2483
            19  C1b C    -1.8897    1.3069
            20  C1b C     0.0034   -1.9828
            21  C1a C    -0.6241   -0.8793
            22  C2b C    -2.5241    1.6724
            23  C1b C    -0.6345   -2.3448
            24  C2c C    -3.1586    1.3069
            25  C2b C    -0.6379   -3.0793
            26  C1b C    -3.7931    1.6655
            27  C1a C    -3.1586    0.5724
            28  C2c C    -1.2759   -3.4448
            29  C1b C    -3.7966    2.4414
            30  C1b C    -1.2759   -4.1793
            31  C1a C    -1.9103   -3.0724
            32  C2b C    -3.2586    2.8207
            33  C1b C    -0.6069   -4.5724
            34  C2c C    -2.5655    2.8207
            35  C2b C    -0.0034   -4.3000
            36  C1b C    -2.2000    3.4586
            37  C1a C    -2.1414    2.1793
            38  C2c C     0.6310   -4.6655
            39  C1b C    -1.4655    3.4586
            40  C1b C     1.2655   -4.2966
            41  C1a C     0.6345   -5.4000
            42  C2b C    -1.0966    4.0931
            43  C1b C     1.9035   -4.6621
            44  C2c C    -0.3655    4.0931
            45  C2b C     2.5379   -4.2931
            46  C1a C     0.0034    4.7276
            47  C1a C     0.0034    3.4586
            48  C2c C     3.1759   -4.6586
            49  C1a C     3.8103   -4.2897
            50  C1a C     3.1759   -5.3931
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   18  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 2
            28   26  29 1
            29   28  30 1
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   32  34 2
            34   33  35 1
            35   34  36 1
            36   34  37 1
            37   35  38 2
            38   36  39 1
            39   38  40 1
            40   38  41 1
            41   39  42 1
            42   40  43 1
            43   42  44 2
            44   43  45 1
            45   44  46 1
            46   44  47 1
            47   45  48 2
            48   48  49 1
            49   48  50 1


entry: C04639
name: --- - 2,4-Dioxotetrahydropyrimidine D-ribonucleotide
formula: C9H15N2O9P
kcf:
ATOM        21
            1   C1y C     1.0931   -0.5483
            2   N1y N     1.4862    0.5241
            3   O2x O     0.4345   -0.0759
            4   C1y C     0.8448   -1.3172
            5   C5x C     0.7759    0.9241
            6   C1x C     2.1828    0.9241
            7   C1y C    -0.2138   -0.5483
            8   C1y C     0.0310   -1.3172
            9   O1a O     1.3172   -1.9724
            10  N1x N     0.7759    1.7414
            11  O5x O     0.0793    0.5241
            12  C1x C     2.1828    1.7414
            13  C1b C    -0.9828   -0.2931
            14  O1a O    -0.4483   -1.9724
            15  C5x C     1.4828    2.1552
            16  O2b O    -1.6897   -0.6931
            17  O5x O     1.4862    2.9655
            18  P1b P    -2.5069   -0.6931
            19  O1c O    -3.3172   -0.6897
            20  O1c O    -2.5103   -1.5103
            21  O3b O    -2.5103    0.1276
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     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    7   8 1
            22   12  15 1


entry: C04640
formula: C8H16N3O8P
name:
--- 
- 2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine
- 1-(5'-Phosphoribosyl)-N-formylglycinamidine
- 5'-Phosphoribosyl-N-formylglycinamidine
- 5'-Phosphoribosylformylglycinamidine
- 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine

kcf:
ATOM        20
            1   C1y C    19.5423  -17.7706
            2   O2x O    18.4167  -16.9674
            3   C1y C    19.1123  -19.0858
            4   N1b N    20.6552  -16.2910
            5   C1y C    17.3165  -17.7706
            6   C1y C    17.7338  -19.0858
            7   O1a O    19.9217  -20.1987
            8   C2c C    21.8441  -15.6016
            9   C1b C    16.0075  -17.3406
            10  O1a O    16.9182  -20.1925
            11  C1b C    23.0329  -16.2910
            12  N2a N    21.8441  -14.2232
            13  O2b O    15.7293  -15.9937
            14  N1b N    23.0329  -17.6630
            15  P1b P    14.3444  -15.9875
            16  C4a C    21.8441  -18.3461
            17  O1c O    12.9722  -15.9875
            18  O1c O    14.3509  -14.6152
            19  O3b O    14.3382  -17.3659
            20  O4a O    20.6490  -19.0352
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Up
            9     6  10 1 #Down
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 2
            20    5   6 1


entry: C04641
name: --- - 2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate
formula: C9H19O11P
kcf:
ATOM        21
            1   C1y C    16.2704  -16.5598
            2   O2x O    15.0600  -15.8690
            3   C1y C    16.2704  -17.9538
            4   O2a O    17.4616  -15.8690
            5   C1y C    13.8688  -16.5598
            6   C1y C    15.0600  -18.6573
            7   O1a O    17.4616  -18.6382
            8   C1c C    18.9762  -15.9136
            9   C1y C    13.8688  -17.9538
            10  C1b C    12.6710  -15.8690
            11  O1a O    15.0537  -20.0387
            12  C1b C    18.9762  -17.2888
            13  C1b C    18.9378  -14.5564
            14  O1a O    12.6710  -18.6382
            15  O1a O    12.6710  -14.4941
            16  O2b O    20.6364  -17.2825
            17  O1a O    20.5917  -14.5564
            18  P1b P    22.0052  -17.2761
            19  O1c O    23.3866  -17.2761
            20  O1c O    21.9988  -15.8947
            21  O3b O    22.0052  -18.6512
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 #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    9  14 1 #Up
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    6   9 1


entry: C04642
formula: C8H8O6
name:
--- 
- 2-Hydroxy-5-carboxymethylmuconate semialdehyde
- 5-Carboxymethyl-2-hydroxymuconate semialdehyde
- 5-Carboxymethyl-2-hydroxymuconic semialdehyde

kcf:
ATOM        14
            1   C2c C    -0.6103   -0.2310
            2   C2b C     0.1000    0.1828
            3   C1b C    -1.3276    0.1793
            4   C4a C    -0.6103   -1.0586
            5   C2b C     0.8207   -0.2276
            6   C6a C    -2.0414   -0.2379
            7   O4a O     0.1034   -1.4690
            8   C2c C     1.5414    0.1862
            9   O6a O    -2.7552    0.1724
            10  O6a O    -2.0379   -1.0621
            11  C6a C     1.5345    1.0172
            12  O1a O     2.2586   -0.2241
            13  O6a O     0.7724    1.3345
            14  O6a O     2.2517    1.4345
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   11  14 2


entry: C04643
name: --- - 3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate
formula: C24H38O5
kcf:
ATOM        29
            1   C1y C    17.3938  -18.9499
            2   C1y C    18.5960  -18.2460
            3   C1y C    16.1916  -18.2584
            4   C5x C    17.3689  -20.3513
            5   C1z C    18.5960  -16.8631
            6   C1x C    20.9941  -18.2584
            7   C1z C    15.0081  -18.9561
            8   C1x C    16.1792  -16.8756
            9   C1x C    16.2041  -21.0179
            10  O5x O    18.5400  -21.0367
            11  C1y C    19.8044  -16.1655
            12  C1y C    17.3813  -16.1717
            13  C1a C    18.6224  -15.3620
            14  C1x C    21.0005  -16.8695
            15  C1y C    15.0081  -20.3266
            16  C1x C    13.8184  -18.2772
            17  C1a C    14.9968  -17.4380
            18  C1c C    19.8044  -14.8138
            19  O1a O    16.0464  -15.4936
            20  C1x C    13.8184  -21.0179
            21  C1x C    12.6473  -18.9561
            22  C1b C    20.9817  -14.1411
            23  C1a C    18.6333  -14.1286
            24  C1y C    12.6473  -20.3266
            25  C1b C    22.1528  -14.8201
            26  O1a O    11.4700  -20.9993
            27  C6a C    23.3300  -14.1474
            28  O6a O    24.4948  -14.8326
            29  O6a O    23.3300  -12.7893
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     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1 #Up
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1


entry: C04644
name: --- - 3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
formula: C48H80N7O19P3S
kcf:
ATOM        78
            1   C1y C    10.0815  -15.5768
            2   C1y C    10.7637  -15.9708
            3   C1z C    10.0815  -14.7889
            4   C1x C     8.7206  -15.5845
            5   C1y C    11.4424  -15.5879
            6   C1y C    10.7526  -16.6862
            7   C1y C     9.3993  -14.3949
            8   C1x C    10.7672  -14.3984
            9   C1a C    10.0849  -14.0155
            10  C1x C     8.7172  -14.7958
            11  C1z C    12.1135  -15.9819
            12  C1x C    11.4279  -14.7779
            13  C1x C    11.4348  -17.1458
            14  O1a O    10.1139  -17.1749
            15  C1c C     9.3917  -13.6250
            16  C1y C    12.1135  -16.7553
            17  C1x C    12.7846  -15.5914
            18  C1a C    12.1169  -15.2085
            19  C1x C    12.7846  -17.1492
            20  C1x C    13.4523  -15.9819
            21  C1y C    13.4523  -16.7553
            22  O1a O    14.1165  -17.1348
            23  S2a S     5.4254  -13.6258
            24  C1b C     4.7612  -13.2352
            25  C1b C     4.0970  -13.6258
            26  N1b N     3.4293  -13.2352
            27  C5a C     2.7693  -13.6258
            28  C1b C     2.1016  -13.2352
            29  O5a O     2.7693  -14.3880
            30  C1b C     1.4374  -13.6258
            31  N1b N     0.7732  -13.2352
            32  C5a C     0.1096  -13.6258
            33  C1c C    -0.5581  -13.2352
            34  O5a O     0.1096  -14.3880
            35  C1d C    -1.7151  -13.6402
            36  O1a O    -0.5581  -12.4763
            37  C1b C    -2.3717  -13.2497
            38  C1a C    -1.7005  -14.2823
            39  C1a C    -1.7005  -12.8447
            40  O2b O    -3.0393  -13.6402
            41  P1b P    -3.8384  -13.6547
            42  O2c O    -3.8384  -12.0823
            43  O1c O    -3.8453  -14.5595
            44  O3b O    -4.6118  -13.6402
            45  P1b P    -3.8384  -10.4587
            46  O2b O    -2.6198  -10.4401
            47  O1c O    -3.8384   -9.6853
            48  O3b O    -4.6118  -10.4401
            49  C1b C    -1.5651   -9.9480
            50  C1y C    -0.8428  -10.1740
            51  C1y C    -0.6023  -10.9073
            52  O2x O    -0.2228   -9.7254
            53  C1y C     0.1822  -10.9073
            54  O2b O    -0.9962  -11.4547
            55  C1y C     0.4158  -10.1850
            56  O1a O     0.6349  -11.5315
            57  P1b P    -1.8133  -11.4547
            58  N4y N     0.7331   -8.8497
            59  O1c O    -1.7552  -10.7214
            60  O1c O    -2.5611  -11.4693
            61  O3b O    -1.8167  -12.2281
            62  C8y C    -0.6134   -8.8497
            63  C8x C     0.7331   -8.0763
            64  C8y C    -0.6134   -8.0763
            65  N5x N    -1.2845   -9.2436
            66  N5x N     0.0620   -7.6858
            67  C8y C    -1.2845   -7.6892
            68  C8x C    -1.9522   -8.8497
            69  N5x N    -1.9522   -8.0763
            70  N1a N    -1.2845   -6.9405
            71  C5a C     6.0875  -13.2417
            72  C1c C     6.7500  -13.6250
            73  C1b C     7.4125  -13.2417
            74  C1b C     8.0750  -13.6250
            75  C1a C     6.7458  -14.3875
            76  O5a O     6.0871  -12.4762
            77  C1b C     8.7333  -13.2458
            78  C1a C    10.0500  -13.2458
BOND        84
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     3   9 1 #Down
            8     4  10 1
            9     5  11 1
            10    5  12 1
            11    6  13 1
            12    6  14 1 #Up
            13    7  15 1
            14   11  16 1
            15   11  17 1
            16   11  18 1 #Down
            17   16  19 1
            18   17  20 1
            19   19  21 1
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   27  28 1
            25   27  29 2
            26   28  30 1
            27   30  31 1
            28   31  32 1
            29   32  33 1
            30   32  34 2
            31   33  35 1
            32   33  36 1
            33   35  37 1
            34   35  38 1
            35   35  39 1
            36   37  40 1
            37   40  41 1
            38   41  42 1
            39   41  43 1
            40   41  44 2
            41   42  45 1
            42   45  46 1
            43   45  47 1
            44   45  48 2
            45   46  49 1
            46   50  49 1 #Up
            47   50  51 1
            48   50  52 1
            49   51  53 1
            50   51  54 1 #Down
            51   52  55 1
            52   53  56 1 #Down
            53   54  57 1
            54   55  58 1 #Up
            55   57  59 1
            56   57  60 1
            57   57  61 2
            58   58  62 1
            59   58  63 1
            60   62  64 2
            61   62  65 1
            62   63  66 2
            63   64  67 1
            64   65  68 2
            65   67  69 2
            66   67  70 1
            67   53  55 1
            68   64  66 1
            69   68  69 1
            70   21  22 1 #Up
            71   23  71 1
            72    7  10 1
            73   71  72 1
            74    8  12 1
            75   72  73 1
            76   13  16 1
            77   73  74 1
            78   20  21 1
            79   72  75 1
            80   71  76 2
            81   74  77 1
            82   77  15 1
            83    1   2 1
            84   15  78 1


entry: C04645
formula: C40H68N5O31P
name:
--- 
- 6-(D-Glucose-1-phospho)-D-mannosylglycoprotein
- Glycoprotein 6-(D-glucose-1-phospho)-D-mannose

kcf:
ATOM        77
            1   C1y C     1.6276    0.6310
            2   C1y C     1.6310    0.1379
            3   O2a O     2.0414    0.8724
            4   O2x O     1.2000    0.8724
            5   C1y C     1.2069   -0.1034
            6   N1b N     2.0517   -0.1034
            7   C1y C     2.4621    1.1172
            8   C1y C     0.7793    0.6241
            9   C1y C     0.7828    0.1379
            10  O1a O     1.2069   -0.5897
            11  C5a C     2.0483   -0.6276
            12  C1y C     2.4586    1.6035
            13  C1y C     2.8862    0.8759
            14  C1b C     0.3586    0.8621
            15  O2a O     0.3621   -0.1034
            16  C1a C     2.4655   -0.8724
            17  O5a O     1.6276   -0.8724
            18  O2x O     2.8793    1.8517
            19  C1b C     2.0379    1.8414
            20  C1y C     3.3103    1.1172
            21  O1a O     2.8862    0.3897
            22  O1a O     0.3552    1.3483
            23  C1y C    -0.0517   -0.3483
            24  C1y C     3.3069    1.6069
            25  O1a O     2.0345    2.3276
            26  N1b N     3.7310    0.8759
            27  O2x O    -0.4793   -0.1069
            28  C1y C    -0.0621   -0.8586
            29  N1b N     3.7241    1.8552
            30  C5a C     3.7310    0.3897
            31  C1y C    -0.9000   -0.3552
            32  C1y C    -0.4724   -1.0828
            33  O1a O     0.3724   -1.0828
            34  C5a C     4.1448    1.6138
            35  C1a C     4.1517    0.1483
            36  O5a O     3.3103    0.1483
            37  C1b C    -1.3207   -0.1138
            38  C1y C    -0.8966   -0.8379
            39  O1a O    -0.4724   -1.5690
            40  C1b C     4.5655    1.8586
            41  O5a O     4.1483    1.1276
            42  O2a O    -1.7414   -0.3414
            43  O1a O    -1.3172   -1.0828
            44  C1c C     4.9862    1.6207
            45  C1y C    -2.1621   -0.5862
            46  N1b N     4.9897    1.1345
            47  C5a C     5.4035    1.8655
            48  O2x O    -2.5862   -0.3414
            49  C1y C    -2.1621   -1.0690
            50  C5a C     5.4103    0.8931
            51  N1a N     5.4103    2.3310
            52  O5a O     5.8241    1.6241
            53  C1y C    -3.0069   -0.5862
            54  C1y C    -2.5862   -1.3138
            55  O1a O    -1.7655   -1.4310
            56  C1a C     5.8276    1.1414
            57  O5a O     5.4138    0.4103
            58  C1y C    -3.0069   -1.0690
            59  C1b C    -3.4207   -0.3414
            60  O1a O    -2.5862   -1.7966
            61  O1a O    -3.4207   -1.3138
            62  O2b O    -3.7931   -0.6552
            63  P1b P    -4.2793   -0.6552
            64  O2b O    -4.7621   -0.6552
            65  O1c O    -4.2793   -0.1690
            66  O3b O    -4.2793   -1.1379
            67  C1y C    -5.1828   -0.9000
            68  O2x O    -5.6069   -0.6586
            69  C1y C    -5.1828   -1.3897
            70  C1y C    -6.0276   -0.9000
            71  C1y C    -5.6069   -1.6379
            72  O1a O    -4.7621   -1.6310
            73  C1y C    -6.0276   -1.3897
            74  C1b C    -6.4483   -0.6586
            75  O1a O    -5.6103   -2.1207
            76  O1a O    -6.4483   -1.6310
            77  O1a O    -6.4483   -0.1724
BOND        81
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1
            24   19  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1 #Up
            37   31  38 1
            38   32  39 1 #Up
            39   34  40 1
            40   34  41 2
            41   37  42 1
            42   38  43 1 #Down
            43   40  44 1
            44   45  42 1 #Up
            45   44  46 1 #Up
            46   44  47 1
            47   45  48 1
            48   45  49 1
            49   46  50 1
            50   47  51 1
            51   47  52 2
            52   48  53 1
            53   49  54 1
            54   49  55 1 #Up
            55   50  56 1
            56   50  57 2
            57   53  58 1
            58   53  59 1 #Up
            59   54  60 1 #Up
            60   58  61 1 #Down
            61   59  62 1
            62   62  63 1
            63   63  64 1
            64   63  65 1
            65   63  66 2
            66   67  64 1 #Up
            67   67  68 1
            68   67  69 1
            69   68  70 1
            70   69  71 1
            71   69  72 1 #Down
            72   70  73 1
            73   70  74 1 #Up
            74   71  75 1 #Up
            75   73  76 1 #Down
            76   74  77 1
            77    8   9 1
            78   20  24 1
            79   32  38 1
            80   54  58 1
            81   71  73 1


entry: C04646
name: --- - 9-(5-Phospho-1-ribofuranosyl)-6-mercaptopurine
formula: C10H13N4O7PS
kcf:
ATOM        23
            1   N4y N    21.1943  -13.6201
            2   C8y C    19.8745  -13.1969
            3   C1y C    20.1639  -15.7388
            4   C8x C    22.0027  -12.5087
            5   C8y C    19.8745  -11.8076
            6   N5x N    18.6684  -13.8979
            7   O2x O    19.0463  -14.9367
            8   C1y C    19.7409  -17.0523
            9   N5x N    21.1943  -11.3846
            10  C8y C    18.6684  -11.1192
            11  C8x C    17.4811  -13.1969
            12  C1y C    17.9475  -15.7388
            13  C1y C    18.3643  -17.0523
            14  O1a O    20.5492  -18.0937
            15  N5x N    17.4811  -11.8076
            16  S1a S    18.6621   -9.8890
            17  C1b C    16.6403  -15.3094
            18  O1a O    17.5495  -18.0873
            19  O2b O    16.3623  -13.9643
            20  P1b P    14.9794  -13.9579
            21  O1c O    13.6090  -13.9579
            22  O1c O    14.9794  -12.5877
            23  O3b O    14.9730  -15.3347
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: C04648
name: --- - Glycoprotein alpha-L-fucosyl-(1,2)-D-galactose - alpha-L-Fucosyl-(1->2)-D-galactosyl-R
formula: C12H21O10R
kcf:
ATOM        23
            1   C1y C     4.6264  -11.3393
            2   O2a O     5.2781  -11.7152
            3   C1y C     3.9712  -11.7152
            4   C1y C     4.6264  -10.5876
            5   C1y C     5.9264  -12.0911
            6   C1y C     3.3195  -11.3393
            7   O1a O     3.9712  -12.4635
            8   O2x O     3.9712  -10.2152
            9   O2a O     5.2747  -10.2152
            10  C1y C     5.9264  -12.8497
            11  O2x O     6.5850  -11.7152
            12  C1y C     3.3195  -10.5876
            13  O1a O     2.6781  -11.7152
            14  C1y C     6.5850  -13.2324
            15  O1a O     5.2747  -13.2221
            16  C1y C     7.2333  -12.0911
            17  C1b C     2.6781  -10.2152
            18  C1y C     7.2333  -12.8497
            19  O1a O     6.5850  -13.9842
            20  C1a C     7.8816  -11.7152
            21  O1a O     2.1023  -10.6980
            22  O1a O     7.8850  -13.2221
            23  R   R     6.2125  -10.2000
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13   10  14 1
            14   10  15 1 #Down
            15   11  16 1
            16   12  17 1 #Up
            17   14  18 1
            18   14  19 1 #Up
            19   16  20 1 #Up
            20   17  21 1
            21   18  22 1 #Up
            22    8  12 1
            23   16  18 1
            24    9  23 1


entry: C04649
name: --- - Heparan sulfate N-acetyl-alpha-D-glucosaminide
formula: C8H14NO6(C12H19NO19S3)n
kcf:
ATOM        51
            1   C1y C     0.0483    0.2586
            2   C1y C     0.0483   -0.5310
            3   O2a O     0.8138    1.0035
            4   O2x O    -0.6448    0.6517
            5   C1y C    -0.6448   -0.9276
            6   O2a O     0.6793   -1.0069
            7   C1y C     1.6690    1.4828
            8   C1y C    -1.3138    0.2586
            9   C1y C    -1.3138   -0.5310
            10  O1a O    -0.6345   -1.7759
            11  S4a S     1.4759   -1.0069
            12  C1y C     1.6690    2.2690
            13  C1y C     2.3379    1.0828
            14  C6a C    -2.0000    0.6483
            15  O2a O    -2.4621   -1.3966
            16  O1d O     1.4897   -1.9172
            17  O3c O     2.2379   -1.0000
            18  O3c O     1.4724   -0.0621
            19  O2x O     2.3379    2.6621
            20  C1b C     0.9828    2.6621
            21  C1y C     3.0345    1.4828
            22  O1a O     2.3517    0.2517
            23  O6a O    -2.6862    0.2552
            24  O6a O    -2.0069    1.4414
            25  C1y C    -3.1448   -1.7897
            26  C1y C     3.0345    2.2690
            27  O2a O     0.1931    2.6655
            28  N1b N     3.7207    1.0828
            29  C1y C    -3.1448   -2.5828
            30  O2x O    -3.8379   -1.3966
            31  O1a O     4.0862    2.6621
            32  S4a S    -0.5966    2.6655
            33  S4a S     4.7483    1.0448
            34  C1y C    -3.8379   -2.9793
            35  N1b N    -2.1483   -3.1621
            36  C1y C    -4.5207   -1.7897
            37  Z   *     5.8793    3.4828
            38  O1d O    -0.5862    1.8690
            39  O3c O    -0.5966    3.4517
            40  O3c O    -1.3862    2.6655
            41  O1d O     4.7172    0.2448
            42  O3c O     5.5414    1.0448
            43  O3c O     4.7483    1.8345
            44  C1y C    -4.5207   -2.5828
            45  O1a O    -3.8138   -3.8724
            46  C5a C    -1.4690   -3.5655
            47  C1b C    -5.1966   -1.3966
            48  O1a O    -5.1966   -2.9793
            49  C1a C    -1.4828   -4.3517
            50  O5a O    -0.7828   -3.1759
            51  O1a O    -5.8035   -1.9069
BOND        53
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14    9  15 1
            15   11  16 1
            16   11  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1
            23   14  24 2
            24   25  15 1 #Down
            25   19  26 1
            26   20  27 1
            27   21  28 1 #Down
            28   25  29 1
            29   25  30 1
            30   26  31 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1 #Down
            35   30  36 1
            36   31  37 1
            37   32  38 1
            38   32  39 2
            39   32  40 2
            40   33  41 1
            41   33  42 2
            42   33  43 2
            43   34  44 1
            44   34  45 1 #Up
            45   35  46 1
            46   36  47 1 #Up
            47   44  48 1 #Down
            48   46  49 1
            49   46  50 2
            50   47  51 1
            51    8   9 1
            52   21  26 1
            53   36  44 1


entry: C04650
name: --- - L-2-Amino-4-(hydroxymethylphosphinyl)butanoate
formula: C5H12NO4P
kcf:
ATOM        11
            1   C1b C     0.2172    0.2034
            2   C1b C    -0.4310   -0.1759
            3   C1c C     0.8655   -0.1724
            4   P1a P    -1.3552    0.1931
            5   C6a C     1.5138    0.2034
            6   N1a N     0.8655   -0.9241
            7   C1b C    -2.0000   -0.1862
            8   O3b O    -1.3621    0.9759
            9   O6a O     2.1655   -0.1724
            10  O6a O     1.5138    0.9517
            11  O1a O    -1.9931   -0.8966
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: C04652
formula: C43H77N3O20P2
name:
--- 
- UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine
- UDP-2,3-bis(beta-hydroxymyristoyl)-D-glucosamine
- UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine

kcf:
ATOM        68
            1   C1y C    -1.5000    0.4448
            2   C1y C    -1.5000    1.1966
            3   C1y C    -2.1552    0.0655
            4   N1b N    -0.8586    0.0759
            5   O2x O    -2.1552    1.5690
            6   O2b O    -0.6759    1.8069
            7   C1y C    -2.7966    0.4448
            8   O7a O    -2.1552   -0.6759
            9   C5a C    -0.8621   -0.6655
            10  C1y C    -2.7966    1.1966
            11  P1b P     0.0724    1.8035
            12  O1a O    -3.4448    0.0759
            13  C7a C    -2.1690   -1.4138
            14  C1b C    -0.2172   -1.0379
            15  O5a O    -1.5035   -1.0414
            16  C1b C    -3.4414    1.5690
            17  O2c O     0.8138    1.8035
            18  O1c O     0.0724    2.5483
            19  O3b O     0.0724    1.0621
            20  C1b C    -2.7966   -1.7931
            21  O7a O    -1.5069   -1.7931
            22  C1c C     0.4276   -0.6655
            23  O1a O    -3.4414    2.3138
            24  P1b P     1.5586    1.8035
            25  C1c C    -3.4414   -1.4207
            26  C1b C     1.0724   -1.0379
            27  O1a O     0.4276    0.0759
            28  O2b O     2.3034    1.8035
            29  O1c O     1.5586    2.5483
            30  O3b O     1.5586    1.0621
            31  C1b C    -4.0862   -1.7931
            32  O1a O    -3.4414   -0.6759
            33  C1b C     1.7172   -0.6655
            34  C1b C     2.4621    1.0759
            35  C1b C    -4.7276   -1.4207
            36  C1b C     2.3621   -1.0379
            37  C1y C     3.1724    0.8483
            38  C1b C    -5.3724   -1.7931
            39  C1b C     3.0069   -0.6655
            40  O2x O     3.7655    1.2793
            41  C1y C     3.4138    0.1379
            42  C1b C    -6.0172   -1.4207
            43  C1b C     3.6517   -1.0379
            44  C1y C     4.3759    0.8345
            45  C1y C     4.1552    0.1379
            46  O1a O     2.7793   -0.3103
            47  C1b C    -6.6621   -1.7931
            48  C1b C     3.6517   -1.7828
            49  N4y N     4.9586    2.0448
            50  O1a O     4.5966   -0.4621
            51  C1b C    -6.6621   -2.5345
            52  C1b C     3.0069   -2.1552
            53  C8y C     4.3172    2.4276
            54  C8x C     5.6138    2.4276
            55  C1b C    -6.0172   -2.9069
            56  C1b C     2.3621   -1.7828
            57  N4x N     4.3172    3.1828
            58  O5x O     3.6690    2.0586
            59  C8x C     5.6138    3.1828
            60  C1b C    -5.3724   -2.5345
            61  C1b C     1.7172   -2.1552
            62  C8y C     4.9621    3.5517
            63  C1b C    -4.7276   -2.9069
            64  C1b C     1.0724   -1.7828
            65  O5x O     4.9586    4.2966
            66  C1b C    -4.0862   -2.5345
            67  C1a C     0.4276   -2.1552
            68  C1a C    -3.4414   -2.9069
BOND        70
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   11  17 1
            17   11  18 1
            18   11  19 2
            19   13  20 1
            20   13  21 2
            21   14  22 1
            22   16  23 1
            23   17  24 1
            24   20  25 1
            25   22  26 1
            26   22  27 1
            27   24  28 1
            28   24  29 1
            29   24  30 2
            30   25  31 1
            31   25  32 1
            32   26  33 1
            33   28  34 1
            34   31  35 1
            35   33  36 1
            36   37  34 1 #Up
            37   35  38 1
            38   36  39 1
            39   37  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   41  45 1
            45   41  46 1 #Down
            46   42  47 1
            47   43  48 1
            48   44  49 1 #Up
            49   45  50 1 #Down
            50   47  51 1
            51   48  52 1
            52   49  53 1
            53   49  54 1
            54   51  55 1
            55   52  56 1
            56   53  57 1
            57   53  58 2
            58   54  59 2
            59   55  60 1
            60   56  61 1
            61   57  62 1
            62   60  63 1
            63   61  64 1
            64   62  65 2
            65   63  66 1
            66   64  67 1
            67   66  68 1
            68    7  10 1
            69   44  45 1
            70   59  62 1


entry: C04654
name: --- - (13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate
formula: C20H32O5
kcf:
ATOM        25
            1   C1y C    13.9043  -13.4469
            2   C1y C    13.8977  -14.8590
            3   C5x C    12.5636  -13.0067
            4   C1b C    15.1217  -12.7411
            5   C1y C    12.5441  -15.2863
            6   C2b C    15.1154  -15.5648
            7   C1x C    11.7346  -14.1336
            8   O5x O    12.1361  -11.6660
            9   C1b C    16.3460  -13.4340
            10  O1a O    11.9573  -16.4806
            11  C2b C    16.3264  -14.8524
            12  C1b C    17.5636  -12.7281
            13  C5a C    17.5507  -15.5584
            14  C1b C    18.8576  -13.4210
            15  C1b C    18.7681  -14.8524
            16  O5a O    17.5507  -16.9639
            17  C1b C    19.9987  -12.7152
            18  C1b C    19.9858  -15.5584
            19  C1b C    21.3458  -13.3239
            20  C1b C    21.2098  -14.8524
            21  C6a C    22.4404  -12.7022
            22  C1b C    22.4274  -15.5584
            23  O6a O    23.6644  -13.4017
            24  O6a O    22.4482  -11.4198
            25  C1a C    23.7151  -14.9224
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: C04655
name: --- - (2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate
formula: C16H28O7
kcf:
ATOM        23
            1   C1d C    19.8767  -14.7565
            2   C1c C    19.1660  -15.1698
            3   C1b C    20.5917  -15.1698
            4   C6a C    19.8767  -13.9332
            5   O1a O    19.1591  -14.3397
            6   C1b C    18.4475  -14.7565
            7   C6a C    19.1660  -15.9931
            8   C6a C    21.3100  -14.7565
            9   O6a O    20.5952  -13.5233
            10  O6a O    19.1625  -13.5233
            11  C1b C    17.7367  -15.1698
            12  O6a O    18.4475  -16.4065
            13  O6a O    19.8767  -16.4065
            14  O6a O    22.0208  -15.1733
            15  O6a O    21.3025  -13.9332
            16  C1b C    17.0184  -14.7565
            17  C1b C    16.3034  -15.1698
            18  C1b C    15.5927  -14.7565
            19  C1b C    14.8742  -15.1698
            20  C1b C    14.1635  -14.7565
            21  C1b C    13.4486  -15.1698
            22  C1b C    12.7302  -14.7565
            23  C1a C    12.0194  -15.1698
BOND        22
            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 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14    8  15 2
            15   11  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


entry: C04656
name: --- - 1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R
formula: C14H24NO11R
kcf:
ATOM        27
            1   C1y C     0.3586    0.1621
            2   C1y C     1.0172    0.5448
            3   O2a O     0.3552   -0.5862
            4   C1y C    -0.2897    0.5448
            5   C1y C     1.0172    1.3035
            6   N1b N     1.6655    0.1724
            7   C1y C    -0.2931   -0.9621
            8   C1y C    -0.2897    1.3035
            9   O1a O    -0.9414    0.1724
            10  O2x O     0.3586    1.6793
            11  O2a O     1.6655    1.6793
            12  C5a C     2.5621    0.5517
            13  O2x O    -0.9483   -0.5897
            14  C1y C    -0.2931   -1.7207
            15  C1b C    -0.9414    1.6793
            16  R   R     1.6621    2.4310
            17  C1a C     3.2103    0.1759
            18  O5a O     2.5586    1.3000
            19  C1y C    -1.6000   -0.9621
            20  C1y C    -0.9483   -2.1069
            21  O1a O     0.3586   -2.0966
            22  O1a O    -0.9414    2.4276
            23  C1y C    -1.6000   -1.7207
            24  C1b C    -2.2483   -0.5897
            25  O1a O    -0.9517   -2.8552
            26  O1a O    -2.2517   -2.0931
            27  O1a O    -2.2483    0.1621
BOND        28
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   20  25 1 #Up
            25   23  26 1 #Up
            26   24  27 1
            27    8  10 1
            28   20  23 1


entry: C04657
formula: C14H24NO11R
name:
--- 
- 1,4-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R
- 1,4-beta-Galactosyl-N-acetyl-D-glucosaminyl-R

kcf:
ATOM        27
            1   C1y C    17.5177  -13.4986
            2   C1y C    17.5177  -12.1029
            3   C1y C    18.7169  -14.2028
            4   O2a O    16.3187  -14.1837
            5   O2x O    18.7169  -11.4113
            6   C1b C    16.3251  -11.4113
            7   C1y C    19.9222  -13.4986
            8   O1a O    18.7105  -15.5796
            9   C1y C    15.1259  -14.8753
            10  C1y C    19.9222  -12.1029
            11  O1a O    16.3251  -10.0283
            12  N1b N    21.1214  -14.3237
            13  O2x O    13.9142  -14.1837
            14  C1y C    15.1259  -16.2710
            15  O2a O    21.1149  -11.4050
            16  C5a C    22.7645  -13.4859
            17  C1y C    12.7215  -14.8753
            18  C1y C    13.9142  -16.9753
            19  O1a O    16.3251  -16.9561
            20  R   R    21.1149  -10.0283
            21  C1a C    23.9635  -14.3175
            22  O5a O    22.7581  -12.1729
            23  C1y C    12.7215  -16.2710
            24  C1b C    11.5224  -14.1837
            25  O1a O    13.9142  -18.3583
            26  O1a O    11.5224  -16.9561
            27  O1a O    11.5224  -12.8072
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1 #Up
            25   23  26 1 #Up
            26   24  27 1
            27    7  10 1
            28   18  23 1


entry: C04660
name: --- - 3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate
formula: C21H43N7O17P2
kcf:
ATOM        47
            1   C1y C    29.6119  -21.0463
            2   C1y C    30.0202  -19.7972
            3   C1y C    28.3023  -21.0463
            4   O2a O    31.2875  -22.1457
            5   O2a O    31.5519  -18.4397
            6   O2x O    28.9512  -19.0344
            7   C1y C    27.9061  -19.7972
            8   C1b C    26.9992  -21.7732
            9   C1y C    30.2064  -24.2177
            10  C1y C    31.5218  -16.8179
            11  C1a C    26.6627  -19.3887
            12  O1a O    25.8758  -21.1064
            13  C1y C    30.2064  -25.5390
            14  O2x O    29.0591  -23.5632
            15  C1y C    30.3925  -16.1513
            16  C1y C    32.6690  -16.1513
            17  C1y C    29.0591  -26.2058
            18  C1y C    27.9300  -24.2177
            19  C1y C    30.3925  -14.8299
            20  N1b N    28.5668  -16.9680
            21  C1y C    32.6690  -14.8299
            22  O1a O    33.7982  -16.8000
            23  C1y C    27.9300  -25.5390
            24  O2b O    29.0591  -27.5152
            25  C1b C    26.8009  -23.5632
            26  C1y C    31.5218  -14.1751
            27  O1a O    29.4783  -14.0989
            28  C2c C    27.4375  -16.3134
            29  O2b O    33.7982  -14.1692
            30  O1a O    26.7947  -26.1879
            31  O1a O    25.6656  -24.2177
            32  N1b N    31.5158  -12.8658
            33  N1a N    26.3024  -16.9620
            34  N2a N    27.4435  -15.0042
            35  C2c C    30.3867  -12.2171
            36  N2a N    30.3806  -10.9138
            37  N1a N    29.2574  -12.8718
            38  N1b N    31.4107  -26.2321
            39  C1a C    32.6173  -25.5329
            40  P1b P    35.1950  -14.1692
            41  O1c O    36.5919  -14.1692
            42  O1c O    35.1950  -15.5661
            43  O3b O    35.1950  -12.7724
            44  P1b P    29.0591  -28.9152
            45  O1c O    30.4591  -28.9152
            46  O1c O    27.6591  -28.9152
            47  O3b O    29.0591  -30.3152
BOND        49
            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
            42   29  40 1
            43   40  41 1
            44   40  42 1
            45   40  43 2
            46   24  44 1
            47   44  45 1
            48   44  46 1
            49   44  47 2


entry: C04661
formula: C24H40O5
name:
--- 
- 3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate
- 3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid

kcf:
ATOM        29
            1   C1y C    17.1138  -15.8699
            2   C1y C    18.3160  -15.1660
            3   C1y C    15.9116  -15.1784
            4   C1y C    17.0889  -17.2713
            5   C1z C    18.3160  -13.7831
            6   C1x C    20.7141  -15.1784
            7   C1z C    14.7281  -15.8761
            8   C1x C    15.8992  -13.7956
            9   C1x C    15.9241  -17.9379
            10  O1a O    18.2600  -17.9567
            11  C1y C    19.5244  -13.0855
            12  C1y C    17.1013  -13.0917
            13  C1a C    17.7124  -12.2820
            14  C1x C    20.7205  -13.7895
            15  C1y C    14.7281  -17.2466
            16  C1x C    13.5384  -15.1972
            17  C1a C    14.3668  -14.5680
            18  C1c C    19.5244  -11.5238
            19  O1a O    16.5364  -12.3436
            20  C1x C    13.5384  -17.9379
            21  C1x C    12.3673  -15.8761
            22  C1b C    20.7017  -10.8511
            23  C1a C    18.3533  -10.7686
            24  C1y C    12.3673  -17.2466
            25  C1b C    21.8728  -11.5301
            26  O1a O    11.1900  -17.9193
            27  C6a C    23.0500  -10.8574
            28  O6a O    24.2148  -11.5426
            29  O6a O    23.0500   -9.5693
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     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1 #Up
            18   12  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1


entry: C04662
name: --- - 4-Deoxy-alpha-L-erythro-hex-4-enopyranuronoside
formula: C6H7O6R
kcf:
ATOM        13
            1   C2y C    16.4916  -13.4701
            2   C2x C    16.4916  -14.8802
            3   O2x O    17.6967  -12.7713
            4   C6a C    15.2866  -12.7713
            5   C1y C    17.6967  -15.5918
            6   C1y C    18.9212  -13.4701
            7   C1y C    18.9212  -14.8802
            8   O1a O    17.6967  -16.9830
            9   O2a O    20.1264  -12.7648
            10  O1a O    20.1329  -15.5727
            11  O6a O    14.0888  -13.4598
            12  O6a O    15.2890  -11.3486
            13  R   R    21.3262  -13.4480
BOND        13
            1     1   2 2
            2     1   3 1
            3     4   1 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 1 #Up
            8     6   9 1 #Up
            9     7  10 1 #Up
            10    6   7 1
            11    4  11 1
            12    4  12 2
            13    9  13 1


entry: C04663
name: --- - 5-Amino-1-ribofuranosylimidazole-4-carboxyamide
formula: C9H14N4O6
kcf:
ATOM        19
            1   C1y C    18.6378  -15.8059
            2   N4y N    19.4991  -13.8530
            3   O2x O    17.5848  -15.0562
            4   C1y C    18.2392  -17.0436
            5   C8y C    18.3866  -13.2044
            6   C8x C    20.6178  -13.2044
            7   C1y C    16.5434  -15.8059
            8   C1y C    16.9362  -17.0436
            9   O1a O    19.0007  -18.0908
            10  C8y C    18.3866  -11.9134
            11  N1a N    17.2621  -13.8471
            12  N5x N    20.6178  -11.9134
            13  C1b C    15.3118  -15.4013
            14  O1a O    16.1687  -18.0908
            15  N1b N    17.1549  -10.9019
            16  O1a O    14.9800  -14.4141
            17  C6a C    15.9055  -11.2351
            18  O6a O    15.5723  -12.4904
            19  O6a O    14.9951  -10.3187
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 2
            19    7   8 1
            20   10  12 1


entry: C04665
name: --- - Co-Methyl-Co-5-hydroxybenzimidazolylcob(I)amide
formula: C60H89CoN13O15P
kcf:
ATOM        90
            1   Z   Co   -0.0586    1.4345 #+
            2   N1y N     0.4931    0.7069
            3   N1y N     0.5310    2.1103
            4   N1y N    -0.5414    2.1069
            5   N1y N    -0.5414    0.7000
            6   N1y N    -1.7414   -2.7759
            7   C1a C    -3.8483    0.7310
            8   C1y C     0.5069    0.1034
            9   C1y C     1.1172    0.9069
            10  C2y C     0.5069    2.7172
            11  C1y C     1.1138    1.9483
            12  C1y C    -0.5345    2.7207
            13  C2y C    -1.1172    1.9379
            14  C2y C    -0.5414    0.1000
            15  C1y C    -1.1138    0.8966
            16  C8y C    -1.8655   -3.3690
            17  C1x C    -1.1414   -2.7138
            18  C1z C     1.0724   -0.0793
            19  C2y C    -0.0207   -0.2034
            20  C1y C     1.4276    0.4138
            21  C1x C     1.4138    1.4310
            22  C1y C     1.0759    2.9276
            23  C2y C    -0.0103    3.0207
            24  C1z C     1.4517    2.4483
            25  C1z C    -1.1000    2.9138
            26  C1y C    -1.4655    2.4241
            27  C2x C    -1.4138    1.4138
            28  C1y C    -1.1172   -0.0862
            29  C1z C    -1.4724    0.4069
            30  C8y C    -1.3448   -3.6724
            31  C8x C    -2.3931   -3.6724
            32  N1y N    -0.9000   -3.2655
            33  C1b C     1.2690   -0.6517
            34  C1a C     0.7862   -0.4276
            35  C1a C    -0.0310   -0.9172
            36  C1b C     2.0310    0.4000
            37  C1b C     1.2448    3.5069
            38  C1a C    -0.0103    3.6241
            39  C1b C     2.0552    2.4724
            40  C1a C     1.7483    1.9345
            41  C1b C    -1.2828    3.4897
            42  C1a C    -0.8034    3.4379
            43  C1b C    -1.8931    2.0035
            44  C1b C    -1.3103   -0.6552
            45  C1a C    -2.0759    0.4103
            46  C1a C    -1.6862   -0.1483
            47  C8x C    -1.3483   -4.2759
            48  C8x C    -2.3931   -4.2759
            49  C1y C    -0.3379   -2.9655
            50  C1b C     0.8793   -1.1035
            51  C5a C     2.3172   -0.1276
            52  C1b C     0.8276    3.9379
            53  C5a C     2.3414    3.0035
            54  C5a C    -1.8690    3.6207
            55  C5a C    -2.4759    2.1655
            56  C1b C    -1.8966   -0.7793
            57  C8y C    -1.8655   -4.5759
            58  C1y C    -0.1552   -3.5414
            59  O2x O     0.1448   -2.6103
            60  C5a C     1.0690   -1.6724
            61  N1a N     2.9241   -0.1414
            62  O5a O     2.0000   -0.6448
            63  C5a C     0.9931    4.5103
            64  N1a N     2.9483    3.0207
            65  O5a O     2.0276    3.5138
            66  N1a N    -2.2552    3.4517
            67  O5a O    -2.0552    4.1862
            68  N1a N    -2.9069    1.7448
            69  O5a O    -2.6276    2.7483
            70  C5a C    -2.0897   -1.3483
            71  O1a O    -1.8655   -5.1759
            72  C1y C     0.4483   -3.5414
            73  O1a O    -0.3103   -4.1759
            74  C1y C     0.6379   -2.9655
            75  N1b N     1.6586   -1.7931
            76  O5a O     0.6655   -2.1276
            77  N1a N     1.5793    4.6621
            78  O5a O     0.5793    4.9517
            79  N1a N    -2.6793   -1.4724
            80  O5a O    -1.6897   -1.8035
            81  O2b O     1.6655   -3.9966
            82  C1b C     1.0966   -2.9310
            83  C1b C     1.8552   -2.3621
            84  P1b P     2.2069   -3.4759
            85  O1a O     1.1517   -2.2828
            86  C1c C     2.4448   -2.4828
            87  O2b O     2.6345   -3.0517
            88  O3b O     2.6345   -3.9034
            89  O0  O     1.7793   -3.0517 #-
            90  C1a C     2.8414   -2.0276
BOND        101
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 1
            8     2   9 1
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 1
            13    5  14 1
            14    5  15 1
            15    6  16 1
            16    6  17 1
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20    9  21 1
            21   10  22 1
            22   10  23 2
            23   11  24 1
            24   12  25 1
            25   13  26 1
            26   13  27 2
            27   14  28 1
            28   15  29 1
            29   16  30 2
            30   16  31 1
            31   17  32 1
            32   18  33 1
            33   18  34 1
            34   19  35 1
            35   20  36 1
            36   22  37 1
            37   23  38 1
            38   24  39 1
            39   24  40 1
            40   25  41 1
            41   25  42 1
            42   26  43 1
            43   28  44 1
            44   29  45 1
            45   29  46 1
            46   30  47 1
            47   31  48 2
            48   49  32 1 #Up
            49   33  50 1
            50   36  51 1
            51   37  52 1
            52   39  53 1
            53   41  54 1
            54   43  55 1
            55   44  56 1
            56   47  57 2
            57   49  58 1
            58   49  59 1
            59   50  60 1
            60   51  61 1
            61   51  62 2
            62   52  63 1
            63   53  64 1
            64   53  65 2
            65   54  66 1
            66   54  67 2
            67   55  68 1
            68   55  69 2
            69   56  70 1
            70   57  71 1
            71   58  72 1
            72   58  73 1 #Up
            73   59  74 1
            74   60  75 1
            75   60  76 2
            76   63  77 1
            77   63  78 2
            78   70  79 1
            79   70  80 2
            80   72  81 1 #Up
            81   74  82 1 #Down
            82   75  83 1
            83   81  84 1
            84   82  85 1
            85   83  86 1
            86   84  87 1
            87   84  88 2
            88   84  89 1
            89   86  90 1
            90   11  21 1
            91   12  23 1
            92   14  19 2
            93   15  27 1
            94   18  20 1
            95   22  24 1
            96   25  26 1
            97   28  29 1
            98   30  32 1
            99   48  57 1
            100  72  74 1
            101  86  87 1


entry: C04666
formula: C6H11N2O6P
name:
--- 
- D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate
- D-erythro-Imidazole-glycerol 3-phosphate
- D-erythro-Imidazole-glycerol phosphate

kcf:
ATOM        15
            1   C8y C    11.9065  -10.4384
            2   C1c C    11.2030  -10.0349
            3   C8x C    11.9065  -11.1763
            4   N5x N    13.1892  -10.4384
            5   C1c C    10.4961  -10.4384
            6   N4x N    12.5444  -11.5453
            7   C8x C    13.1892  -11.1763
            8   C1b C     9.7961  -10.0349
            9   O2b O     9.0892  -10.4384
            10  O1a O    11.2039   -9.2099
            11  O1a O    10.4944  -11.2634
            12  P1b P     8.2625  -10.4375
            13  O1c O     8.2583   -9.6125
            14  O1c O     7.4375  -10.4375
            15  O3b O     8.2583  -11.2625
BOND        15
            1     4   7 2
            2     5   8 1
            3     8   9 1
            4     6   7 1
            5     2  10 1 #Up
            6     1   2 1
            7     5  11 1 #Down
            8     1   3 2
            9     9  12 1
            10    1   4 1
            11   12  13 1
            12    2   5 1
            13   12  14 1
            14    3   6 1
            15   12  15 2


entry: C04667
name: --- - N-Acetyl-D-glucosaminyl-poly(ribitol phosphate)
formula: (C13H24NO12P)n
kcf:
ATOM        29
            1   C1y C    -0.0793    0.6345
            2   C1y C    -0.7793    1.0483
            3   O2a O    -0.0862   -0.2586
            4   O2x O     0.6241    1.0414
            5   C1y C    -0.7793    1.8586
            6   N1b N    -1.5345    0.5655
            7   C1c C    -0.0621   -1.0586
            8   C1y C     0.6310    1.8448
            9   C1y C    -0.0724    2.2586
            10  O1a O    -1.4724    2.2690
            11  C5a C    -2.4345    1.0414
            12  C1b C     0.6241   -1.4690
            13  C1c C    -0.7655   -1.4586
            14  C1b C     1.2759    2.2448
            15  O1a O    -0.0724    3.0552
            16  C1a C    -3.1276    0.6414
            17  O5a O    -2.4276    1.8448
            18  O2b O     1.3207   -1.0655
            19  C1c C    -1.4586   -1.0552
            20  O1a O    -0.7517   -2.3586
            21  O1a O     2.1690    1.7103
            22  P1b P     2.1276   -1.0621
            23  C1a C    -2.1552   -1.4517
            24  O1a O    -1.4379   -0.2966
            25  O1c O     2.9207   -1.0621
            26  O1c O     2.1241   -0.2552
            27  O3b O     2.1241   -1.8724
            28  Z   *    -3.1379   -1.0310
            29  Z   *     4.4793   -1.4724
BOND        29
            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    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 1
            20   14  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   22  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   25  29 1
            29    8   9 1


entry: C04670
name: --- - (1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate
formula: C7H10O4
kcf:
ATOM        11
            1   C1y C    17.1357  -13.1028
            2   C1x C    18.3596  -13.8013
            3   C1x C    15.9309  -13.8013
            4   C6a C    17.1357  -11.7058
            5   C5x C    18.3596  -15.2111
            6   C1x C    15.9309  -15.2111
            7   O6a O    18.3405  -11.0138
            8   O6a O    15.9246  -11.0201
            9   C1y C    17.1357  -15.9225
            10  O5x O    19.5709  -15.9032
            11  O1a O    17.1357  -17.3131
BOND        11
            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
            9     5  10 2
            10    9  11 1 #Up
            11    6   9 1


entry: C04671
name: --- - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate
formula: C20H32O5
kcf:
ATOM        25
            1   C1y C    14.0010  -13.7719
            2   C1y C    13.9946  -15.1740
            3   C5x C    12.6695  -13.3345
            4   C1b C    15.2231  -13.0836
            5   C1y C    12.6567  -15.5986
            6   C1b C    15.2039  -15.8752
            7   C1x C    11.8464  -14.4665
            8   O5x O    12.2386  -12.0031
            9   C2b C    16.4323  -13.7848
            10  O1a O    12.2129  -16.7135
            11  C1b C    16.4129  -15.1740
            12  C2b C    17.8281  -13.7911
            13  C5a C    17.6287  -15.8752
            14  C1b C    19.0437  -13.0901
            15  C1b C    18.8378  -15.1740
            16  O5a O    17.6287  -17.2710
            17  C1b C    20.2529  -13.7911
            18  C1b C    20.0535  -15.8752
            19  C1b C    21.4685  -13.0773
            20  C1b C    21.2626  -15.1740
            21  C6a C    21.4814  -11.6750
            22  C1b C    22.4719  -15.8752
            23  O6a O    20.2722  -10.9675
            24  O6a O    22.7035  -10.9932
            25  C1a C    23.6875  -15.1740
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: C04672
formula: C18H28O3
name:
--- 
- (9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid
- (9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate
- 12,13(S)-EOT

kcf:
ATOM        21
            1   C2y C    13.0274  -15.6740
            2   C1y C    14.4207  -15.6740
            3   O2x O    13.7874  -16.9407
            4   C2b C    11.6340  -14.7873
            5   C1b C    15.6875  -15.0407
            6   C2b C    11.6340  -13.3940
            7   C2b C    16.8275  -15.6740
            8   C2b C    12.9007  -12.7606
            9   C1b C    14.0407  -13.3940
            10  C1b C    15.3074  -12.7606
            11  C1b C    16.5742  -13.3940
            12  C1b C    17.7142  -12.7606
            13  C1b C    18.9809  -13.3940
            14  C1b C    20.1209  -12.7606
            15  C1b C    21.3877  -13.3940
            16  C6a C    22.6544  -12.7606
            17  O6a O    23.7944  -13.3940
            18  O6a O    22.6544  -11.3672
            19  C2b C    18.3475  -15.6740
            20  C1b C    19.6143  -15.0407
            21  C1a C    20.7543  -15.6740
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18    2   3 1 #Down
            19    7  19 2
            20   19  20 1
            21   20  21 1


entry: C04673
name: --- - 1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol
formula: C7H13N3O5
kcf:
ATOM        15
            1   C1y C    17.1360  -14.0438
            2   C1y C    17.1360  -15.4219
            3   C1y C    18.3197  -13.3612
            4   N1b N    15.9584  -13.2912
            5   C1y C    18.3197  -16.1170
            6   O1a O    15.9584  -16.0983
            7   C5x C    19.5160  -14.0438
            8   O1a O    18.3135  -12.2120
            9   C2c C    15.9584  -11.4372
            10  C1y C    19.5160  -15.4219
            11  O1a O    18.3135  -17.4824
            12  O5x O    20.6936  -13.3612
            13  N1a N    17.1421  -10.7607
            14  N2a N    14.7747  -10.7607
            15  O1a O    20.6936  -16.0983
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 2
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Down
            15    7  10 1


entry: C04674
name: --- - 3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine
formula: C12H21NO17S2
kcf:
ATOM        32
            1   C1y C     0.6759    0.0069
            2   C1y C     1.3862    0.4103
            3   O2a O     0.6759   -0.8069
            4   C1y C    -0.0276    0.4103
            5   C1y C     1.3862    1.2276
            6   N1b N     2.0862    0.0069
            7   C1y C    -0.0310   -1.2069
            8   C1y C    -0.0276    1.2276
            9   O1a O    -0.7207    0.0069
            10  O2x O     0.6759    1.6276
            11  O1a O     2.0966    1.6276
            12  S4a S     3.2448    0.0069
            13  O2x O    -0.7379   -0.8034
            14  C1y C    -0.0310   -2.0207
            15  C1b C    -0.7207    1.6276
            16  O1d O     3.2448    0.8207
            17  O3c O     4.0586    0.0069
            18  O3c O     3.2448   -0.8034
            19  C1y C    -1.4414   -1.2069
            20  C1y C    -0.7379   -2.4276
            21  O1a O     0.6724   -2.4276
            22  O2a O    -0.7138    2.4897
            23  C1y C    -1.4414   -2.0207
            24  C6a C    -2.1345   -0.8034
            25  O1a O    -0.7379   -3.2379
            26  S4a S    -1.5241    2.4897
            27  O1a O    -2.1345   -2.4276
            28  O6a O    -2.7586   -1.3276
            29  O6a O    -2.1276    0.0552
            30  O1d O    -1.5241    3.3034
            31  O3c O    -2.3379    2.4897
            32  O3c O    -1.5276    1.6793
BOND        33
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Either
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   20  25 1 #Up
            25   22  26 1
            26   23  27 1 #Down
            27   24  28 1
            28   24  29 2
            29   26  30 1
            30   26  31 2
            31   26  32 2
            32    8  10 1
            33   20  23 1


entry: C04675
name: --- - 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA
formula: C32H52N7O20P3S
kcf:
ATOM        63
            1   N4y N    22.2565  -14.1992
            2   C1y C    21.7233  -16.4377
            3   C8y C    19.9996  -14.1992
            4   C8x C    22.2689  -12.8910
            5   O2x O    20.6505  -15.6749
            6   C1y C    21.3265  -17.6529
            7   C8y C    19.9996  -12.8910
            8   N5x N    18.8711  -14.8627
            9   N5x N    21.1342  -12.2399
            10  C1y C    19.6027  -16.4190
            11  C1y C    20.0181  -17.6529
            12  O1a O    22.0954  -18.6885
            13  C8y C    18.8711  -12.2460
            14  C8x C    17.7488  -14.1992
            15  C1b C    18.3936  -16.0409
            16  O2b O    19.3548  -18.5768
            17  N5x N    17.7488  -12.8910
            18  N1a N    18.8648  -10.9749
            19  O2b O    16.6327  -16.8779
            20  P1b P    17.9781  -18.5707
            21  P1b P    14.5739  -16.8964
            22  O1c O    18.0073  -17.3429
            23  O1c O    16.7256  -18.6017
            24  O3b O    17.9720  -19.8667
            25  O2c O    14.5739  -19.6309
            26  O1c O    14.5802  -15.5944
            27  O3b O    13.2780  -16.8779
            28  P1b P    14.5802  -22.2600
            29  O2b O    15.9195  -22.2352
            30  O1c O    14.5554  -23.7854
            31  O3b O    13.2843  -22.2415
            32  C1b C    17.0357  -21.5904
            33  C1d C    18.1579  -22.2352
            34  C1c C    19.7020  -21.5904
            35  C1a C    18.1066  -23.3701
            36  C1a C    18.1066  -20.9952
            37  C5a C    20.8118  -22.2352
            38  O1a O    19.7020  -20.3007
            39  N1b N    21.9280  -21.5904
            40  O5a O    20.8118  -23.5251
            41  C1b C    23.0441  -22.2352
            42  C1b C    24.1663  -21.5904
            43  C5a C    25.2825  -22.2352
            44  N1b N    26.3986  -21.5904
            45  O5a O    25.2825  -23.5188
            46  C1b C    27.5208  -22.2352
            47  C1b C    28.6432  -21.5904
            48  S2a S    29.7470  -22.2352
            49  C5a C    30.8692  -21.5965
            50  C1b C    31.9853  -22.2539
            51  O5a O    30.8568  -20.3007
            52  C1d C    33.1076  -21.6152
            53  C1b C    33.0891  -23.0971
            54  C1b C    34.2176  -22.2725
            55  O1a O    33.1139  -20.3254
            56  C1b C    32.0039  -23.8599
            57  C6a C    35.3461  -21.6337
            58  C2b C    32.0226  -25.2921
            59  O6a O    35.3522  -20.3378
            60  C2c C    30.9064  -25.9370
            61  C1a C    30.9064  -27.2205
            62  C1a C    29.7842  -25.2921
            63  O6a O    36.5551  -22.3425
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57   56  58 1
            58   57  59 2
            59   58  60 2
            60   60  61 1
            61   60  62 1
            62    7   9 1
            63   10  11 1
            64   14  17 1
            65   57  63 1


entry: C04676
name: --- - Testololactone - 3-Oxo-13,17-secoandrost-4-ene-17,13alpha-lactone
formula: C19H26O3
kcf:
ATOM        22
            1   C1y C     5.5191   -8.6980
            2   C1z C     4.7949   -9.1152
            3   C1y C     6.2294   -9.1152
            4   C1x C     5.5191   -7.8704
            5   C2y C     4.7949   -9.9531
            6   C1x C     4.0777   -8.6980
            7   C1a C     4.7949   -8.3359
            8   C1y C     6.9432   -8.7117
            9   C1x C     6.2294   -9.9531
            10  C1x C     6.2294   -7.4773
            11  C1x C     5.5191  -10.3669
            12  C2x C     4.0777  -10.3669
            13  C1x C     3.3639   -9.1152
            14  C1z C     6.9432   -7.9014
            15  C1x C     7.6605   -9.1290
            16  C5x C     3.3639   -9.9531
            17  O7x O     7.6536   -7.4876
            18  C1a C     6.9432   -7.0497
            19  C1x C     8.3743   -8.7290
            20  O5x O     2.6605  -10.3704
            21  C7x C     8.3743   -7.9014
            22  O7x O     9.0880   -7.4876
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    8  14 1
            14    8  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   21  22 2
            22    9  11 1
            23   10  14 1
            24   13  16 1
            25   19  21 1


entry: C04677
formula: C9H15N4O8P
name:
--- 
- 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide
- 5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide
- 5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide
- AICAR
- 5-Aminoimidazole-4-carboxamide ribotide
- 5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole
- 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide

kcf:
ATOM        22
            1   N4y N    19.4556  -13.8908
            2   C1y C    18.4958  -15.1193
            3   C8y C    20.8569  -13.8908
            4   C8x C    19.0333  -12.5600
            5   O2x O    17.3570  -14.3131
            6   C1y C    18.0608  -16.4502
            7   C8y C    21.2855  -12.5600
            8   N1a N    21.6757  -15.0169
            9   N5x N    20.1529  -11.7538
            10  C1y C    16.2437  -15.1193
            11  C1y C    16.6659  -16.4502
            12  O1a O    18.8797  -17.5763
            13  C5a C    22.6035  -12.1249
            14  C1b C    14.9193  -14.6842
            15  O1a O    15.8405  -17.5763
            16  N1a N    23.6401  -13.0591
            17  O5a O    22.8851  -10.7620
            18  O2b O    14.6376  -13.3215
            19  P1b P    13.2365  -13.3215
            20  O1c O    11.8481  -13.3215
            21  O1c O    13.2429  -11.9330
            22  O3b O    13.2301  -14.7163
BOND        23
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     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   10  14 1 #Up
            14   11  15 1 #Down
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    7   9 1
            23   10  11 1


entry: C04678
name: --- - Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate
formula: C18H34NO9P(C5H8)n
kcf:
ATOM        34
            1   C1y C    -3.1069   -0.0517
            2   C1y C    -3.1069   -0.7552
            3   O2x O    -3.7241    0.3034
            4   O2b O    -2.4966    0.3034
            5   C1y C    -3.7241   -1.1103
            6   N1b N    -2.2690   -1.1379
            7   C1y C    -4.3379   -0.0517
            8   P1b P    -1.7931    0.3034
            9   C1y C    -4.3379   -0.7552
            10  O1a O    -3.7103   -1.8310
            11  C5a C    -2.2621   -1.9172
            12  C1b C    -4.9379    0.3034
            13  O2b O    -1.0897    0.3000
            14  O1c O    -1.7931   -0.4034
            15  O3b O    -1.7931    1.0069
            16  O1a O    -4.9379   -1.1103
            17  C1a C    -1.6483   -2.2655
            18  O5a O    -2.8724   -2.2655
            19  O1a O    -5.4793   -0.1517
            20  C1b C    -0.4793    0.6552
            21  C1b C     0.1310    0.3034
            22  C1c C     0.7414    0.6552
            23  C1b C     1.3517    0.3034
            24  C1a C     0.7414    1.3621
            25  C1b C     2.0793    0.6862
            26  C2b C     2.7655    0.2655
            27  C2c C     3.3759    0.6172
            28  C1b C     4.0172    0.2345
            29  C1a C     3.3759    1.3241
            30  C1b C     4.7897    0.6103
            31  C2b C     5.4552    0.2138
            32  C2c C     6.1310    0.5931
            33  C1a C     6.7965    0.1966
            34  C1a C     6.1448    1.3690
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   13  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   30  31 1
            31   31  32 2
            32   32  33 1
            33   32  34 1
            34    7   9 1


entry: C04679
name: --- - Protein N6-[(R)-4-amino-2-hydroxybutyl]-L-lysine - "[eIF5A-precursor]-hypusine"
formula: C11H22N4O3R2
kcf:
ATOM        20
            1   C1c C     2.2714  -12.5362
            2   C1b C     2.9852  -12.9534
            3   C5a C     1.5576  -12.9534
            4   N1b N     2.2714  -11.7086
            5   C1b C     3.7025  -12.5362
            6   N1b N     0.8404  -12.5362
            7   O5a O     1.5576  -13.7810
            8   C5a C     1.5542  -11.2948
            9   C1b C     4.4197  -12.9534
            10  R   R     0.1232  -12.9534
            11  O5a O     0.8370  -11.7086
            12  R   R     1.5542  -10.4638
            13  C1b C     5.1370  -12.5362
            14  N1b N     5.8542  -12.9534
            15  C1b C     6.5714  -12.5362
            16  C1c C     7.2818  -12.9534
            17  C1b C     7.9990  -12.5362
            18  C1b C     8.7163  -12.9534
            19  O1a O     7.2801  -13.7784
            20  N1a N     9.4321  -12.5432
BOND        19
            1     1   3 1
            2     1   4 1 #Up
            3     2   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 1
            7     5   9 1
            8     6  10 1
            9     8  11 2
            10    8  12 1
            11    9  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   16  19 1 #Down
            18    1   2 1
            19   18  20 1


entry: C04680
name: --- - Retinyl-ester-(cellular-retinol-binding-protein)
formula: C20H29OR
kcf:
ATOM        22
            1   C2y C    12.3743  -13.6114
            2   C1z C    12.3743  -15.0055
            3   C2y C    11.1640  -12.9207
            4   C2b C    13.5657  -12.9207
            5   C1x C    11.1640  -15.7090
            6   C1a C    12.3805  -16.5189
            7   C1a C    13.6733  -14.6126
            8   C1x C     9.9662  -13.6114
            9   C1a C    11.1576  -11.5455
            10  C2b C    14.7568  -13.6050
            11  C1x C     9.9662  -15.0055
            12  C2c C    15.9482  -12.9080
            13  C2b C    17.1458  -13.5988
            14  C1a C    15.9482  -11.5329
            15  C2b C    18.3372  -12.9017
            16  C2b C    19.5348  -13.5923
            17  C2c C    20.7261  -12.8953
            18  C2b C    21.9237  -13.5861
            19  C1a C    20.7199  -11.5202
            20  C1b C    23.1151  -12.8891
            21  O2a O    24.3065  -13.5734
            22  R   R    25.4978  -12.8826
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22    8  11 1


entry: C04683
name: --- - alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-R
formula: C17H28NO14R
kcf:
ATOM        33
            1   C1z C    17.6987  -14.6437
            2   O2x O    16.5487  -13.9729
            3   O2a O    19.1362  -13.5416
            4   C1x C    17.6987  -15.9854
            5   C6a C    18.8966  -15.2666
            6   C1y C    15.3507  -14.6437
            7   C1y C    19.1362  -12.1999
            8   C1y C    16.5487  -16.7041
            9   O6a O    20.0466  -14.5479
            10  O6a O    18.8966  -16.6562
            11  C1y C    15.3507  -15.9854
            12  C1y C    17.9382  -11.4812
            13  C1y C    20.3341  -11.4812
            14  O1a O    16.5487  -18.0457
            15  C1y C    17.9382  -10.1395
            16  O1a O    16.7882  -12.1520
            17  C1y C    20.3341  -10.1395
            18  O2x O    19.1362   -9.4687
            19  C1b C    16.7882   -9.4687
            20  O2a O    21.4841   -9.4208
            21  R   R    22.6341  -10.0917
            22  C1c C    14.1049  -13.9249
            23  C1c C    14.1049  -12.6274
            24  C1b C    12.8591  -11.9087
            25  O1a O    12.8591  -10.4712
            26  O1a O    12.8591  -14.6437
            27  O1a O    15.2107  -11.9087
            28  N1b N    14.1049  -16.7041
            29  C5a C    14.1049  -18.1416
            30  C1a C    12.8591  -18.8604
            31  O5a O    15.3507  -18.8604
            32  O1a O    21.5799  -12.1999
            33  O1a O    15.6824  -10.1175
BOND        34
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   12  15 1
            15   12  16 1 #Up
            16   13  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   17  20 1 #Up
            20   20  21 1
            21    8  11 1
            22   17  18 1
            23    6  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   22  26 1 #Down
            28   23  27 1 #Up
            29   11  28 1 #Up
            30   28  29 1
            31   29  30 1
            32   29  31 2
            33   13  32 1 #Down
            34   19  33 1


entry: C04684
name: --- - m-Carboxyphenyl phenylacetamidomethylphosphonate
formula: C16H16NO6P
kcf:
ATOM        24
            1   C8y C    16.7300  -14.2800
            2   C1b C    17.9424  -13.5800
            3   C5a C    19.1549  -14.2800
            4   N1b N    20.3673  -13.5800
            5   C1b C    21.5797  -14.2800
            6   C8x C    15.5176  -13.5800
            7   C8x C    14.3051  -14.2800
            8   C8x C    14.3051  -15.6800
            9   C8x C    15.5176  -16.3800
            10  C8x C    16.7300  -15.6800
            11  O5a O    19.1549  -15.6798
            12  P1b P    21.5797  -15.6800
            13  O3b O    20.3526  -16.3886
            14  O2b O    22.7773  -16.3715
            15  O1c O    21.5797  -17.1500
            16  C8y C    24.1773  -16.3715
            17  C8x C    24.8739  -17.5783
            18  C8y C    26.2739  -17.5784
            19  C8x C    26.9740  -16.3661
            20  C8x C    26.2774  -15.1592
            21  C8x C    24.8774  -15.1591
            22  C6a C    26.9639  -18.7743
            23  O6a O    28.3499  -18.7745
            24  O6a O    26.2664  -19.9817
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    1  10 1
            11    3  11 2
            12    5  12 1
            13   12  13 2
            14   12  14 1
            15   12  15 1
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   18  22 1
            24   22  23 1
            25   22  24 2


entry: C04685
name: --- - (13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate - Prostaglandin A1 - PGA1
formula: C20H32O4
kcf:
ATOM        24
            1   C1y C    -2.2655    0.3483
            2   C1y C    -2.2862   -0.4793
            3   C5x C    -3.0483    0.6207
            4   C1b C    -1.5586    0.7621
            5   C2x C    -3.0793   -0.7207
            6   C2b C    -1.5690   -0.8897
            7   C2x C    -3.5448   -0.0448
            8   O5x O    -3.2966    1.4069
            9   C1b C    -0.8414    0.3517
            10  C2b C    -0.8586   -0.4793
            11  C1b C    -0.1310    0.7621
            12  C1c C    -0.1414   -0.8862
            13  C1b C     0.5862    0.3517
            14  C1b C     0.5724   -0.4724
            15  O1a O    -0.1931   -1.7276
            16  C1b C     1.3035    0.7621
            17  C1b C     1.2862   -0.8862
            18  C1b C     2.0138    0.3517
            19  C1b C     2.0035   -0.4724
            20  C6a C     2.7310    0.7621
            21  C1b C     2.7172   -0.8862
            22  O6a O     3.4414    0.3517
            23  O6a O     2.7310    1.5897
            24  C1a C     3.4310   -0.4724
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24    5   7 2


entry: C04686
name: --- - (13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate - Prostaglandin C1
formula: C20H32O4
kcf:
ATOM        24
            1   C1y C    -2.2690    0.3483
            2   C2y C    -2.2862   -0.4793
            3   C5x C    -3.0517    0.6207
            4   C1b C    -1.5552    0.7621
            5   C2x C    -3.0793   -0.7207
            6   C2b C    -1.5724   -0.8897
            7   C1x C    -3.5483   -0.0448
            8   O5x O    -3.2931    1.4069
            9   C1b C    -0.8448    0.3517
            10  C2b C    -0.8552   -0.4793
            11  C1b C    -0.1276    0.7621
            12  C1c C    -0.1414   -0.8862
            13  C1b C     0.5862    0.3517
            14  C1b C     0.5724   -0.4724
            15  O1a O    -0.1897   -1.7276
            16  C1b C     1.3000    0.7621
            17  C1b C     1.2862   -0.8862
            18  C1b C     2.0172    0.3517
            19  C1b C     2.0035   -0.4724
            20  C6a C     2.7276    0.7621
            21  C1b C     2.7172   -0.8862
            22  O6a O     3.4448    0.3517
            23  O6a O     2.7276    1.5897
            24  C1a C     3.4310   -0.4724
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24    5   7 1


entry: C04687
name: --- - (1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate
formula: C7H12O4
kcf:
ATOM        11
            1   C1y C    17.1357  -13.1028
            2   C1x C    18.3596  -13.8013
            3   C1x C    15.9309  -13.8013
            4   C6a C    17.1357  -11.7058
            5   C1y C    18.3596  -15.2111
            6   C1x C    15.9309  -15.2111
            7   O6a O    18.3405  -11.0138
            8   O6a O    15.9246  -11.0201
            9   C1y C    17.1357  -15.9225
            10  O1a O    19.5709  -15.9032
            11  O1a O    17.1357  -17.3131
BOND        11
            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
            9     5  10 1 #Down
            10    9  11 1 #Up
            11    6   9 1


entry: C04688
name:
--- 
- (3R)-3-Hydroxytetradecanoyl-[acyl-carrier protein]
- (R)-3-Hydroxytetradecanoyl-[acyl-carrier protein]
- beta-Hydroxymyristyl-[acyl-carrier protein]
- HMA


entry: C04690
formula: C8H11NO6
name:
--- 
- 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate
- 2-(Acetamidomethylene)-3-(hydroxymethyl)succinate

kcf:
ATOM        15
            1   C2c C    -0.1414    0.3034
            2   C1c C     0.5724    0.7138
            3   C2b C    -0.1414   -0.5241
            4   C6a C    -0.8552    0.7138
            5   C6a C     1.2897    0.3034
            6   C1b C     0.5724    1.5379
            7   N1b N    -0.8586   -0.9276
            8   O6a O    -0.8517    1.5379
            9   O6a O    -1.5724    0.2931
            10  O6a O     1.2897   -0.5241
            11  O6a O     2.0000    0.7172
            12  O1a O     1.2897    1.9517
            13  C5a C    -0.8621   -1.7552
            14  C1a C    -1.5793   -2.1655
            15  O5a O    -0.1517   -2.1655
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   13  14 1
            14   13  15 2


entry: C04691
formula: C7H13O10P
name:
--- 
- 2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate
- 3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate
- 3-Deoxy-arabino-heptulonate 7-phosphate
- 3-Deoxy-D-arabino-heptulosonic acid 7-phosphate
- DAHP
- 2-Dahp

kcf:
ATOM        18
            1   C1c C     6.3717   -8.8918
            2   C1c C     7.0866   -9.3052
            3   C1c C     5.6526   -9.3052
            4   O1a O     6.3717   -8.0643
            5   C1b C     7.8092   -8.8918
            6   O1a O     7.0866  -10.1326
            7   C1b C     4.9342   -8.8918
            8   O1a O     5.6526  -10.1326
            9   O2b O     8.5241   -9.3052
            10  P1b P     9.3557   -9.3017
            11  O1c O    10.1866   -9.3017
            12  O1c O     9.3557   -8.4708
            13  O3b O     9.3557  -10.1292
            14  C5a C     4.2167   -9.3042
            15  C6a C     3.5042   -8.8917
            16  O6a O     2.7875   -9.3042
            17  O5a O     4.2125  -10.1292
            18  O6a O     3.5000   -8.0625
BOND        17
            1     2   6 1 #Up
            2     3   7 1
            3     3   8 1 #Down
            4     5   9 1
            5     9  10 1
            6    10  11 1
            7    10  12 1
            8    10  13 2
            9     7  14 1
            10    1   2 1
            11   14  15 1
            12    1   3 1
            13   15  16 1
            14    1   4 1 #Down
            15   14  17 2
            16    2   5 1
            17   15  18 2


entry: C04692
name: --- - 2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine
formula: C11H19N4O4
kcf:
ATOM        19
            1   C8y C     6.3357   -6.4009
            2   C1b C     5.6322   -5.9974
            3   C8x C     6.3357   -7.1388
            4   N5x N     7.6184   -6.4009
            5   C1c C     4.9253   -6.4009
            6   N4x N     6.9736   -7.5078
            7   C8y C     7.6184   -7.1388
            8   C6a C     4.2253   -5.9974
            9   N1a N     4.9253   -7.2147
            10  O6a O     3.5184   -6.4009
            11  O6a O     4.2253   -5.1802
            12  C1b C     8.3192   -7.5465
            13  C1b C     9.0292   -7.1333
            14  C1c C     9.7417   -7.5417
            15  C6a C    10.4542   -7.1292
            16  N1b N     9.7435   -8.3667 #+
            17  O6a O    11.1691   -7.5408
            18  O6a O    10.4532   -6.3042
            19  C1a C     9.0299   -8.7807
BOND        19
            1     5   9 1 #Down
            2     8  10 1
            3     8  11 2
            4     6   7 1
            5     7  12 1
            6     1   2 1
            7    12  13 1
            8     1   3 2
            9    13  14 1
            10    1   4 1
            11   14  15 1
            12    2   5 1
            13   14  16 1
            14    3   6 1
            15   15  17 1
            16    4   7 2
            17   15  18 2
            18    5   8 1
            19   16  19 1


entry: C04695
name: --- - 5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside
formula: C22H29NO12
kcf:
ATOM        35
            1   C8y C    -2.3759    1.5552
            2   C8y C    -1.0621    1.5552
            3   C8y C    -2.3759    0.7966
            4   C8x C    -3.0345    1.9310
            5   C1b C    -0.5345    2.0862
            6   C8x C    -1.0621    0.7966
            7   N4x N    -1.7207    0.4138
            8   C8x C    -3.0345    0.4138
            9   C8x C    -3.6828    1.5552
            10  C7a C     0.1897    1.8897
            11  C8x C    -3.6828    0.7966
            12  O7a O     0.3793    1.1655
            13  O7a O     0.7207    2.4241
            14  C1y C     1.0276    0.7931
            15  C1y C     1.0276    0.0345
            16  C1y C     1.6793    1.1655
            17  C1y C     1.6793   -0.3483
            18  O1a O     0.3759   -0.3379
            19  C1y C     2.3345    0.7931
            20  O1a O     1.6759    1.9172
            21  O2a O     1.6759   -1.1000
            22  C1y C     2.3345    0.0345
            23  O1a O     2.9862    1.1690
            24  C1y C     1.0276   -1.4759
            25  O1a O     2.9862   -0.3414
            26  O2x O     0.3690   -1.1000
            27  C1y C     1.0276   -2.2345
            28  C1y C    -0.2793   -1.4759
            29  C1y C     0.3690   -2.6172
            30  O1a O     1.6793   -2.6069
            31  C1y C    -0.2793   -2.2345
            32  C1b C    -0.9276   -1.1000
            33  O1a O     0.3690   -3.3655
            34  O1a O    -0.9310   -2.6034
            35  O1a O    -0.9276   -0.3483
BOND        38
            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 #Up
            21   17  22 1
            22   19  23 1 #Up
            23   24  21 1 #Up
            24   22  25 1 #Down
            25   24  26 1
            26   24  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 1 #Up
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1
            35    6   7 1
            36    9  11 1
            37   19  22 1
            38   29  31 1


entry: C04696
name: --- - 7-Methylguanosine 5'-triphospho-5'-polynucleotide
formula: C21H35N5O23P4R2(C5H8O6PR)n
kcf:
ATOM        68
            1   N4y N    -5.4241    2.5517
            2   C8y C    -4.8793    2.7276
            3   C1y C    -5.2759    1.6000
            4   C8x C    -5.7552    3.0069
            5   C8y C    -4.8793    3.3000
            6   N5x N    -4.3828    2.4379
            7   O2x O    -4.8069    1.9379
            8   C1y C    -5.1069    1.0690
            9   N4y N    -5.4241    3.4759
            10  C8y C    -4.3828    3.5793
            11  C8y C    -3.8931    2.7276
            12  C1y C    -4.3552    1.6069
            13  C1y C    -4.5379    1.0690
            14  O1a O    -5.4379    0.6138
            15  C1a C    -6.0345    3.7897
            16  N4x N    -3.8931    3.3000
            17  O5x O    -4.3828    4.1483
            18  N1a N    -3.4034    2.4448
            19  C1b C    -3.8172    1.7793
            20  O1a O    -4.2000    0.5690
            21  O2b O    -3.3241    1.5035
            22  P1b P    -2.7586    1.5035
            23  O2c O    -2.1897    1.5035
            24  O1c O    -2.7690    0.9621
            25  O3b O    -2.7586    2.0655
            26  P1b P    -1.6276    1.5035
            27  O2c O    -1.0621    1.5035
            28  O1c O    -1.6138    0.9379
            29  O3b O    -1.6310    2.0655
            30  P1b P    -0.4931    1.5035
            31  O2b O     0.0690    1.5035
            32  O1c O    -0.4931    0.9345
            33  O3b O    -0.4931    2.0655
            34  C1b C     0.6345    1.5000
            35  C1y C     0.9000    0.9483
            36  C1y C     1.0759    0.4069
            37  O2x O     1.3552    1.2793
            38  C1y C     1.6552    0.4069
            39  O2b O     1.0759   -0.1552
            40  C1y C     1.8172    0.9379
            41  O1a O     1.9897   -0.0483
            42  P1b P     1.0759   -0.7207
            43  R   R     2.3621    1.1103
            44  O2b O     2.0172   -0.7207
            45  O1c O     1.0759   -1.2862
            46  O3b O     0.5103   -0.7207
            47  C1b C     2.5793   -0.7207
            48  C1y C     2.8552   -1.2931
            49  C1y C     3.0310   -1.8310
            50  O2x O     3.3103   -0.9621
            51  C1y C     3.6069   -1.8310
            52  O2b O     2.6310   -2.5655
            53  C1y C     3.7724   -1.3000
            54  O1a O     3.9448   -2.2862
            55  P1b P     2.6310   -3.1345
            56  R   R     4.3138   -1.1276
            57  O2b O     3.7586   -3.1379
            58  O1c O     2.6310   -3.7103
            59  O3b O     2.0655   -3.1345
            60  C1b C     4.3931   -3.1379
            61  C1y C     4.7828   -3.7069
            62  O2x O     5.2345   -3.3759
            63  C1y C     4.9586   -4.2448
            64  C1y C     5.7000   -3.7138
            65  C1y C     5.5345   -4.2448
            66  O1a O     4.6241   -4.7483
            67  R   R     6.2414   -3.5414
            68  O1a O     5.8862   -4.7793
BOND        73
            1     1   2 1
            2     3   1 1 #Down
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 1
            18   12  19 1 #Down
            19   13  20 1 #Up
            20   19  21 1
            21   21  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   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 2
            33   31  34 1
            34   35  34 1 #Up
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1 #Down
            39   37  40 1
            40   38  41 1 #Down
            41   39  42 1
            42   40  43 1 #Up
            43   42  44 1
            44   42  45 1
            45   42  46 2
            46   44  47 1
            47   48  47 1 #Up
            48   48  49 1
            49   48  50 1
            50   49  51 1
            51   49  52 1 #Down
            52   50  53 1
            53   51  54 1 #Down
            54   52  55 1
            55   53  56 1 #Up
            56   55  57 1
            57   55  58 1
            58   55  59 2
            59   57  60 1
            60   61  60 1 #Up
            61   61  62 1
            62   61  63 1
            63   62  64 1
            64   63  65 1
            65   63  66 1 #Down
            66   64  67 1 #Up
            67   65  68 1 #Down
            68    5   9 1
            69   11  16 1
            70   12  13 1
            71   38  40 1
            72   51  53 1
            73   64  65 1


entry: C04698
name: --- - Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside
formula: C13H24O10
kcf:
ATOM        23
            1   C1y C     3.7596   -3.0895
            2   C1y C     4.4816   -3.5091
            3   C1a C     3.0386   -3.4918
            4   O2x O     3.7648   -2.2551
            5   C1y C     5.2088   -3.0984
            6   O1a O     4.4750   -4.3348
            7   C1y C     4.4845   -1.8438
            8   C1y C     5.2065   -2.2676
            9   O1a O     5.9226   -3.5116
            10  O2a O     4.4863   -1.0195
            11  O1a O     5.9190   -1.8547
            12  O2a O     4.4897    0.6363
            13  C1y C     3.7747    0.2230
            14  O2x O     3.0605    0.6363
            15  C1y C     3.7747   -0.6107
            16  C1y C     2.3352    0.2230
            17  C1y C     3.0605   -1.0350
            18  C1y C     2.3352   -0.6107
            19  C1b C     1.6203    0.6363
            20  O1a O     3.0639   -1.8617
            21  O1a O     1.6203   -1.0206
            22  O1a O     0.9082    0.2254
            23  C1a C     5.2060    0.2253
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     7  10 1 #Up
            10   13  12 1 #Up
            11   13  14 1
            12   13  15 1
            13   14  16 1
            14   15  17 1
            15   15  10 1 #Down
            16   16  18 1
            17   16  19 1 #Up
            18   17  20 1 #Up
            19   18  21 1 #Up
            20   17  18 1
            21    8  11 1 #Up
            22   19  22 1
            23    7   8 1
            24   12  23 1


entry: C04700
formula: C34H55N7O24P2
name:
--- 
- UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine
- UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine

kcf:
ATOM        67
            1   C1y C     0.1138    1.9655
            2   C1y C     0.1138    1.2931
            3   O2x O    -0.4724    2.3000
            4   O2b O     0.6897    2.3034
            5   C1y C    -0.4724    0.9517
            6   N1b N     0.6931    0.9586
            7   C1y C    -1.0517    1.9655
            8   P1b P     1.3586    2.3000
            9   C1y C    -1.0517    1.2931
            10  O2a O    -0.4759    0.2828
            11  C5a C     0.6897    0.1310
            12  C1b C    -1.6276    2.3000
            13  O2c O     2.0276    2.3000
            14  O1c O     1.3586    2.9690
            15  O3b O     1.3586    1.6345
            16  O1a O    -1.6310    0.9621
            17  C1c C    -1.0517   -0.0483
            18  C1a C     1.2828   -0.1828
            19  O5a O     0.1276   -0.1828
            20  O1a O    -1.6276    2.9690
            21  P1b P     2.6931    2.3000
            22  C5a C    -1.0414   -0.7345
            23  C1a C    -1.6310    0.2862
            24  O2b O     3.3621    2.3000
            25  O1c O     2.6966    2.9690
            26  O3b O     2.6931    1.6345
            27  N1b N    -1.8379   -1.2414
            28  O5a O    -0.4759   -1.1414
            29  C1b C     3.5034    1.6483
            30  C1c C    -2.3862   -0.8828
            31  C1y C     4.1414    1.4448
            32  C5a C    -2.9241   -1.2931
            33  C1a C    -2.3759   -0.2828
            34  O2x O     4.6724    1.8310
            35  C1y C     4.3552    0.8069
            36  N1b N    -2.9345   -2.1552
            37  O5a O    -3.4793   -0.9241
            38  C1y C     5.2207    1.4310
            39  C1y C     5.0241    0.8069
            40  O1a O     3.9655    0.2655
            41  C1c C    -3.7414   -2.6414
            42  N4y N     5.7414    2.5172
            43  O1a O     5.4172    0.2655
            44  C5a C    -3.7379   -3.2828
            45  C1b C    -4.3103   -2.2759
            46  C8y C     5.1690    2.8586
            47  C8x C     6.3310    2.8586
            48  N1b N    -3.1483   -3.6793
            49  O5a O    -4.3483   -3.5276
            50  C1b C    -4.2966   -1.6621
            51  N4x N     5.1690    3.5345
            52  O5x O     4.5862    2.5310
            53  C8x C     6.3310    3.5345
            54  C1c C    -3.1517   -4.5310
            55  C6a C    -4.9310   -1.4655
            56  C8y C     5.7448    3.8690
            57  C1b C    -3.7724   -4.7621
            58  C6a C    -2.5966   -4.9034
            59  O6a O    -5.0690   -0.8207
            60  O6a O    -5.4345   -1.9138
            61  O5x O     5.7448    4.5345
            62  C1b C    -4.3276   -4.3828
            63  O6a O    -1.9759   -4.6621
            64  O6a O    -2.7621   -5.5379
            65  C1b C    -4.8690   -4.7759
            66  C1b C    -5.4103   -4.4103
            67  N1a N    -5.9448   -4.7966
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  27 1 #Down
            30   31  29 1 #Up
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Down
            40   41  36 1 #Up
            41   38  42 1 #Up
            42   39  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   44  49 2
            49   45  50 1
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   54  48 1 #Down
            54   50  55 1
            55   51  56 1
            56   54  57 1
            57   54  58 1
            58   55  59 1
            59   55  60 2
            60   56  61 2
            61   57  62 1
            62   58  63 1
            63   58  64 2
            64   62  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   38  39 1
            69   53  56 1


entry: C04702
formula: C40H65N9O26P2
name:
--- 
- UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)
- UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D- alanine

kcf:
ATOM        77
            1   C1y C    -0.2690    2.5345
            2   C1y C    -0.2690    2.0103
            3   O2x O    -0.7276    2.7966
            4   O2b O     0.1793    2.7966
            5   C1y C    -0.7276    1.7414
            6   N1b N     0.1828    1.7483
            7   C1y C    -1.1759    2.5345
            8   P1b P     0.7034    2.7966
            9   C1y C    -1.1759    2.0103
            10  O2a O    -0.7276    1.2207
            11  C5a C     0.1793    1.1035
            12  C1b C    -1.6276    2.7966
            13  O2c O     1.2241    2.7966
            14  O1c O     0.7034    3.3172
            15  O3b O     0.7034    2.2759
            16  O1a O    -1.6276    1.7517
            17  C1c C    -1.1793    0.9621
            18  C1a C     0.6448    0.8586
            19  O5a O    -0.2586    0.8586
            20  O1a O    -1.6276    3.3172
            21  P1b P     1.7448    2.7966
            22  C5a C    -1.1690    0.4276
            23  C1a C    -1.6310    1.2241
            24  O2b O     2.2655    2.7931
            25  O1c O     1.7448    3.3172
            26  O3b O     1.7448    2.2759
            27  N1b N    -1.7931    0.0310
            28  O5a O    -0.7310    0.1103
            29  C1b C     2.3793    2.2862
            30  C1c C    -2.3069   -0.3069
            31  C1y C     2.8724    2.1276
            32  C5a C    -2.1793   -0.8207
            33  C1a C    -2.7931   -0.1000
            34  O2x O     3.2897    2.4276
            35  C1y C     3.0414    1.6310
            36  N1b N    -1.6517   -0.9931
            37  O5a O    -2.6172   -1.1035
            38  C1y C     3.7172    2.1172
            39  C1y C     3.5621    1.6310
            40  O1a O     2.7379    1.2069
            41  C1c C    -1.1414   -1.4793
            42  N4y N     4.1241    2.9621
            43  O1a O     3.8690    1.2069
            44  C1b C    -1.1655   -2.0103
            45  C6a C    -0.7103   -1.1931
            46  C8y C     3.6759    3.2310
            47  C8x C     4.5828    3.2310
            48  C1b C    -1.5621   -2.2586
            49  O6a O    -0.6966   -0.6724
            50  O6a O    -0.2793   -1.3931
            51  N4x N     3.6759    3.7586
            52  O5x O     3.2241    2.9759
            53  C8x C     4.5828    3.7586
            54  C5a C    -1.4345   -2.7586
            55  C8y C     4.1241    4.0207
            56  N1b N    -1.9172   -3.0724
            57  O5a O    -0.9310   -2.9103
            58  O5x O     4.1241    4.5414
            59  C1c C    -2.3828   -3.3483
            60  C5a C    -2.2621   -3.8552
            61  C1b C    -2.8586   -3.1517
            62  N1b N    -1.5966   -4.1793
            63  O5a O    -2.6897   -4.1345
            64  C1b C    -2.9759   -2.6414
            65  C1c C    -1.6000   -4.6897
            66  C1b C    -3.4931   -2.5793
            67  C5a C    -1.1069   -4.8759
            68  C1a C    -2.0448   -4.9759
            69  C1b C    -3.6103   -2.0828
            70  N1b N    -0.6414   -4.5793
            71  O5a O    -1.1172   -5.3897
            72  N1a N    -4.1207   -2.0207
            73  C1c C    -0.1448   -5.0586
            74  C6a C     0.2966   -4.7655
            75  C1a C    -0.1655   -5.5862
            76  O6a O     0.3069   -4.2448
            77  O6a O     0.7103   -5.0724
BOND        79
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  27 1 #Down
            30   31  29 1 #Up
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Down
            40   41  36 1 #Up
            41   38  42 1 #Up
            42   39  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   45  49 1
            49   45  50 2
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   48  54 1
            54   51  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 2
            58   59  56 1 #Down
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 2
            63   61  64 1
            64   65  62 1 #Up
            65   64  66 1
            66   65  67 1
            67   65  68 1
            68   66  69 1
            69   67  70 1
            70   67  71 2
            71   69  72 1
            72   73  70 1 #Up
            73   73  74 1
            74   73  75 1
            75   74  76 1
            76   74  77 2
            77    7   9 1
            78   38  39 1
            79   53  55 1


entry: C04703
name: --- - alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate
formula: C9H19O11P
kcf:
ATOM        21
            1   C1y C    15.7883  -16.5183
            2   O2x O    14.5622  -15.8187
            3   C1y C    15.7883  -17.9308
            4   O2a O    16.9953  -15.8122
            5   C1y C    13.3553  -16.5183
            6   C1y C    14.5622  -18.6433
            7   O1a O    17.0018  -18.6241
            8   C1b C    17.6886  -17.0256
            9   C1y C    13.3553  -17.9308
            10  C1b C    12.1485  -15.8187
            11  O1a O    14.5622  -20.0427
            12  C1c C    19.0882  -17.0320
            13  O1a O    12.1420  -18.6241
            14  O1a O    12.1485  -14.4256
            15  C1b C    19.7815  -18.2389
            16  O1a O    19.7879  -15.8187
            17  O2b O    21.1810  -18.2452
            18  P1b P    22.5741  -18.2389
            19  O1c O    23.9671  -18.2389
            20  O1c O    22.5676  -16.8458
            21  O3b O    22.5676  -19.6384
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 #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   17  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    6   9 1


entry: C04706
name: --- - cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide - cis-2-Chlorodienelactone
formula: C6H3ClO4
kcf:
ATOM        11
            1   C2y C    22.4000  -19.6000
            2   C7x C    21.9800  -18.2700
            3   C2x C    23.8000  -19.6000
            4   X   Cl   21.5600  -20.7900
            5   O7x O    23.1000  -17.5000
            6   O7x O    20.6500  -17.8500
            7   C2y C    24.2200  -18.2700
            8   C2b C    25.5500  -17.8500
            9   C6a C    26.6000  -18.7600
            10  O6a O    27.9300  -18.3400
            11  O6a O    26.3200  -20.1600
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    5   7 1


entry: C04707
formula: C20H30O5
name:
--- 
- (5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate
- (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprosta-13-enoate

kcf:
ATOM        25
            1   C1y C    14.2807  -16.9282
            2   C1y C    14.2807  -18.3306
            3   C5x C    12.9428  -16.4973
            4   C1b C    15.4837  -16.2272
            5   C1y C    12.9428  -18.7615
            6   C2b C    15.4900  -19.0316
            7   C1x C    12.1259  -17.6423
            8   O5x O    12.4990  -15.1723
            9   C2b C    16.6994  -16.9219
            10  O1a O    12.5119  -20.0931
            11  C2b C    16.7057  -18.3306
            12  C2b C    18.1016  -16.9219
            13  C5a C    17.9151  -19.0316
            14  C1b C    19.3173  -16.2272
            15  C1b C    19.1244  -18.3306
            16  O5a O    17.9151  -20.4275
            17  C1b C    20.5266  -16.9219
            18  C1b C    20.3401  -19.0316
            19  C1b C    21.7294  -16.2207
            20  C1b C    21.5494  -18.3306
            21  C6a C    21.6788  -14.7992
            22  C1b C    22.7651  -19.0316
            23  O6a O    20.4824  -14.0723
            24  O6a O    22.9074  -14.1301
            25  C1a C    23.9745  -18.3306
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: C04708
name: --- - 1-(beta-D-Galactosyl)-2-(2-hydroxyacyl)sphingosine
formula: C26H48NO9R
kcf:
ATOM        37
            1   C1y C    -2.9655    0.0172
            2   O2x O    -3.5000    0.3241
            3   O2a O    -2.3172    0.3241
            4   C1y C    -2.9655   -0.6000
            5   C1y C    -4.0276    0.0172
            6   C1b C    -1.7897    0.6310
            7   C1y C    -3.5000   -0.9103
            8   O1a O    -2.4586   -0.9759
            9   C1y C    -4.0276   -0.6000
            10  C1b C    -4.5586    0.3241
            11  C1c C    -1.2621    0.3276
            12  O1a O    -3.5034   -1.5207
            13  O1a O    -4.5586   -0.9000
            14  O1a O    -5.0862    0.0172
            15  C1c C    -0.7310    0.6310
            16  N1b N    -1.2621   -0.2828
            17  C2b C    -0.2034    0.3276
            18  O1a O    -0.7310    1.2414
            19  C5a C    -0.7345   -0.5931
            20  C2b C     0.3241    0.6310
            21  C1c C    -0.7414   -1.2000
            22  O5a O    -0.2069   -0.2897
            23  C1b C     0.8552    0.3276
            24  O1a O    -0.2138   -1.5103
            25  R   R    -1.2724   -1.5035
            26  C1b C     1.3828    0.6310
            27  C1b C     1.9103    0.3276
            28  C1b C     2.4379    0.6310
            29  C1b C     2.9655    0.3276
            30  C1b C     3.4931    0.6310
            31  C1b C     4.0207    0.3276
            32  C1b C     4.5517    0.6310
            33  C1b C     5.0793    0.3276
            34  C1b C     5.6069    0.6310
            35  C1b C     6.1345    0.3276
            36  C1b C     6.6621    0.6310
            37  C1a C     7.1897    0.3276
BOND        37
            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 #Up
            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 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37    7   9 1


entry: C04709
name: --- - 3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate
formula: C21H43N7O17P2
kcf:
ATOM        47
            1   C1y C    29.9619  -21.1863
            2   C1y C    30.3702  -19.9372
            3   C1y C    28.6523  -21.1863
            4   O2a O    31.6375  -22.2857
            5   O2a O    31.9019  -18.5797
            6   O2x O    29.3012  -19.1744
            7   C1y C    28.2561  -19.9372
            8   C1b C    27.3492  -21.9132
            9   C1y C    30.5564  -24.3577
            10  C1y C    31.8718  -16.9579
            11  C1a C    27.0127  -19.5287
            12  O2b O    26.2258  -21.2464
            13  C1y C    30.5564  -25.6790
            14  O2x O    29.4091  -23.7032
            15  C1y C    30.7425  -16.2913
            16  C1y C    33.0190  -16.2913
            17  C1y C    29.4091  -26.3458
            18  C1y C    28.2800  -24.3577
            19  C1y C    30.7425  -14.9699
            20  N1b N    28.9168  -17.1080
            21  C1y C    33.0190  -14.9699
            22  O1a O    34.1482  -16.9400
            23  C1y C    28.2800  -25.6790
            24  O1a O    29.4091  -27.6552
            25  C1b C    27.1509  -23.7032
            26  C1y C    31.8718  -14.3151
            27  O1a O    29.8283  -14.2389
            28  C2c C    27.7875  -16.4534
            29  O2b O    34.1482  -14.3092
            30  O1a O    27.1447  -26.3279
            31  O1a O    26.0156  -24.3577
            32  N1b N    31.8658  -13.0058
            33  N1a N    26.6524  -17.1020
            34  N2a N    27.7935  -15.1442
            35  C2c C    30.7367  -12.3571
            36  N2a N    30.7306  -11.0538
            37  N1a N    29.6074  -13.0118
            38  N1b N    31.7607  -26.3721
            39  C1a C    32.9673  -25.6729
            40  P1b P    35.5450  -14.3092
            41  O1c O    36.9419  -14.3092
            42  O1c O    35.5450  -15.7061
            43  O3b O    35.5450  -12.9124
            44  P1b P    24.8258  -21.2464
            45  O1c O    23.4258  -21.2464
            46  O3b O    24.8258  -19.8464
            47  O1c O    24.8258  -22.6464
BOND        49
            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
            42   29  40 1
            43   40  41 1
            44   40  42 1
            45   40  43 2
            46   12  44 1
            47   44  45 1
            48   44  46 2
            49   44  47 1


entry: C04711
name: --- - 5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene
formula: C14H12O3S2
kcf:
ATOM        19
            1   C8y C    21.2664  -18.2328
            2   C8y C    22.5704  -18.2328
            3   S2x S    20.1366  -17.5777
            4   C8x C    21.2664  -19.5368
            5   C8x C    22.5704  -19.5368
            6   S2x S    23.6940  -17.5777
            7   C8y C    19.0130  -18.2269
            8   C8x C    19.0130  -19.5368
            9   C8x C    24.8238  -19.5368
            10  C8x C    24.8238  -18.2328
            11  C3b C    17.8833  -17.5718
            12  C3b C    16.7537  -16.9168
            13  C1c C    15.6179  -16.2558
            14  C1b C    14.4942  -16.9108
            15  O1a O    15.6179  -14.9518
            16  O7a O    13.3586  -16.2619
            17  C7a C    12.2288  -16.9108
            18  C1a C    12.2349  -18.2208
            19  O7a O    11.0991  -16.2558
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 3
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    7   8 2
            20    9  10 2


entry: C04712
formula: C16H18N2O9S
name:
--- 
- 7-(5-Carboxyl-5-oxopentanyl)aminocephalosporinate
- (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate

kcf:
ATOM        28
            1   N1y N     1.1241   -0.4276
            2   C1y C     1.1241    0.3828
            3   C2y C     1.8241   -0.8517
            4   C5x C     0.3103   -0.4276
            5   C1y C     0.3103    0.3828
            6   S2x S     1.8241    0.7897
            7   C2y C     2.5345   -0.4345
            8   C6a C     1.8172   -1.6655
            9   O5x O    -0.2655   -1.0000
            10  N1b N    -0.9552    0.7241
            11  C1x C     2.5345    0.3828
            12  C1b C     3.2379   -0.8414
            13  O6a O     1.1103   -2.0586
            14  O6a O     2.5172   -2.0690
            15  C5a C    -1.6552    1.1276
            16  O7a O     3.9448   -0.4310
            17  C1b C    -2.3586    0.7241
            18  O5a O    -1.6552    1.9414
            19  C7a C     4.6483   -0.8414
            20  C1b C    -3.0621    1.1276
            21  C1a C     5.3448   -0.4310
            22  O7a O     4.6517   -1.6517
            23  C1b C    -3.7621    0.7241
            24  C5a C    -4.4655    1.1276
            25  C6a C    -5.1724    0.7241
            26  O5a O    -4.4655    1.9414
            27  O6a O    -5.8724    1.1310
            28  O6a O    -5.1690   -0.0897
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 2
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 1
            27   25  28 2
            28    4   5 1
            29    7  11 1


entry: C04713
formula: C15H22N5O7P
name:
--- 
- N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate
- N6-(Dimethylallyl)adenosine 5'-phosphate

kcf:
ATOM        28
            1   N4y N     1.8621   -0.1345
            2   C8y C     1.1414    0.0931
            3   C1y C     1.4724   -1.2000
            4   C8x C     2.3034    0.4690
            5   C8y C     1.1414    0.8517
            6   N5x N     0.4862   -0.2897
            7   O2x O     0.8517   -0.7517
            8   C1y C     1.2448   -1.9069
            9   N5x N     1.8655    1.0862
            10  C8y C     0.4862    1.2276
            11  C8x C    -0.1655    0.0931
            12  C1y C     0.2448   -1.1897
            13  C1y C     0.4828   -1.9069
            14  O1a O     1.6897   -2.5103
            15  N5x N    -0.1655    0.8517
            16  N1b N     0.4828    1.9724
            17  C1b C    -0.5034   -0.5517
            18  O1a O     0.0517   -2.5172
            19  C1b C    -0.1655    2.3483
            20  O2b O    -1.0414   -1.0828
            21  C2b C    -0.8172    1.9724
            22  P1b P    -1.7897   -1.0828
            23  C2c C    -1.4655    2.3483
            24  O1c O    -2.5345   -1.0828
            25  O1c O    -1.7931   -1.8310
            26  O3b O    -1.7897   -0.3310
            27  C1a C    -2.1138    1.9724
            28  C1a C    -1.4655    3.0966
BOND        30
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   23  28 1
            28    5   9 1
            29   11  15 1
            30   12  13 1


entry: C04714
formula: C17H26O15R2
name:
--- 
- alpha-D-Galactosyl-beta-D-galactosyldiacylglycerol
- 1,3-Diacyl-2-O-(alpha-D-galactosyl(1->4)-O-beta-D-galactosyl)-sn- glycerol

kcf:
ATOM        34
            1   C1y C    -0.7103    0.2172
            2   C1y C    -0.7103    1.0517
            3   O2a O    -1.4276   -0.1931
            4   C1y C     0.0069   -0.2034
            5   O2x O     0.0069    1.4621
            6   C1b C    -1.4276    1.4621
            7   C1y C    -2.1414   -0.6069
            8   C1y C     0.7276    0.2172
            9   O1a O     0.0034   -1.0276
            10  C1y C     0.7276    1.0517
            11  O1a O    -1.4276    2.2897
            12  O2x O    -2.8655   -0.1966
            13  C1y C    -2.1414   -1.4414
            14  O1a O     1.3690   -0.2345
            15  O2a O     1.4414    1.4690
            16  C1y C    -3.5828   -0.6069
            17  C1y C    -2.8655   -1.8621
            18  O1a O    -1.5621   -1.7931
            19  C1c C     2.1586    1.0586
            20  C1y C    -3.5828   -1.4414
            21  C1b C    -4.2931   -0.1966
            22  O1a O    -2.8448   -2.8483
            23  C1b C     2.8690    1.4724
            24  C1b C     2.1621    0.2276
            25  O1a O    -4.2966   -1.8517
            26  O1a O    -4.2931    0.6310
            27  O7a O     3.5862    1.0621
            28  O7a O     2.8724   -0.1759
            29  C7a C     4.2966    1.4759
            30  C7a C     2.8759   -1.0035
            31  O7a O     4.2931    2.3000
            32  R   R     5.0138    1.0621
            33  O7a O     3.5931   -1.4103
            34  R   R     2.1621   -1.4138
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   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   20  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 2
            31   29  32 1
            32   30  33 2
            33   30  34 1
            34    8  10 1
            35   17  20 1


entry: C04715
name: --- - (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol - Nuatigenin
formula: C27H42O4
kcf:
ATOM        31
            1   C1a C     7.9387   -4.0173
            2   C1z C     8.3438   -4.7166
            3   C1b C     8.7439   -4.0173
            4   O1a O     9.4531   -3.6037
            5   O2x O     7.6443   -5.1208
            6   C1z C     7.6443   -5.9249
            7   C1x C     9.0392   -5.9249
            8   C1x C     9.0392   -5.1208
            9   C1y C     6.3059   -5.9283
            10  O2x O     7.6450   -6.7075
            11  C1y C     6.3025   -6.7041
            12  C1a C     5.7564   -5.3753
            13  C1y C     6.9789   -7.0992
            14  C1z C     5.6295   -7.0820
            15  C1x C     6.9582   -7.8715
            16  C1y C     5.6192   -7.8542
            17  C1x C     4.9634   -6.6869
            18  C1a C     5.6261   -6.3063
            19  C1y C     4.9496   -8.2390
            20  C1x C     4.2870   -7.0717
            21  C1y C     4.2835   -7.8473
            22  C1x C     4.9496   -9.0148
            23  C1z C     3.6071   -8.2287
            24  C2x C     4.2732   -9.3995
            25  C2y C     3.6037   -9.0079
            26  C1x C     2.9341   -7.8439
            27  C1a C     3.6002   -7.4564
            28  C1x C     2.9341   -9.3960
            29  C1x C     2.2576   -8.2287
            30  C1y C     2.2576   -9.0079
            31  O1a O     1.5847   -9.3960
BOND        36
            1     2   1 1 #Up
            2     2   3 1 #Down
            3     3   4 1
            4     6   5 1 #Down
            5     7   8 1
            6     8   2 1
            7     6   9 1
            8     6  10 1
            9     9  11 1
            10    9  12 1 #Down
            11   10  13 1
            12   11  14 1
            13   13  15 1
            14   14  16 1
            15   14  17 1
            16   14  18 1 #Up
            17   16  19 1
            18   17  20 1
            19   19  21 1
            20   19  22 1
            21   21  23 1
            22   22  24 1
            23   23  25 1
            24   23  26 1
            25   23  27 1 #Up
            26   25  28 1
            27   26  29 1
            28   28  30 1
            29   30  31 1 #Up
            30   11  13 1
            31   15  16 1
            32   20  21 1
            33   24  25 2
            34   29  30 1
            35    2   5 1
            36    6   7 1 #Up


entry: C04716
name: --- - (25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside
formula: C33H54O8
kcf:
ATOM        41
            1   O2a O    13.4283  -15.7711
            2   C1y C    12.7675  -16.1546
            3   O2x O    12.0999  -15.7746
            4   C1y C    12.7675  -16.9299
            5   C1y C    11.4314  -16.1546
            6   C1y C    12.0999  -17.3210
            7   O1a O    13.4318  -17.3107
            8   C1y C    11.4314  -16.9299
            9   C1b C    10.7707  -15.7746
            10  O1a O    12.0964  -18.0859
            11  O1a O    10.7672  -17.3072
            12  O1a O    10.7707  -15.0062
            13  C1z C    19.7678  -12.1409
            14  C1y C    18.3663  -12.1409
            15  O2x O    19.7678  -12.9576
            16  C1x C    20.4699  -12.5458
            17  O2x O    19.7712  -11.3277
            18  C1y C    18.3663  -12.9542
            19  C1a C    17.7883  -11.5595
            20  C1y C    19.0684  -13.3625
            21  C1x C    21.1728  -12.1444
            22  C1x C    20.4699  -10.9263
            23  C1z C    17.6565  -13.3522
            24  C1x C    19.0477  -14.1758
            25  C1y C    21.1763  -11.3277
            26  C1y C    17.6496  -14.1585
            27  C1x C    16.9578  -12.9370
            28  C1a C    17.6530  -12.5355
            29  C1a C    21.8784  -10.9263
            30  C1y C    16.9474  -14.5599
            31  C1x C    16.2522  -13.3384
            32  C1y C    16.2453  -14.1482
            33  C1x C    16.9474  -15.3732
            34  C1z C    15.5389  -14.5565
            35  C1x C    16.2384  -15.7746
            36  C1y C    15.5355  -15.3663
            37  C1x C    14.8402  -14.1482
            38  C1a C    15.5320  -13.7398
            39  C1x C    14.8402  -15.7711
            40  C1x C    14.1305  -14.5565
            41  C1y C    14.1305  -15.3663
BOND        47
            1     6  10 1 #Up
            2     8  11 1 #Down
            3     9  12 1
            4     6   8 1
            5     2   1 1 #Up
            6     2   3 1
            7     2   4 1
            8     3   5 1
            9     4   6 1
            10    4   7 1 #Down
            11    5   8 1
            12    5   9 1 #Up
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   20  24 1
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   25  29 1 #Up
            29   26  30 1
            30   27  31 1
            31   30  32 1
            32   30  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 1 #Up
            38   36  39 1
            39   37  40 1
            40   39  41 1
            41   41   1 1 #Up
            42   18  20 1
            43   22  25 1
            44   24  26 1
            45   31  32 1
            46   35  36 1
            47   40  41 1


entry: C04717
formula: C18H32O4
name:
--- 
- (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid
- (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoate
- 13(S)-HPODE
- 13S-Hydroperoxy-9Z,11E-octadecadienoic acid

kcf:
ATOM        22
            1   O6a O    11.1427  -16.1381
            2   C6a C    12.3556  -15.4384
            3   C1b C    13.5683  -16.1381
            4   C1b C    14.7811  -15.4384
            5   C1b C    15.9939  -16.1381
            6   C1b C    17.2065  -15.4384
            7   C1b C    18.4193  -16.1381
            8   C1b C    19.6321  -15.4384
            9   C1b C    20.8449  -16.1381
            10  C2b C    22.0576  -15.4384
            11  O6a O    12.3556  -14.0390
            12  C2b C    23.4570  -15.4384
            13  C2b C    24.6698  -16.1381
            14  C2b C    25.8826  -15.4384
            15  C1c C    27.0953  -16.1381
            16  C1b C    28.3081  -15.4384
            17  C1b C    29.5209  -16.1381
            18  C1b C    30.7325  -15.4380
            19  C1b C    31.9457  -16.1379
            20  C1a C    33.1578  -15.4375
            21  O2a O    27.0953  -17.5374
            22  O1a O    28.3081  -18.2371
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11   10  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   15  21 1 #Down
            21   21  22 1


entry: C04718
name: --- - 1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one
formula: C10H16O3
kcf:
ATOM        13
            1   C1z C     5.3538  -13.5340
            2   O2x O     6.1769  -13.7286
            3   O7x O     4.6764  -14.0330
            4   C1x C     5.1704  -14.2303
            5   C1a C     5.3392  -12.6551
            6   C1z C     6.5392  -14.4651
            7   C7x C     4.6729  -14.8604
            8   C1x C     5.5447  -14.9238
            9   C1y C     6.1657  -15.2041
            10  C1a C     7.3929  -14.4695
            11  C1a C     7.2166  -15.1059
            12  C1x C     5.3323  -15.3740
            13  O7x O     3.8987  -15.2068
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13    8   9 1
            14    9  12 1


entry: C04719
name: --- - 1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone
formula: C20H18O9
kcf:
ATOM        29
            1   C8y C    16.2288  -17.9213
            2   C8y C    16.2351  -19.3376
            3   C5x C    15.0040  -17.2133
            4   C8y C    17.4537  -17.1941
            5   C5x C    15.0105  -20.0393
            6   C8x C    17.4791  -20.0393
            7   C8y C    13.7856  -17.9278
            8   O5x O    14.9977  -15.8990
            9   C8y C    18.6976  -17.8959
            10  O1a O    17.4028  -15.8800
            11  C8y C    13.7856  -19.3312
            12  O5x O    15.0105  -21.4237
            13  C8x C    18.7167  -19.3249
            14  C8x C    12.5672  -17.2324
            15  O2a O    19.8905  -17.1878
            16  C8x C    12.5672  -20.0393
            17  C8x C    11.3678  -17.9278
            18  C1y C    21.0898  -16.4924
            19  C8x C    11.3678  -19.3312
            20  C1y C    22.3082  -17.2068
            21  C1y C    21.0898  -15.0954
            22  C1y C    23.5076  -16.4924
            23  O1a O    22.3082  -18.5912
            24  O2x O    22.3082  -14.4000
            25  O1a O    19.8905  -14.3936
            26  C1y C    23.5076  -15.0954
            27  O1a O    24.7132  -17.1813
            28  C1b C    24.7132  -14.4000
            29  O1a O    24.7132  -13.0094
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   14  17 2
            17   18  15 1 #Up
            18   16  19 2
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   21  25 1 #Down
            25   22  26 1
            26   22  27 1 #Down
            27   26  28 1 #Down
            28   28  29 1
            29    7  11 2
            30    9  13 1
            31   17  19 1
            32   24  26 1


entry: C04720
formula: C9H9NO5
name:
--- 
- DIMBOA
- 2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
- 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one

kcf:
ATOM        15
            1   C8y C    18.6489  -15.8204
            2   C8y C    18.6431  -17.2194
            3   C8x C    17.4367  -15.1152
            4   O2x O    19.8614  -15.1210
            5   N1y N    19.8497  -17.9246
            6   C8x C    17.4367  -17.9188
            7   C8y C    16.2243  -15.8204
            8   C1y C    21.0737  -15.8264
            9   C5x C    21.0679  -17.2310
            10  O1b O    19.8788  -19.4578
            11  C8x C    16.2243  -17.2194
            12  O2a O    15.0061  -15.1152
            13  O1a O    22.2919  -15.1269
            14  O5x O    22.2686  -17.9246
            15  C1a C    13.6420  -15.9430
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   12  15 1
            15    7  11 1
            16    8   9 1


entry: C04721
name: --- - 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oylglycine
formula: C26H43NO5
kcf:
ATOM        32
            1   C1y C    16.6019  -18.2514
            2   C1y C    15.4159  -18.9397
            3   C1z C    16.6082  -16.8810
            4   C1x C    18.9987  -18.2575
            5   C1y C    14.2362  -18.2635
            6   C1x C    15.4222  -20.3039
            7   C1y C    17.7942  -16.1927
            8   C1y C    15.4099  -16.2050
            9   C1a C    16.5896  -15.2095
            10  C1x C    18.9741  -16.8870
            11  C1z C    13.0623  -18.9520
            12  C1x C    14.2239  -16.8933
            13  C1x C    14.2422  -20.9798
            14  C1c C    17.7512  -14.8223
            15  O1a O    14.4511  -15.5325
            16  C1y C    13.0623  -20.2976
            17  C1x C    11.8886  -18.2821
            18  C1a C    12.7059  -17.6553
            19  C1b C    18.9126  -14.1586
            20  C1a C    16.5959  -14.0063
            21  C1x C    11.8886  -20.9859
            22  C1x C    10.7333  -18.9520
            23  C1b C    20.0680  -14.8285
            24  C1y C    10.7333  -20.2976
            25  C5a C    21.2294  -14.1647
            26  O1a O     9.5719  -20.9613
            27  N1b N    22.5260  -14.9452
            28  O5a O    21.2294  -12.8313
            29  C1b C    24.2406  -14.1034
            30  C6a C    25.2484  -14.9390
            31  O6a O    25.2667  -16.2050
            32  O6a O    26.3668  -14.2693
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 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14    8  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32    7  10 1
            33    8  12 1
            34   13  16 1
            35   22  24 1


entry: C04722
formula: C27H46O5
name:
--- 
- 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate
- 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oate
- 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate

kcf:
ATOM        32
            1   C1y C    16.8755  -18.6105
            2   C1y C    18.0812  -17.9108
            3   C1y C    15.6760  -17.9172
            4   C1y C    16.8880  -20.0349
            5   C1z C    18.0873  -16.5178
            6   C1x C    20.4864  -17.9233
            7   C1z C    14.4828  -18.6169
            8   C1x C    15.6635  -16.5303
            9   C1x C    15.6821  -20.6784
            10  O1a O    18.0125  -20.7345
            11  C1y C    19.2932  -15.8243
            12  C1y C    16.8692  -15.8243
            13  C1a C    18.0748  -14.8058
            14  C1x C    20.4989  -16.5303
            15  C1y C    14.4828  -19.9912
            16  C1x C    13.2896  -17.9358
            17  C1a C    14.4765  -17.2550
            18  C1c C    19.2993  -14.4625
            19  O1a O    15.7620  -15.3498
            20  C1x C    13.2896  -20.6847
            21  C1x C    12.1151  -18.6105
            22  C1b C    20.4800  -13.7878
            23  C1a C    18.0548  -13.6415
            24  C1y C    12.1088  -19.9850
            25  C1b C    21.6545  -14.4750
            26  O1a O    10.9281  -20.6597
            27  C1b C    21.6484  -15.8305
            28  C1c C    23.0102  -15.8368
            29  C6a C    23.6911  -14.6561
            30  C1a C    23.6849  -17.0113
            31  O6a O    25.0467  -14.6623
            32  O6a O    23.0102  -13.4816
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 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32    8  12 1
            33    9  15 1
            34   11  14 1
            35   21  24 1


entry: C04724
name: --- - D-Mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid
formula: C21H40O23P2
kcf:
ATOM        46
            1   C1y C    10.5629  -18.6734
            2   O2a O    11.7700  -17.9672
            3   O2x O     9.3367  -17.9737
            4   C1y C    10.5629  -20.0795
            5   C1y C    12.9705  -17.2610
            6   C1y C     8.1296  -18.6734
            7   C1y C     9.3367  -20.7986
            8   O1a O    11.7700  -20.7794
            9   C1y C    14.1905  -17.9672
            10  C1y C    12.9705  -15.8806
            11  C1y C     8.1296  -20.0795
            12  C1b C     6.9162  -17.9737
            13  O1a O     9.3302  -22.1918
            14  C1y C    15.3910  -17.2610
            15  O1a O    14.1905  -19.3670
            16  O2x O    14.1905  -15.1809
            17  C1a C    11.7635  -15.1809
            18  O1a O     6.9162  -20.7729
            19  O1a O     6.9162  -16.5740
            20  C1y C    15.3910  -15.8806
            21  O1a O    16.4644  -18.1772
            22  O2a O    16.5981  -15.1809
            23  C1b C    17.8437  -14.4490
            24  C1y C    19.0505  -15.1487
            25  O2x O    20.2576  -14.4490
            26  C1y C    19.0505  -16.5613
            27  C1y C    21.4839  -15.1487
            28  C1y C    20.2576  -17.2738
            29  O1a O    17.8372  -17.2547
            30  O2a O    22.6909  -14.4425
            31  C1y C    21.4839  -16.5613
            32  O1a O    20.2576  -18.6734
            33  C1b C    23.8980  -13.7428
            34  O1a O    22.6272  -17.2547
            35  C1c C    25.1114  -14.4425
            36  C1b C    25.1114  -15.8420
            37  O2b O    26.3184  -13.7428
            38  O2b O    26.3184  -16.5291
            39  P1b P    27.7052  -13.7362
            40  P1b P    26.3184  -17.9287
            41  O1c O    29.1048  -13.7362
            42  O1c O    27.7052  -12.3430
            43  O3b O    27.7052  -15.1358
            44  O1c O    24.9315  -17.9352
            45  O1c O    27.7180  -17.9287
            46  O3b O    26.3184  -19.3219
BOND        48
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1 #Down
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Down
            18   12  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   20  22 1 #Up
            22   22  23 1
            23   24  23 1 #Up
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1 #Up
            30   27  31 1
            31   28  32 1 #Up
            32   30  33 1
            33   31  34 1 #Down
            34   33  35 1
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   39  43 2
            43   40  44 1
            44   40  45 1
            45   40  46 2
            46    7  11 1
            47   16  20 1
            48   28  31 1


entry: C04725
name: --- - Oligosaccharide containing 6-methyl-D-glucose units
formula: (C19H32O16)n
kcf:
ATOM        37
            1   C1y C    -0.5483   -0.4241
            2   C1y C    -0.5483    0.4069
            3   O2a O    -1.2621   -0.8310
            4   C1y C     0.1586   -0.8448
            5   O2x O     0.1586    0.8138
            6   C1c C    -1.2621    0.8138
            7   C1y C    -1.9759   -1.2448
            8   C1y C     0.8793   -0.4241
            9   O1a O     0.1828   -1.5966
            10  C1y C     0.8793    0.4069
            11  C1a C    -1.9724    0.4034
            12  O1a O    -1.2690    1.7207
            13  O2x O    -2.6966   -0.8345
            14  C1y C    -1.9759   -2.0724
            15  O1a O     1.6414   -0.7724
            16  O2a O     1.5931    0.8172
            17  C1y C    -3.4034   -1.2448
            18  C1y C    -2.6966   -2.4931
            19  O1a O    -1.2621   -2.4828
            20  C1y C     2.3000    1.2276
            21  C1y C    -3.4034   -2.0724
            22  C1b C    -4.1517   -0.8552
            23  O1a O    -2.6931   -3.3690
            24  C1y C     2.3000    2.0552
            25  C1y C     3.0138    0.8069
            26  O1a O    -4.0793   -2.5414
            27  O1a O    -4.1138   -0.0138
            28  O2x O     3.0138    2.4655
            29  C1b C     1.5931    2.4655
            30  C1y C     3.7345    1.2276
            31  O1a O     3.0103   -0.0138
            32  Z   *    -5.4586   -2.5414
            33  C1y C     3.7345    2.0552
            34  O1a O     1.5931    3.2862
            35  O1a O     4.5138    0.8241
            36  O1a O     4.4414    2.4655
            37  Z   *     5.6586    2.4655
BOND        39
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   10  16 1 #Up
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   20  16 1 #Down
            20   17  21 1
            21   17  22 1 #Up
            22   18  23 1 #Up
            23   20  24 1
            24   20  25 1
            25   21  26 1 #Down
            26   22  27 1
            27   24  28 1
            28   24  29 1 #Up
            29   25  30 1
            30   25  31 1 #Up
            31   26  32 1
            32   28  33 1
            33   29  34 1
            34   30  35 1 #Down
            35   33  36 1 #Down
            36   36  37 1
            37    8  10 1
            38   18  21 1
            39   30  33 1


entry: C04727
name:
--- 
- "[Propionyl-CoA:carbon-dioxide ligase (ADP-forming)]"
- "[Propanoyl-CoA:carbon-dioxide ligase (ADP-forming)]"


entry: C04728
name: --- - tRNA containing 5-methylaminomethyl-2-thiouridylate
formula: C16H27N3O11PSR(C5H8O6PR)n
kcf:
ATOM        46
            1   C1y C     2.6138   -2.8897
            2   N4y N     3.0276   -1.7310
            3   O2x O     1.9793   -2.4379
            4   C1y C     2.3724   -3.6379
            5   C8x C     3.7138   -1.3310
            6   C8y C     2.3517   -1.3310
            7   C1y C     1.3483   -2.8897
            8   C1y C     1.5862   -3.6379
            9   O1a O     2.9828   -4.4138
            10  C8y C     3.7138   -0.5448
            11  N5x N     2.3517   -0.5448
            12  S1a S     1.6724   -1.7207
            13  C1b C     0.6034   -2.6483
            14  O1a O     1.1276   -4.2724
            15  C8y C     3.0276   -0.1517
            16  C1b C     4.3931   -0.1517
            17  O2b O     0.3345   -1.8862
            18  O1a O     3.0241    0.6310
            19  N1b N     5.0690   -0.5379
            20  P1b P    -1.1138   -1.8724
            21  C1a C     5.9759    0.2103
            22  O2b O    -1.1138   -1.0897
            23  O1c O    -1.1172   -2.7517
            24  O3b O    -1.8931   -1.8724
            25  C1y C    -0.5586   -0.0759
            26  C1y C    -0.8000    0.6690
            27  C1y C     0.2414   -0.0759
            28  O2x O    -0.1724    1.1276
            29  C1b C    -1.1828    1.4586
            30  C1y C     0.4690    0.6552
            31  O1a O     0.8655   -0.7690
            32  O2b O    -1.9621    1.4586
            33  R   R     1.2207    0.8966
            34  P1b P    -3.2621    1.4586
            35  O2b O    -3.2621    2.2483
            36  O1c O    -3.2552    0.5621
            37  O3b O    -4.0448    1.4586
            38  C1y C    -3.2621    3.0241
            39  C1y C    -3.5034    3.7690
            40  C1y C    -2.4586    3.0241
            41  O2x O    -2.8724    4.2276
            42  C1b C    -3.8759    4.5310
            43  C1y C    -2.2310    3.7552
            44  O1a O    -1.8966    2.3655
            45  O1a O    -4.6552    4.5310
            46  R   R    -1.4828    3.9931
BOND        49
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   25  22 1 #Down
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   27  31 1 #Down
            31   29  32 1
            32   30  33 1 #Up
            33   32  34 1
            34   34  35 1
            35   34  36 1
            36   34  37 2
            37   38  35 1 #Down
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1 #Up
            42   40  43 1
            43   40  44 1 #Down
            44   42  45 1
            45   43  46 1 #Up
            46    7   8 1
            47   11  15 2
            48   28  30 1
            49   41  43 1


entry: C04729
name: --- - trans-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide - trans-2-Chlorodienelactone
formula: C6H3ClO4
kcf:
ATOM        11
            1   C2y C    31.8500  -14.0700
            2   C7x C    31.4300  -12.7400
            3   C2x C    33.2500  -14.0700
            4   X   Cl   31.0100  -15.2600
            5   O7x O    32.5500  -11.9700
            6   O7x O    30.1000  -12.3200
            7   C2y C    33.6700  -12.7400
            8   C2b C    35.0000  -12.3200
            9   C6a C    35.2800  -10.9200
            10  O6a O    36.6100  -10.5000
            11  O6a O    34.2300  -10.0100
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 2
            8     5   7 1
            9     8   9 1
            10    9  10 1
            11    9  11 2


entry: C04730
formula: C42H73N2O21R
name:
--- 
- GM3
- (N-Acetylneuraminyl)-D-galactosyl-D-glucosylceramide
- alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D- glucosylceramide
- N-Acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D- glucosylceramide
- Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer

kcf:
ATOM        66
            1   O2a O    10.7371  -18.6551
            2   C1y C    10.7841  -17.2465
            3   C1y C    12.0049  -16.5892
            4   C1y C     9.6102  -16.5422
            5   C1y C    12.0049  -15.2275
            6   O1a O    12.9909  -17.1057
            7   C1y C     9.6102  -15.1336
            8   O1a O     8.3425  -17.1995
            9   O2a O    13.2258  -14.5232
            10  O2x O    10.8311  -14.4763
            11  C1b C     8.4365  -14.4293
            12  C1y C    14.4465  -13.8658
            13  O1a O     7.2626  -15.1336
            14  C1y C    14.4465  -12.5042
            15  C1y C    15.6204  -14.6171
            16  O2x O    15.6204  -11.8468
            17  C1b C    13.2258  -11.7529
            18  C1y C    16.8412  -13.9128
            19  O1a O    15.5734  -15.9788
            20  C1y C    16.8412  -12.5511
            21  O1a O    12.0519  -12.5042
            22  O1a O    18.0151  -14.6640
            23  O2a O    18.0619  -11.8938
            24  C1b C    19.2828  -12.5981
            25  C1c C    20.4566  -11.8468
            26  C1c C    21.6775  -12.5511
            27  N1b N    20.4566  -10.4852
            28  C2b C    22.8982  -11.8468
            29  O1a O    21.7244  -13.9597
            30  C5a C    21.6305   -9.7339
            31  C2b C    24.1190  -12.5511
            32  O5a O    21.6305   -8.3722
            33  R   R    22.8512  -10.4382
            34  C1b C    25.3399  -11.7999
            35  C1b C    26.5137  -12.5042
            36  C1b C    27.7345  -11.7999
            37  C1b C    28.9553  -12.4572
            38  C1b C    30.1761  -11.7529
            39  C1b C    31.3969  -12.4572
            40  C1b C    32.6177  -11.7529
            41  C1b C    33.7916  -12.4102
            42  C1b C    35.0123  -11.7059
            43  C1b C    36.2331  -12.4102
            44  C1b C    37.4540  -11.7059
            45  C1b C    38.6748  -12.3633
            46  C1a C    39.8955  -11.6590
            47  C1z C     9.2816  -19.7820
            48  O2x O     8.1077  -19.0777
            49  C1x C     9.2816  -21.1437
            50  C6a C    10.4554  -20.3925
            51  C1y C     6.8870  -19.7820
            52  C1y C     8.1077  -21.8480
            53  O6a O    11.6293  -19.6882
            54  O6a O    10.4554  -21.8011
            55  C1y C     6.8870  -21.1437
            56  O1a O     8.1077  -23.2097
            57  C1c C     5.6661  -19.0307
            58  C1c C     5.6661  -17.6221
            59  C1b C     4.3983  -16.8709
            60  O1a O     4.3983  -15.4153
            61  O1a O     4.3983  -19.7820
            62  O1a O     6.8870  -16.8709
            63  N1b N     5.6661  -21.8480
            64  C5a C     5.6661  -23.3036
            65  C1a C     4.3983  -24.0079
            66  O5a O     6.8870  -24.0079
BOND        68
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1
            10    7  11 1 #Up
            11   12   9 1 #Down
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Up
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   17  21 1
            21   18  22 1 #Down
            22   20  23 1 #Up
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1 #Down
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   28  31 2
            31   30  32 2
            32   30  33 1
            33   31  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46    7  10 1
            47   18  20 1
            48   47  48 1
            49   47   1 1 #Down
            50   47  49 1
            51   47  50 1 #Up
            52   48  51 1
            53   49  52 1
            54   50  53 1
            55   50  54 2
            56   51  55 1
            57   52  56 1 #Down
            58   52  55 1
            59   51  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   57  61 1 #Down
            64   58  62 1 #Up
            65   55  63 1 #Up
            66   63  64 1
            67   64  65 1
            68   64  66 2


entry: C04731
name: --- - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide
formula: C12H15NO
kcf:
ATOM        14
            1   C2y C    17.7315  -17.3289
            2   C8y C    17.7252  -18.6824
            3   C1x C    18.9168  -16.6364
            4   C2x C    16.5526  -16.6364
            5   C8x C    16.5462  -19.3624
            6   C8x C    18.8918  -19.3624
            7   C1x C    18.9168  -15.2640
            8   C1x C    16.5526  -15.2640
            9   C8x C    16.5337  -20.7161
            10  C8x C    18.8980  -20.7161
            11  N2y N    17.7315  -14.5840
            12  C8x C    17.7190  -21.3960
            13  C1a C    19.4345  -14.0102
            14  O3a O    17.6801  -13.0932
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14    8  11 1
            15   10  12 2


entry: C04732
name: --- - 4-(1-D-Ribitylamino)-5-amino-2,6-dihydroxypyrimidine - 4-(1-D-Ribitylamino)-5-aminouracil
formula: C9H16N4O6
kcf:
ATOM        19
            1   C8y C    18.0496  -15.8337
            2   C8y C    18.0496  -14.4037
            3   N1b N    19.5314  -15.9311
            4   N4x N    16.8147  -16.5550
            5   C8y C    16.8147  -13.6954
            6   N1a N    19.2715  -13.6888
            7   C1b C    18.7385  -17.0230
            8   C8y C    15.5863  -15.8337
            9   N4x N    15.5863  -14.4037
            10  O5x O    16.8082  -12.2850
            11  C1c C    19.2779  -17.9524
            12  O5x O    14.3580  -16.5356
            13  C1c C    20.5062  -18.6543
            14  O1a O    18.0560  -18.6609
            15  C1c C    20.5062  -20.0647
            16  O1a O    21.7282  -17.9460
            17  C1b C    21.7348  -20.7732
            18  O1a O    19.2845  -20.7796
            19  O1a O    21.7348  -22.1834
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19    8   9 1


entry: C04733
name: --- - 4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate
formula: C12H16O12
kcf:
ATOM        24
            1   C1y C    19.8538  -16.5561
            2   C1y C    19.8538  -15.1509
            3   O2a O    18.6466  -17.2462
            4   C1y C    21.0547  -17.2652
            5   O2x O    21.0547  -14.4548
            6   C6a C    18.6531  -14.4548
            7   C1y C    17.4457  -17.9488
            8   C1y C    22.2747  -16.5561
            9   O1a O    21.0547  -18.6577
            10  C1y C    22.2747  -15.1509
            11  O6a O    18.6531  -13.0686
            12  O6a O    17.3308  -15.1829
            13  O2x O    16.2257  -17.2525
            14  C1y C    17.4457  -19.3540
            15  O1a O    23.4821  -17.2462
            16  O1a O    23.4756  -14.4548
            17  C2y C    15.0247  -17.9488
            18  C1y C    16.2257  -20.0629
            19  O1a O    18.6466  -20.0439
            20  C2x C    15.0247  -19.3540
            21  C6a C    13.8175  -17.2525
            22  O1a O    16.2194  -21.4491
            23  O6a O    13.8175  -15.8600
            24  O6a O    12.6166  -17.9488
BOND        25
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   10  16 1 #Up
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   17  20 2
            20   17  21 1
            21   18  22 1 #Up
            22   21  23 1
            23   21  24 2
            24    8  10 1
            25   18  20 1


entry: C04734
formula: C10H15N4O9P
name:
--- 
- 1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide
- 5'-Phosphoribosyl-5-formamido-4-imidazolecarboxamide
- 5-Formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide
- 5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide

kcf:
ATOM        24
            1   N4y N    19.7152  -16.9504
            2   C1y C    18.7553  -18.1793
            3   C8y C    21.1169  -16.9504
            4   C8x C    19.2928  -15.6192
            5   O2x O    17.6223  -17.3663
            6   C1y C    18.3200  -19.5104
            7   C8y C    21.5457  -15.6192
            8   N1b N    21.9362  -18.0768
            9   N5x N    20.4129  -14.8127
            10  C1y C    16.5024  -18.1793
            11  C1y C    16.9248  -19.5104
            12  O1a O    19.1393  -20.6369
            13  C5a C    22.8642  -15.1840
            14  C4a C    21.3665  -19.3504
            15  C1b C    15.1775  -17.7440
            16  O1a O    16.0990  -20.6369
            17  N1a N    23.9010  -16.1120
            18  O5a O    23.1458  -13.8207
            19  O4a O    22.1921  -20.4706
            20  O2b O    14.8960  -16.3807
            21  P1b P    13.5006  -16.3807
            22  O1c O    12.1054  -16.3807
            23  O1c O    13.5006  -14.9855
            24  O3b O    13.4878  -17.7696
BOND        25
            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 1
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 1
            17   13  18 2
            18   14  19 2
            19   15  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24    7   9 1
            25   10  11 1


entry: C04737
formula: C37H66NO18R
name:
--- 
- Trihexosylceramide
- Gal-alpha1->4Gal-beta1->4Glc-beta1->1'Cer
- Gal-alpha1->4LacCer
- D-Galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide
- Globotriosylceramide

kcf:
ATOM        57
            1   C1c C     9.6110   -7.2491
            2   C1c C    10.3381   -7.6526
            3   N1b N     9.6041   -6.4212
            4   C1b C     8.8976   -7.6699
            5   C2b C    11.0508   -7.2353
            6   O1a O    10.3450   -8.4840
            7   C5a C    10.3099   -6.0004
            8   O2a O     8.1773   -7.2629
            9   C2b C    11.7711   -7.6388
            10  O5a O    10.3030   -5.1759
            11  R   R    11.0301   -6.4074
            12  C1b C    12.4879   -7.2215
            13  C1b C    13.2074   -7.6251
            14  C1b C    13.9242   -7.2077
            15  C1b C    14.6445   -7.6113
            16  C1b C    15.3605   -7.1939
            17  C1b C    16.0808   -7.5934
            18  C1b C    16.7976   -7.1725
            19  C1b C    17.5213   -7.5796
            20  C1b C    18.2340   -7.1587
            21  C1b C    18.9577   -7.5658
            22  C1b C    19.6711   -7.1449
            23  C1b C    20.3940   -7.5520
            24  C1a C    21.1074   -7.1311
            25  C1y C     3.1609  -10.1522
            26  C1y C     3.1609   -9.3161
            27  O2a O     2.4507  -10.5629
            28  C1y C     3.8746  -10.5629
            29  O2x O     3.8746   -8.9129
            30  C1b C     2.4507   -8.9129
            31  C1y C     1.7288  -10.9661
            32  C1y C     4.6000  -10.1522
            33  O1a O     3.8746  -11.3914
            34  C1y C     4.6000   -9.3161
            35  O1a O     1.8255   -9.4419
            36  O2x O     1.0074  -10.5629
            37  C1y C     1.7288  -11.7911
            38  O1a O     5.3102  -10.5629
            39  O2a O     5.3102   -8.9129
            40  C1y C     0.3048  -10.9661
            41  C1y C     1.0074  -12.2129
            42  O1a O     2.4507  -12.2129
            43  C1y C     6.0280   -8.5022
            44  C1y C     0.3048  -11.7911
            45  C1b C    -0.4164  -10.5629
            46  O1a O     1.0151  -13.0414
            47  C1y C     6.0280   -7.6695
            48  C1y C     6.7458   -8.9129
            49  O1a O    -0.4164  -12.2129
            50  O1a O    -1.0415  -11.0919
            51  O2x O     6.7458   -7.2629
            52  C1b C     5.3178   -7.2629
            53  C1y C     7.4706   -8.5022
            54  O1a O     6.7458   -9.7414
            55  C1y C     7.4706   -7.6695
            56  O1a O     4.6850   -7.7919
            57  O1a O     8.1773   -8.9129
BOND        59
            1     5   9 2
            2     7  10 2
            3     7  11 1
            4     9  12 1
            5    12  13 1
            6    13  14 1
            7    14  15 1
            8    15  16 1
            9    16  17 1
            10   17  18 1
            11   18  19 1
            12   19  20 1
            13   20  21 1
            14   21  22 1
            15   22  23 1
            16   23  24 1
            17    1   2 1
            18    1   3 1 #Down
            19    1   4 1
            20    2   5 1
            21    2   6 1 #Up
            22    3   7 1
            23    4   8 1
            24   25  26 1
            25   25  27 1 #Up
            26   25  28 1
            27   26  29 1
            28   26  30 1 #Up
            29   31  27 1 #Down
            30   28  32 1
            31   28  33 1 #Up
            32   29  34 1
            33   30  35 1
            34   31  36 1
            35   31  37 1
            36   32  38 1 #Down
            37   34  39 1 #Up
            38   36  40 1
            39   37  41 1
            40   37  42 1 #Down
            41   43  39 1 #Down
            42   40  44 1
            43   40  45 1 #Up
            44   41  46 1 #Up
            45   43  47 1
            46   43  48 1
            47   44  49 1 #Up
            48   45  50 1
            49   47  51 1
            50   47  52 1 #Up
            51   48  53 1
            52   48  54 1 #Up
            53   51  55 1
            54   52  56 1
            55   53  57 1 #Down
            56   55   8 1 #Up
            57   32  34 1
            58   41  44 1
            59   53  55 1


entry: C04738
formula: C31H53N3O19P2
name:
--- 
- UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine
- UDP-3-O-(beta-hydroxymyristoyl)-N-acetylglucosamine

kcf:
ATOM        55
            1   C1y C    -2.8138    0.8241
            2   C1y C    -2.8138    0.0655
            3   O2x O    -3.4690    1.2000
            4   O2b O    -2.1655    1.2034
            5   C1y C    -3.4690   -0.3172
            6   N1b N    -1.7690   -0.5517
            7   C1y C    -4.1207    0.8241
            8   P1b P    -1.4103    1.2000
            9   C1y C    -4.1207    0.0655
            10  O7a O    -3.4724   -1.0655
            11  C5a C    -0.8621   -0.2069
            12  C1b C    -4.7690    1.2000
            13  O2c O    -0.6621    1.2000
            14  O1c O    -1.4103    1.9517
            15  O3b O    -1.4103    0.4517
            16  O1a O    -4.7724   -0.3069
            17  C7a C    -3.4759   -1.8172
            18  C1a C    -0.2138   -0.5828
            19  O5a O    -0.8690    0.5448
            20  O1a O    -4.7690    1.9517
            21  P1b P     0.0897    1.2000
            22  C1b C    -2.8276   -2.1931
            23  O7a O    -4.1241   -2.1931
            24  O2b O     0.8379    1.1966
            25  O1c O     0.0897    1.9517
            26  O3b O     0.0862    0.4517
            27  C1c C    -2.1759   -1.8172
            28  C1b C     1.0000    0.4655
            29  C1b C    -1.5276   -2.1931
            30  O1a O    -2.1759   -1.0655
            31  C1y C     1.7138    0.2379
            32  C1b C    -0.8793   -1.8172
            33  O2x O     2.3103    0.6690
            34  C1y C     1.9552   -0.4793
            35  C1b C    -0.2276   -2.1931
            36  C1y C     2.9276    0.2207
            37  C1y C     2.7034   -0.4793
            38  O1a O     1.5172   -1.0897
            39  C1b C     0.4207   -1.8172
            40  N4y N     3.5138    1.4414
            41  O1a O     3.1483   -1.0862
            42  C1b C     1.0690   -2.1931
            43  C8y C     2.8690    1.8276
            44  C8x C     4.1759    1.8276
            45  C1b C     1.7207   -1.8172
            46  N4x N     2.8690    2.5862
            47  O5x O     2.2172    1.4586
            48  C8x C     4.1759    2.5862
            49  C1b C     2.3690   -2.1931
            50  C8y C     3.5172    2.9621
            51  C1b C     3.0172   -1.8172
            52  O5x O     3.5138    3.7138
            53  C1b C     3.6690   -2.1931
            54  C1b C     4.3172   -1.8172
            55  C1a C     4.9690   -2.1931
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 2
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   24  28 1
            28   27  29 1
            29   27  30 1
            30   31  28 1 #Up
            31   29  32 1
            32   31  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1 #Down
            38   35  39 1
            39   36  40 1 #Up
            40   37  41 1 #Down
            41   39  42 1
            42   40  43 1
            43   40  44 1
            44   42  45 1
            45   43  46 1
            46   43  47 2
            47   44  48 2
            48   45  49 1
            49   46  50 1
            50   49  51 1
            51   50  52 2
            52   51  53 1
            53   53  54 1
            54   54  55 1
            55    7   9 1
            56   36  37 1
            57   48  50 1


entry: C04739
name: --- - UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine
formula: C23H38N3O25P3
kcf:
ATOM        54
            1   C1y C     4.7862   -0.6379
            2   N4y N     5.3379    0.5103
            3   O2x O     4.2069   -0.2172
            4   C1y C     4.5759   -1.2966
            5   C8y C     4.7310    0.8724
            6   C8x C     5.9586    0.8724
            7   C1y C     3.6448   -0.6241
            8   C1y C     3.8724   -1.2966
            9   O1a O     4.9966   -1.8690
            10  N4x N     4.7310    1.5862
            11  O5x O     4.1172    0.5241
            12  C8x C     5.9586    1.5862
            13  C1b C     2.9724   -0.4103
            14  O1a O     3.4586   -1.8724
            15  C8y C     5.3414    1.9414
            16  O2b O     2.8241    0.2793
            17  O5x O     5.3379    2.6448
            18  P1b P     2.1172    0.2828
            19  O2c O     1.4103    0.2828
            20  O1c O     2.1172    0.9862
            21  O3b O     2.1138   -0.4241
            22  P1b P     0.7034    0.2828
            23  O2b O    -0.0034    0.2828
            24  O1c O     0.7034    0.9862
            25  O3b O     0.7034   -0.4241
            26  C1y C    -0.6103    0.0034
            27  C1y C    -0.6103   -0.7103
            28  O2x O    -1.2310    0.2828
            29  C1y C    -1.2276   -1.0690
            30  N1b N     0.2483   -1.1276
            31  C1y C    -1.8379    0.0034
            32  C1y C    -1.8379   -0.7103
            33  O1a O    -1.2310   -1.7759
            34  C5a C     0.2517   -1.8345
            35  C1b C    -2.4552    0.2828
            36  O1a O    -2.4517   -1.0586
            37  C1a C    -0.3621   -2.1862
            38  O5a O     0.8655   -2.1828
            39  O2b O    -2.4552    0.9862
            40  P1b P    -3.1586    0.9862
            41  O2b O    -3.8621    0.9862
            42  O1c O    -3.1621    1.6931
            43  O3b O    -3.1586    0.2828
            44  C1y C    -4.4724    0.6310
            45  O2x O    -5.0931    0.9828
            46  C1y C    -4.4724   -0.0828
            47  C1y C    -5.7035    0.6310
            48  C1y C    -5.0931   -0.4448
            49  O1a O    -3.8621   -0.4345
            50  C1y C    -5.7035   -0.0828
            51  C1b C    -6.3138    0.9828
            52  O1a O    -5.0931   -1.1483
            53  O1a O    -6.3172   -0.4310
            54  O1a O    -6.3138    1.6897
BOND        57
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 1
            42   40  43 2
            43   44  41 1 #Up
            44   44  45 1
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48   46  49 1 #Down
            49   47  50 1
            50   47  51 1 #Up
            51   48  52 1 #Up
            52   50  53 1 #Up
            53   51  54 1
            54    7   8 1
            55   12  15 1
            56   31  32 1
            57   48  50 1


entry: C04740
formula: C42H73N2O21R
name:
--- 
- alpha-N-Acetylneuraminyl-2,6-beta-galactosyl-1,4-beta-D- glucosylceramide
- Neu5Ac-alpha2->6Gal-beta1->4Glc-beta1->1'Cer

kcf:
ATOM        66
            1   C1c C    22.1200  -13.8600
            2   C1c C    23.3333  -14.5133
            3   N1b N    22.0733  -12.4600
            4   C1b C    20.9067  -14.5600
            5   C2b C    24.5467  -13.8133
            6   O1a O    23.3333  -15.9600
            7   C5a C    23.2867  -11.7600
            8   O2a O    19.6933  -13.8600
            9   C2b C    25.7600  -14.5133
            10  O5a O    23.2867  -10.3600
            11  R   R    24.5000  -12.4600
            12  C1b C    26.9733  -13.8133
            13  C1b C    28.1867  -14.4667
            14  C1b C    29.3533  -13.7667
            15  C1b C    30.5667  -14.4667
            16  C1b C    31.7800  -13.7667
            17  C1b C    32.9933  -14.4200
            18  C1b C    34.2067  -13.7200
            19  C1b C    35.4200  -14.4200
            20  C1b C    36.6333  -13.7200
            21  C1b C    37.8467  -14.3733
            22  C1b C    39.0600  -13.6733
            23  C1b C    40.2733  -14.3733
            24  C1a C    41.4867  -13.6733
            25  C1y C    16.1933  -14.5600
            26  O2x O    17.3600  -13.8600
            27  C1y C    16.1933  -15.9133
            28  C1y C    18.5267  -14.5600
            29  C1y C    17.3600  -16.5667
            30  O2a O    15.0267  -16.5667
            31  C1y C    18.5267  -15.9133
            32  O1a O    17.3600  -17.9200
            33  O1a O    19.6933  -16.5667
            34  C1b C    14.9800  -13.8600
            35  C1b C    10.0800  -16.7533
            36  C1y C    11.2467  -17.4067
            37  O2x O    12.3667  -16.7533
            38  C1y C    11.2467  -18.7600
            39  C1y C    13.5800  -17.4067
            40  C1y C    12.3667  -19.4133
            41  O1a O    10.0800  -19.4133
            42  C1y C    13.5800  -18.7600
            43  O1a O    12.4133  -20.7667
            44  O1a O    14.7467  -19.4133
            45  O1a O    13.7667  -14.5600
            46  O2a O     8.8667  -17.4533
            47  C1z C     7.6533  -16.7533
            48  O2x O     6.4867  -16.0533
            49  C1x C     7.6533  -18.1067
            50  C1y C     5.2733  -16.7533
            51  C1y C     6.4867  -18.8067
            52  C1y C     5.2733  -18.1067
            53  O1a O     6.4867  -20.1600
            54  C1c C     4.0600  -16.0067
            55  C1c C     4.0600  -14.6067
            56  C1b C     2.8000  -13.8600
            57  O1a O     2.8000  -12.4133
            58  O1a O     2.8000  -16.7533
            59  O1a O     5.2733  -13.8600
            60  N1b N     4.0600  -18.8067
            61  C5a C     4.0600  -20.2533
            62  C1a C     2.8000  -20.9533
            63  O5a O     5.2733  -20.9533
            64  C6a C     8.3533  -15.5400
            65  O6a O     9.7533  -15.5400
            66  O6a O     7.6533  -14.3267
BOND        68
            1    29  31 1
            2    25  34 1 #Up
            3     4   8 1
            4     5   9 2
            5     7  10 2
            6     7  11 1
            7     9  12 1
            8    12  13 1
            9    13  14 1
            10   14  15 1
            11   15  16 1
            12   16  17 1
            13   17  18 1
            14   18  19 1
            15   19  20 1
            16   20  21 1
            17   21  22 1
            18   22  23 1
            19   23  24 1
            20    1   2 1
            21    1   3 1 #Down
            22    1   4 1
            23    2   5 1
            24    2   6 1 #Up
            25    3   7 1
            26   25  26 1
            27   25  27 1
            28   26  28 1
            29   27  29 1
            30   27  30 1 #Down
            31   28  31 1
            32   28   8 1 #Up
            33   29  32 1 #Up
            34   31  33 1 #Down
            35   36  35 1 #Up
            36   36  37 1
            37   36  38 1
            38   37  39 1
            39   38  40 1
            40   38  41 1 #Up
            41   39  42 1
            42   39  30 1 #Up
            43   40  43 1 #Up
            44   42  44 1 #Down
            45   40  42 1
            46   34  45 1
            47   35  46 1
            48   47  48 1
            49   47  49 1
            50   48  50 1
            51   49  51 1
            52   50  52 1
            53   51  53 1 #Down
            54   51  52 1
            55   50  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   54  58 1 #Down
            60   55  59 1 #Up
            61   52  60 1 #Up
            62   60  61 1
            63   61  62 1
            64   61  63 2
            65   47  64 1 #Up
            66   47  46 1 #Down
            67   64  65 2
            68   64  66 1


entry: C04741
name: --- - Alprostadil - Prostaglandin E1 - (13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate
formula: C20H34O5
kcf:
ATOM        25
            1   C1y C    23.5830  -17.4951
            2   C1y C    23.5770  -18.9049
            3   C5x C    22.2430  -17.0640
            4   C1b C    24.7947  -16.7901
            5   C1y C    22.2604  -19.3360
            6   C2b C    24.7947  -19.5983
            7   C1x C    21.4215  -18.2057
            8   O5x O    21.8061  -15.7356
            9   C1b C    26.0066  -17.4951
            10  O1a O    21.8409  -20.6703
            11  C2b C    26.0066  -18.9049
            12  C1b C    27.2243  -16.7901
            13  C1c C    27.2243  -19.5983
            14  C1b C    28.4301  -17.4951
            15  C1b C    28.4360  -18.9049
            16  O1a O    27.2243  -21.0023
            17  C1b C    29.6477  -16.7901
            18  C1b C    29.6477  -19.5983
            19  C1b C    30.8654  -17.4951
            20  C1b C    30.8654  -18.9049
            21  C6a C    32.0773  -16.7901
            22  C1b C    32.0773  -19.5983
            23  O6a O    33.2890  -17.5009
            24  O6a O    32.0306  -15.4268
            25  C1a C    33.2950  -18.9049
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: C04742
formula: C20H32O3
name:
--- 
- (15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate
- (15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate
- (5Z,8Z,11Z,13E)-(15S)-15-Hydroxyicosa-5,8,11,13-tetraenoic acid
- 15(S)-HETE

kcf:
ATOM        23
            1   C2b C    27.7678  -20.8457
            2   C2b C    26.4866  -20.8514
            3   C1b C    28.8660  -21.4892
            4   C1b C    25.3766  -21.5071
            5   C1b C    29.9703  -20.8457
            6   C2b C    24.2606  -20.8634
            7   C1b C    31.0744  -21.4892
            8   C2b C    22.9911  -20.8694
            9   C6a C    32.1787  -20.8457
            10  C1b C    21.8928  -23.0245
            11  O6a O    33.2886  -21.4834
            12  O6a O    32.1787  -19.5703
            13  C2b C    22.9084  -25.2210
            14  C2b C    24.1898  -25.2150
            15  C2b C    25.2880  -24.5655
            16  C2b C    26.3979  -25.1974
            17  C1c C    27.6617  -25.1914
            18  C1b C    28.7540  -24.5479
            19  C1b C    29.8462  -25.1796
            20  C1b C    30.9387  -24.5418
            21  C1b C    32.0368  -25.1737
            22  C1a C    33.1292  -24.5301
            23  O1a O    28.3070  -26.8103
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            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   17  23 1 #Down


entry: C04744
name: --- - 2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine
formula: C6H9N5O2
kcf:
ATOM        13
            1   C8y C    17.9994  -16.9327
            2   C8y C    17.9994  -15.5534
            3   C8y C    19.1844  -17.6286
            4   N1c N    16.8645  -18.0675
            5   N5x N    19.1844  -14.8761
            6   N1a N    16.8207  -14.8761
            7   N5x N    20.3819  -16.9327
            8   O1a O    19.1780  -18.9955
            9   C4a C    15.6858  -17.3778
            10  C1a C    16.8583  -19.5848
            11  C8y C    20.3819  -15.5534
            12  O4a O    14.5008  -18.0549
            13  N1a N    21.5606  -14.8700
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    9  12 2
            12   11  13 1
            13    7  11 1


entry: C04746
name: --- - 3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate
formula: C28H46O3
kcf:
ATOM        31
            1   C1y C    15.6686  -17.2672
            2   C2y C    16.8538  -17.9461
            3   C1z C    14.4958  -17.9585
            4   C1x C    15.6563  -15.8907
            5   C1y C    18.0450  -17.2549
            6   C2x C    16.8351  -19.3534
            7   C1y C    14.4958  -19.3164
            8   C1x C    13.3170  -17.2856
            9   C1a C    14.2057  -16.6128
            10  C1x C    16.8475  -15.1994
            11  C1z C    18.0511  -15.8784
            12  C1x C    20.4584  -17.2486
            13  C1x C    15.6810  -19.9953
            14  C1y C    13.3170  -20.0014
            15  C1x C    12.1505  -17.9585
            16  C1y C    19.2425  -15.1871
            17  C1a C    17.7979  -14.4856
            18  C1x C    20.4337  -15.8845
            19  C1y C    12.1505  -19.3164
            20  C6a C    13.3109  -21.3408
            21  C1c C    19.2178  -14.0698
            22  O1a O    10.9900  -19.9767
            23  O6a O    12.2142  -22.0074
            24  O6a O    14.4774  -22.0136
            25  C1b C    20.4151  -13.1811
            26  C1a C    17.7981  -13.2160
            27  C1b C    21.5755  -13.8539
            28  C1b C    22.7420  -13.1872
            29  C1c C    23.9024  -13.8663
            30  C1a C    25.0629  -13.1995
            31  C1a C    23.8964  -15.2055
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 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   14  20 1 #Down
            20   16  21 1
            21   19  22 1 #Up
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31    7  13 1
            32   10  11 1
            33   15  19 1
            34   16  18 1


entry: C04748
name: --- - Protein C-terminal S-farnesyl-L-cysteine methyl ester
formula: C20H33N2O3SR(C2H2NOR)n
kcf:
ATOM        32
            1   N1a N     8.5958   -6.7667
            2   C1c C     9.3083   -6.3500
            3   C5a C    10.0250   -6.7625
            4   N1b N    11.0292   -6.3458
            5   C1c C    11.7458   -6.7583
            6   C5a C    12.4625   -6.3417
            7   N1b N    13.5167   -6.7542
            8   C1c C    14.2292   -6.3375
            9   C7a C    14.9458   -6.7500
            10  O7a O    15.6625   -6.3333
            11  R   R     9.3065   -5.5208
            12  O5a O    10.0268   -7.5917
            13  R   R    11.7476   -7.5875
            14  O5a O    12.4607   -5.5125
            15  S2a S    14.2274   -5.5083
            16  O7a O    14.9476   -7.5792
            17  C1b C    14.9417   -5.0958
            18  C2b C    15.6583   -5.5042
            19  C2c C    16.3750   -5.0917
            20  C1b C    17.0917   -5.5000
            21  C1b C    17.8083   -5.0875
            22  C2b C    18.5250   -5.4958
            23  C2c C    19.2375   -5.0833
            24  C1b C    19.9542   -5.4917
            25  C1b C    20.6708   -5.0792
            26  C2b C    21.3875   -5.4875
            27  C2c C    22.1042   -5.0750
            28  C1a C    22.8208   -5.4833
            29  C1a C    16.3732   -4.2625
            30  C1a C    19.2357   -4.2542
            31  C1a C    22.1024   -4.2458
            32  C1a C    16.3782   -6.7436
BOND        31
            1     9  16 2
            2    15  17 1
            3     8   9 1
            4    17  18 1
            5     4   5 1
            6    18  19 2
            7     9  10 1
            8    19  20 1
            9     2   3 1
            10   20  21 1
            11    2  11 1 #Up
            12   21  22 1
            13    5   6 1
            14   22  23 2
            15    3  12 2
            16   23  24 1
            17    1   2 1
            18   24  25 1
            19    5  13 1 #Down
            20   25  26 1
            21    6   7 1
            22   26  27 2
            23    6  14 2
            24   27  28 1
            25    3   4 1
            26   19  29 1
            27    8  15 1 #Up
            28   23  30 1
            29    7   8 1
            30   27  31 1
            31   10  32 1


entry: C04750
formula: C14H24NO11R
name:
--- 
- beta-D-Galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R
- beta-D-Galactosyl-1,3-N-acetyl-D-galactosaminyl-R
- Glycoprotein D-galactosyl-1,3-N-acetyl-D-galactosamine

kcf:
ATOM        27
            1   C1y C    18.4145  -16.5471
            2   C1y C    19.6270  -15.8361
            3   O2a O    18.4145  -17.9947
            4   C1y C    17.2210  -15.8361
            5   C1y C    19.6270  -14.4395
            6   N1b N    21.2777  -16.6299
            7   C1y C    17.0747  -18.7566
            8   C1y C    17.2210  -14.4395
            9   O1a O    16.0212  -16.5217
            10  O2x O    18.4145  -13.7537
            11  O2a O    20.8205  -13.7475
            12  C5a C    21.2777  -18.2175
            13  O2x O    15.8685  -18.0647
            14  C1y C    17.0747  -20.1532
            15  C1b C    16.0212  -13.7537
            16  R   R    22.0203  -14.4331
            17  C1a C    20.1541  -18.9095
            18  O5a O    22.4775  -18.9031
            19  C1y C    14.6687  -18.7566
            20  C1y C    15.8685  -20.8579
            21  O1a O    18.2745  -20.8390
            22  O1a O    16.0212  -12.3698
            23  C1y C    14.6687  -20.1532
            24  C1b C    13.6152  -17.9947
            25  O1a O    15.8620  -22.2356
            26  O1a O    13.4687  -20.8390
            27  O1a O    13.4752  -16.9671
BOND        28
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   20  25 1 #Up
            25   23  26 1 #Up
            26   24  27 1
            27    8  10 1
            28   20  23 1


entry: C04751
formula: C9H14N3O9P
name:
--- 
- 1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate
- 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylate
- 1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazole
- 5'-Phosphoribosyl-5-amino-4-imidazolecarboxylate
- 1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazole
- 5'-Phosphoribosyl-4-carboxy-5-aminoimidazole
- 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate

kcf:
ATOM        22
            1   N4y N    19.7356  -16.9708
            2   C1y C    18.7758  -18.1993
            3   C8y C    21.1369  -16.9708
            4   C8x C    19.3133  -15.6400
            5   O2x O    17.6370  -17.3931
            6   C1y C    18.3408  -19.5302
            7   C8y C    21.5655  -15.6400
            8   N1a N    21.9557  -18.0969
            9   N5x N    20.4329  -14.8338
            10  C1y C    16.5237  -18.1993
            11  C1y C    16.9459  -19.5302
            12  O1a O    19.1597  -20.6563
            13  C6a C    22.8835  -15.2049
            14  C1b C    15.1993  -17.7642
            15  O1a O    16.1205  -20.6563
            16  O6a O    23.9201  -16.1391
            17  O6a O    23.1651  -13.8420
            18  O2b O    14.9176  -16.4015
            19  P1b P    13.5165  -16.4015
            20  O1c O    12.1281  -16.4015
            21  O1c O    13.5229  -15.0130
            22  O3b O    13.5101  -17.7963
BOND        23
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     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   10  14 1 #Up
            14   11  15 1 #Down
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    7   9 1
            23   10  11 1


entry: C04752
formula: C6H11N3O7P2
name:
--- 
- 2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate
- 4-Amino-2-methyl-5-diphosphomethylpyrimidine

kcf:
ATOM        18
            1   C8y C    20.2026  -17.2153
            2   C1b C    18.9894  -17.9086
            3   C8y C    21.4091  -17.9278
            4   C8x C    20.2026  -15.8033
            5   O2b O    17.7829  -17.2025
            6   N5x N    22.6351  -17.2153
            7   N1a N    21.4028  -19.3206
            8   N5x N    21.4091  -15.1038
            9   P1b P    16.3836  -17.1961
            10  C8y C    22.6351  -15.8033
            11  O2c O    14.9909  -17.2025
            12  O1c O    16.3836  -15.8033
            13  O3b O    16.3772  -18.5953
            14  C1a C    23.8416  -15.1038
            15  P1b P    13.5916  -17.1961
            16  O1c O    12.1990  -17.1961
            17  O1c O    13.5916  -15.8033
            18  O3b O    13.5853  -18.5953
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    9  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    8  10 2


entry: C04753
name: --- - D-Galactosyl-D-galactosyl-D-glucosyl-N-acylsphingosine
formula: C37H66NO18R
kcf:
ATOM        57
            1   C1y C    -3.1655   -0.7690
            2   C1y C    -3.1655   -0.1172
            3   O2a O    -3.7241   -1.0862
            4   C1y C    -2.6103   -1.0966
            5   O2x O    -2.6103    0.2034
            6   C1b C    -3.7241    0.2034
            7   C1y C    -4.2828   -1.4103
            8   C1y C    -2.0448   -0.7690
            9   O1a O    -2.6103   -1.7379
            10  C1y C    -2.0448   -0.1172
            11  O1a O    -3.7241    0.8483
            12  O2x O    -4.8448   -1.0897
            13  C1y C    -4.2828   -2.0621
            14  O1a O    -1.4897   -1.0897
            15  O2a O    -1.4897    0.2069
            16  C1y C    -5.4035   -1.4103
            17  C1y C    -4.8448   -2.3897
            18  O1a O    -3.7241   -2.3828
            19  C1y C    -0.9310    0.5241
            20  C1y C    -5.4035   -2.0621
            21  C1b C    -5.9621   -1.0897
            22  O1a O    -4.8483   -3.0345
            23  C1y C    -0.9310    1.1759
            24  C1y C    -0.3724    0.1966
            25  O1a O    -5.9621   -2.3793
            26  O1a O    -5.9621   -0.4448
            27  O2x O    -0.3724    1.4966
            28  C1b C    -1.4862    1.4966
            29  C1y C     0.1897    0.5241
            30  O1a O    -0.3759   -0.4448
            31  C1y C     0.1897    1.1759
            32  O1a O    -1.4862    2.1414
            33  O1a O     0.7483    0.2034
            34  O2a O     0.7483    1.5000
            35  C1b C     1.3035    1.8241
            36  C1c C     1.8621    1.5000
            37  C1c C     2.4207    1.8241
            38  N1b N     1.8586    0.8586
            39  C2b C     2.9759    1.5000
            40  O1a O     2.4207    2.4655
            41  C5a C     2.4138    0.5310
            42  C2b C     3.5345    1.8241
            43  O5a O     2.9724    0.8483
            44  R   R     2.4276   -0.0897
            45  C1b C     4.0897    1.5000
            46  C1b C     4.6483    1.8241
            47  C1b C     5.2035    1.5000
            48  C1b C     5.7621    1.8241
            49  C1b C     6.3138    1.4966
            50  C1b C     6.3069    0.8310
            51  C1b C     5.7690    0.5276
            52  C1b C     5.7759   -0.1172
            53  C1b C     5.2241   -0.4448
            54  C1b C     5.2310   -1.0862
            55  C1b C     4.6759   -1.4138
            56  C1b C     4.6862   -2.0586
            57  C1a C     4.1310   -2.3862
BOND        59
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   27  31 1
            31   28  32 1
            32   29  33 1 #Down
            33   31  34 1 #Up
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1
            40   38  41 1
            41   39  42 2
            42   41  43 2
            43   41  44 1
            44   42  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57    8  10 1
            58   17  20 1
            59   29  31 1


entry: C04755
name: --- - Glycoprotein N-acetyl-D-glucosaminyl-phospho-D-mannose
formula: C42H71N6O31P
kcf:
ATOM        80
            1   C1y C     1.9138    0.2276
            2   C1y C     1.6000   -0.1793
            3   O2a O     2.4138    0.1621
            4   O2x O     1.7207    0.7034
            5   C1y C     1.0966   -0.1069
            6   N1b N     1.7931   -0.6517
            7   C1y C     2.9172    0.0931
            8   C1y C     1.2138    0.7690
            9   C1y C     0.9034    0.3690
            10  O1a O     0.7862   -0.5069
            11  C5a C     1.4793   -1.0483
            12  C1y C     3.2276    0.4931
            13  C1y C     3.1103   -0.3828
            14  C1b C     1.0207    1.2379
            15  O2a O     0.4000    0.4379
            16  C1a C     1.6724   -1.5207
            17  O5a O     0.9793   -0.9793
            18  O2x O     3.7345    0.4276
            19  C1b C     3.0345    0.9621
            20  C1y C     3.6138   -0.4552
            21  O1a O     2.7966   -0.7828
            22  O1a O     1.3310    1.6379
            23  C1y C    -0.0966    0.5034
            24  C1y C     3.9276   -0.0483
            25  O1a O     3.3448    1.3621
            26  N1b N     3.8034   -0.9241
            27  O2x O    -0.2931    0.9759
            28  C1y C    -0.4103    0.0966
            29  N1b N     4.4310   -0.1172
            30  C5a C     3.4931   -1.3241
            31  C1y C    -0.8000    1.0448
            32  C1y C    -0.9172    0.1690
            33  O1a O    -0.2207   -0.3759
            34  C5a C     4.6241   -0.5828
            35  C1a C     3.6828   -1.7931
            36  O5a O     2.9931   -1.2552
            37  C1y C    -1.1103    0.6448
            38  C1b C    -0.9931    1.5138
            39  O1a O    -1.2276   -0.1414
            40  C1b C     5.1241   -0.6517
            41  O5a O     4.3138   -0.9862
            42  O2a O    -1.6103    0.7103
            43  O1a O    -0.6828    1.9138
            44  C1c C     5.3172   -1.1207
            45  C1y C    -2.0483    0.4586
            46  N1b N     5.0069   -1.5207
            47  C5a C     5.8207   -1.1897
            48  O2x O    -2.4931    0.7103
            49  C1y C    -2.0483   -0.0552
            50  C5a C     5.2000   -1.9897
            51  N1a N     6.1310   -0.7862
            52  O5a O     6.0138   -1.6586
            53  C1y C    -2.9345    0.4586
            54  C1y C    -2.4931   -0.3138
            55  O1a O    -1.6759   -0.4483
            56  C1a C     5.7035   -2.0586
            57  O5a O     4.8897   -2.3931
            58  C1y C    -2.9345   -0.0552
            59  C1b C    -3.3724    0.7103
            60  O1a O    -2.4966   -0.8207
            61  O1a O    -3.3724   -0.3069
            62  O2b O    -3.3724    1.2172
            63  P1b P    -3.8793    1.2172
            64  O2b O    -4.3862    1.2172
            65  O1c O    -3.8793    1.7241
            66  O3b O    -3.8793    0.7103
            67  C1y C    -4.8241    0.9621
            68  C1y C    -4.8241    0.4483
            69  O2x O    -5.2690    1.2138
            70  C1y C    -5.2690    0.1897
            71  N1b N    -4.4069   -0.0862
            72  C1y C    -5.7069    0.9621
            73  C1y C    -5.7069    0.4483
            74  O1a O    -5.2690   -0.3172
            75  C5a C    -4.4172   -0.5966
            76  C1b C    -6.1448    1.2138
            77  O1a O    -6.1448    0.1966
            78  C1a C    -3.9828   -0.8586
            79  O5a O    -4.8586   -0.8379
            80  O1a O    -6.1448    1.7207
BOND        84
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1
            24   19  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1
            37   31  38 1 #Up
            38   32  39 1 #Up
            39   34  40 1
            40   34  41 2
            41   37  42 1 #Down
            42   38  43 1
            43   40  44 1
            44   45  42 1 #Up
            45   44  46 1 #Up
            46   44  47 1
            47   45  48 1
            48   45  49 1
            49   46  50 1
            50   47  51 1
            51   47  52 2
            52   48  53 1
            53   49  54 1
            54   49  55 1 #Up
            55   50  56 1
            56   50  57 2
            57   53  58 1
            58   53  59 1 #Up
            59   54  60 1 #Up
            60   58  61 1 #Down
            61   59  62 1
            62   62  63 1
            63   63  64 1
            64   63  65 1
            65   63  66 2
            66   67  64 1 #Up
            67   67  68 1
            68   67  69 1
            69   68  70 1
            70   68  71 1 #Down
            71   69  72 1
            72   70  73 1
            73   70  74 1 #Up
            74   71  75 1
            75   72  76 1 #Up
            76   73  77 1 #Down
            77   75  78 1
            78   75  79 2
            79   76  80 1
            80    8   9 1
            81   20  24 1
            82   32  37 1
            83   54  58 1
            84   72  73 1


entry: C04756
formula: C8H14NO7PR2
name:
--- 
- O-1-Alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine
- Phosphatidalethanolamine
- Plasmenylethanolamine
- Ethanolamineplasmalogen
- 2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphoethanolamine

kcf:
ATOM        19
            1   C1c C     3.8915   -3.5001
            2   C1b C     3.8984   -4.5831
            3   C1b C     3.8984   -2.4793
            4   O7a O     2.9749   -3.5174
            5   O2b O     4.6841   -4.5831
            6   O2a O     4.6841   -2.4793
            7   C7a C     2.1823   -3.5174
            8   P1b P     5.4663   -4.5831
            9   C2b C     5.0958   -1.7737
            10  O7a O     2.1789   -2.7283
            11  R   R     1.3967   -3.5174
            12  O2b O     6.2587   -4.5831
            13  O1c O     5.4628   -5.3721
            14  O3b O     5.4697   -3.8051
            15  C2b C     5.9125   -1.7737
            16  C1b C     6.9333   -4.1919
            17  R   R     6.3208   -1.0639
            18  C1b C     7.6148   -4.5831
            19  N1a N     8.3004   -4.1919
BOND        18
            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 2
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1


entry: C04758
name: --- - (5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate
formula: C20H30O5
kcf:
ATOM        25
            1   C1y C    14.0347  -16.3885
            2   C1y C    14.0412  -17.7872
            3   C1y C    12.6876  -15.9630
            4   C1b C    15.2466  -15.6794
            5   C5x C    12.7068  -18.2321
            6   C2b C    15.3231  -18.6299
            7   C1x C    11.8817  -17.1168
            8   O1a O    12.2363  -14.6350
            9   C2b C    16.4585  -16.3819
            10  O5x O    12.2879  -19.5728
            11  C2b C    16.5414  -17.9272
            12  C2b C    18.0185  -16.3819
            13  C5a C    17.7534  -18.6299
            14  C1b C    19.2305  -15.6794
            15  C1b C    18.9653  -17.9272
            16  O5a O    17.7534  -19.9651
            17  C1b C    20.4488  -16.3819
            18  C1b C    20.1836  -18.6299
            19  C1b C    21.6607  -15.6794
            20  C1b C    21.3955  -17.9272
            21  C6a C    22.8724  -16.3819
            22  C1b C    22.6072  -18.6299
            23  O6a O    24.0844  -15.6729
            24  O6a O    22.8790  -17.5552
            25  C1a C    23.8257  -17.9272
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1


entry: C04760
name: --- - 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA
formula: C48H80N7O20P3S
kcf:
ATOM        79
            1   C1y C     4.5586   -2.0345
            2   C1y C     4.0966   -1.7621
            3   C1y C     5.0207   -1.7690
            4   C1y C     4.5517   -2.5207
            5   C1z C     4.0931   -1.2276
            6   C1x C     3.1793   -1.7724
            7   C1z C     5.4793   -2.0379
            8   C1x C     5.0103   -1.2172
            9   C1x C     5.0172   -2.8310
            10  O1a O     4.1172   -2.8517
            11  C1y C     3.6276   -0.9586
            12  C1y C     4.5621   -0.9621
            13  C1a C     4.1000   -0.7034
            14  C1x C     3.1759   -1.2138
            15  C1y C     5.4793   -2.5655
            16  C1x C     5.9379   -1.7759
            17  C1a C     5.4828   -1.5138
            18  C1c C     3.6276   -0.4345
            19  O1a O     4.6931   -0.4552
            20  C1x C     5.9379   -2.8345
            21  C1x C     6.3931   -2.0379
            22  C1b C     3.1724   -0.1759
            23  C1a C     4.0793   -0.1724
            24  C1y C     6.3931   -2.5655
            25  C1b C     2.7207   -0.4379
            26  O1a O     6.8483   -2.8276
            27  C1b C     2.7207   -0.9621
            28  C1c C     2.1966   -0.9621
            29  C5a C     1.9345   -0.5069
            30  C1a C     1.9345   -1.4138
            31  S2a S     1.4103   -0.5069
            32  O5a O     2.1966   -0.0552
            33  C1b C     0.9621   -0.2483
            34  C1b C     0.5069   -0.5069
            35  N1b N     0.0552   -0.2483
            36  C5a C    -0.4000   -0.5069
            37  C1b C    -0.8517   -0.2483
            38  O5a O    -0.4000   -1.0310
            39  C1b C    -1.3069   -0.5103
            40  N1b N    -1.7586   -0.2483
            41  C5a C    -2.2103   -0.5103
            42  C1c C    -2.6655   -0.2483
            43  O5a O    -2.2103   -1.0310
            44  C1d C    -3.4483   -0.5172
            45  O1a O    -2.6655    0.2759
            46  C1b C    -3.9034   -0.2552
            47  C1a C    -3.4621   -0.9621
            48  C1a C    -3.4621    0.0448
            49  O2b O    -4.3552   -0.5172
            50  P1b P    -4.9000   -0.5276
            51  O2c O    -4.9034    0.5379
            52  O1c O    -4.9103   -1.1483
            53  O3b O    -5.4241   -0.5172
            54  P1b P    -4.9034    1.6483
            55  O2b O    -4.0207    1.6379
            56  O1c O    -4.9000    2.1759
            57  O3b O    -5.4276    1.6552
            58  C1b C    -3.3517    1.9966
            59  C1y C    -2.8621    1.8414
            60  C1y C    -2.6966    1.3414
            61  O2x O    -2.4345    2.1483
            62  C1y C    -2.1621    1.3414
            63  O2b O    -2.9621    0.9655
            64  C1y C    -2.0035    1.8345
            65  O1a O    -1.8517    0.9172
            66  P1b P    -3.5207    0.9690
            67  N4y N    -1.7862    2.7414
            68  O1c O    -3.4793    1.4690
            69  O1c O    -4.0310    0.9586
            70  O3b O    -3.5241    0.4448
            71  C8y C    -2.7000    2.7414
            72  C8x C    -1.7828    3.2724
            73  C8y C    -2.7000    3.2724
            74  N5x N    -3.1586    2.4759
            75  N5x N    -2.2414    3.5379
            76  C8y C    -3.1586    3.5345
            77  C8x C    -3.6138    2.7414
            78  N5x N    -3.6138    3.2724
            79  N1a N    -3.1621    4.0586
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Down
            17   11  18 1
            18   12  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  38 2
            38   37  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 1
            45   44  46 1
            46   44  47 1
            47   44  48 1
            48   46  49 1
            49   49  50 1
            50   50  51 1
            51   50  52 1
            52   50  53 2
            53   51  54 1
            54   54  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   59  58 1 #Up
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 1 #Down
            63   61  64 1
            64   62  65 1 #Down
            65   63  66 1
            66   64  67 1 #Up
            67   66  68 1
            68   66  69 1
            69   66  70 2
            70   67  71 1
            71   67  72 1
            72   71  73 2
            73   71  74 1
            74   72  75 2
            75   73  76 1
            76   74  77 2
            77   76  78 2
            78   76  79 1
            79    8  12 1
            80    9  15 1
            81   11  14 1
            82   21  24 1
            83   62  64 1
            84   73  75 1
            85   77  78 1


entry: C04767
name: --- - O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate
formula: C14H31N6O11P
kcf:
ATOM        32
            1   C1y C     0.5517   -0.1276
            2   C1y C    -0.1552    0.2793
            3   C1y C     1.2586    0.2793
            4   O2a O     0.5448   -1.0862
            5   C1y C    -0.1552    1.0966
            6   N1b N    -0.8621   -0.1276
            7   C1y C     1.2586    1.0966
            8   O1a O     1.9655   -0.1276
            9   C1y C    -0.2310   -1.7483
            10  C1y C     0.5517    1.5069
            11  O1a O    -0.8621    1.4966
            12  C2c C    -1.5690    0.2759
            13  O2b O     1.9724    1.5069
            14  C1y C    -0.4862   -2.5655
            15  O2x O    -0.8931   -1.2655
            16  N1b N     0.5448    2.3241
            17  N1a N    -2.2759   -0.1310
            18  N2a N    -1.5690    1.0897 #+
            19  P1b P     2.7862    1.5069
            20  C1z C    -1.3000   -2.5655
            21  O1a O     0.0897   -3.1034
            22  C1y C    -1.5586   -1.7483
            23  C2c C    -0.1586    2.7310
            24  O1c O     2.7828    0.6897
            25  O1c O     3.6034    1.5069
            26  O3b O     2.7828    2.3241
            27  C1b C    -1.7862   -3.2207
            28  O1a O    -0.9345   -3.2966
            29  C1a C    -2.2690   -1.3345
            30  N1a N    -0.8655    2.3241
            31  N2a N    -0.1586    3.5483 #+
            32  O1a O    -2.6034   -3.1310
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Down
            13    9  14 1
            14    9  15 1
            15   10  16 1 #Up
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   16  23 1
            23   19  24 1
            24   19  25 1
            25   19  26 2
            26   20  27 1 #Up
            27   20  28 1
            28   22  29 1 #Down
            29   23  30 1
            30   23  31 2
            31   27  32 1
            32    7  10 1
            33   20  22 1


entry: C04771
name: --- - (S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate - L-Mimosine
formula: C8H10N2O4
kcf:
ATOM        14
            1   C8y C    18.0559  -18.9715
            2   C8y C    16.8306  -19.6835
            3   C8x C    18.0559  -17.5601
            4   O1a O    19.2621  -19.6643
            5   C8x C    15.6244  -18.9715
            6   O5x O    16.8241  -21.0822
            7   N4y N    16.8306  -16.8607
            8   C8x C    15.6244  -17.5601
            9   C1b C    16.8241  -15.4685
            10  C1c C    18.0302  -14.7694
            11  C6a C    19.2427  -15.4685
            12  N1a N    18.0302  -13.3771
            13  O6a O    19.2427  -16.8607
            14  O6a O    20.4489  -14.7694
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
            14    7   8 1


entry: C04772
name: --- - 1,6-alpha-D-Mannosyl-1,6-alpha-D-mannosyloligosaccharide
formula: C18H31O16(C12H20O10)n
kcf:
ATOM        57
            1   C1y C     1.7517    0.4069
            2   C1y C     1.7517    0.9931
            3   O2a O     0.9000   -0.0448
            4   C1y C     2.2552    0.1103
            5   O2x O     2.2552    1.2828
            6   C1b C     1.2897    1.2690
            7   C1y C     0.4000   -0.3379
            8   C1y C     2.7655    0.4069
            9   O1a O     2.2586   -0.4069
            10  C1y C     2.7655    0.9931
            11  O1a O     1.2897    1.7517
            12  O2x O    -0.1103   -0.0448
            13  C1y C     0.4000   -0.9207
            14  O1a O     3.2655    0.1207
            15  O2a O     3.2655    1.2862
            16  C1y C    -0.6138   -0.3379
            17  C1y C    -0.1103   -1.2172
            18  O1a O     0.9724   -1.1483
            19  C1y C     3.7690    1.5724
            20  C1b C    -1.1138   -0.0448
            21  C1y C    -0.6138   -0.9207
            22  O1a O    -0.1103   -1.8000
            23  C1y C     3.7690    2.1586
            24  C1y C     4.2724    1.2759
            25  O2a O    -1.6448   -0.3931
            26  O1a O    -1.1138   -1.2103
            27  O2x O     4.2724    2.4483
            28  C1b C     3.2655    2.4483
            29  C1y C     4.7793    1.5724
            30  O1a O     4.2690    0.6966
            31  C1y C    -2.1207   -0.7379
            32  C1y C     4.7793    2.1586
            33  O1a O     3.2655    3.0276
            34  O1a O     5.3828    1.3000
            35  O2x O    -2.6276   -0.4483
            36  C1y C    -2.1207   -1.3241
            37  O1a O     5.2793    2.4517
            38  C1y C    -3.1276   -0.7379
            39  C1y C    -2.6276   -1.6207
            40  O1a O    -1.5379   -1.6035
            41  Z   *     6.1414    2.4517
            42  C1b C    -3.6310   -0.4483
            43  C1y C    -3.1276   -1.3241
            44  O1a O    -2.6034   -2.1517
            45  O2a O    -4.1207   -0.7759
            46  O1a O    -3.6310   -1.6138
            47  C1y C    -4.6207   -1.0690
            48  O2x O    -5.1310   -0.7759
            49  C1y C    -4.6207   -1.6552
            50  C1y C    -5.6310   -1.0690
            51  C1y C    -5.1310   -1.9483
            52  O1a O    -4.0828   -2.1172
            53  C1y C    -5.6310   -1.6552
            54  C1b C    -6.1310   -0.7759
            55  O1a O    -5.1172   -2.6655
            56  O1a O    -6.1345   -1.9414
            57  O1a O    -6.1310   -0.1966
BOND        61
            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 #Up
            18   19  15 1 #Down
            19   16  20 1 #Up
            20   16  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1 #Down
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Down
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Up
            40   37  41 1
            41   38  42 1 #Up
            42   38  43 1
            43   39  44 1 #Up
            44   42  45 1
            45   43  46 1 #Down
            46   47  45 1 #Down
            47   47  48 1
            48   47  49 1
            49   48  50 1
            50   49  51 1
            51   49  52 1 #Up
            52   50  53 1
            53   50  54 1 #Up
            54   51  55 1 #Up
            55   53  56 1 #Down
            56   54  57 1
            57    8  10 1
            58   17  21 1
            59   29  32 1
            60   39  43 1
            61   51  53 1


entry: C04773
name: --- - 3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate - 5-Pyridoxate
formula: C8H9NO4
kcf:
ATOM        13
            1   C8y C    18.6355  -17.6378
            2   C8y C    17.3602  -16.8561
            3   C8y C    19.7900  -16.8561
            4   C1b C    18.6355  -19.0290
            5   C8x C    17.3602  -15.4456
            6   C6a C    16.1483  -17.5421
            7   C8y C    19.7900  -15.4456
            8   O1a O    21.0017  -17.5486
            9   O1a O    17.5637  -19.7214
            10  N5x N    18.5655  -14.7469
            11  O6a O    14.9495  -16.8369
            12  O6a O    16.1483  -18.8697
            13  C1a C    20.9954  -14.7404
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  10 2


entry: C04775
name: --- - D-Galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-R
formula: C18H31O16R
kcf:
ATOM        35
            1   C1y C     0.2207    0.5621
            2   O2a O     0.8724    0.9414
            3   C1y C     0.2207   -0.1966
            4   O2x O    -0.4379    0.9379
            5   C1y C     1.5207    1.3138
            6   C1y C    -0.4379   -0.5793
            7   O1a O     0.8724   -0.5690
            8   C1y C    -1.0862    0.5621
            9   C1y C     1.5207    2.0724
            10  C1y C     2.1724    0.9310
            11  O2a O    -0.4379   -1.3276
            12  C1y C    -1.0862   -0.1966
            13  C1b C    -1.7345    0.9379
            14  O2x O     2.1724    2.4483
            15  C1b C     0.8724    2.4483
            16  C1y C     2.8310    1.3138
            17  O1a O     2.1690    0.1793
            18  C1y C    -1.0862   -1.7035
            19  O1a O    -1.7379   -0.5655
            20  O1a O    -1.7345    1.6897
            21  C1y C     2.8310    2.0724
            22  O1a O     0.8724    3.1966
            23  O1a O     3.4793    0.9414
            24  O2x O    -1.7448   -1.3276
            25  C1y C    -1.0862   -2.4621
            26  O2a O     3.4793    2.4483
            27  C1y C    -2.3931   -1.7035
            28  C1y C    -1.7448   -2.8448
            29  O1a O    -0.4379   -2.8345
            30  R   R     4.3621    2.1138
            31  C1y C    -2.3931   -2.4621
            32  C1b C    -3.0448   -1.3276
            33  O1a O    -1.7483   -3.5966
            34  O1a O    -3.0448   -2.8345
            35  O1a O    -3.0448   -0.5793
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1 #Up
            11    6  12 1
            12    8  13 1 #Up
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Up
            17   18  11 1 #Up
            18   12  19 1 #Up
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   16  23 1 #Down
            23   18  24 1
            24   18  25 1
            25   21  26 1 #Up
            26   24  27 1
            27   25  28 1
            28   25  29 1 #Down
            29   26  30 1
            30   27  31 1
            31   27  32 1 #Up
            32   28  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1
            35    8  12 1
            36   16  21 1
            37   28  31 1


entry: C04776
name: --- - D-Galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine
formula: C17H30N2O13
kcf:
ATOM        32
            1   C1y C    -0.1310    0.0414
            2   C1y C     0.5276    0.4241
            3   O2a O    -0.1345   -0.7069
            4   C1y C    -0.7828    0.4241
            5   C1y C     0.5276    1.1828
            6   N1b N     1.4138   -0.0414
            7   C1y C    -0.7828   -1.0862
            8   C1y C    -0.7828    1.1828
            9   O1a O    -1.4310    0.0517
            10  O2x O    -0.1310    1.5552
            11  O2a O     1.1759    1.5586
            12  C5a C     1.4172   -0.7931
            13  O2x O    -1.4414   -0.7103
            14  C1y C    -0.7828   -1.8448
            15  C1b C    -1.4310    1.5552
            16  C1b C     1.8172    1.9345
            17  C1a C     2.0655   -1.1621
            18  O5a O     0.7655   -1.1655
            19  C1y C    -2.0897   -1.0862
            20  C1y C    -1.4414   -2.2276
            21  O1a O    -0.1310   -2.2172
            22  O1a O    -1.4310    2.3069
            23  C1c C     2.4690    1.5586
            24  C1y C    -2.0897   -1.8448
            25  C1b C    -2.7379   -0.7103
            26  O1a O    -1.4414   -2.9759
            27  C6a C     3.1241    1.9345
            28  N1a N     2.4690    0.8069
            29  O1a O    -2.7414   -2.2138
            30  O1a O    -2.7379    0.0414
            31  O6a O     3.7724    1.5552
            32  O6a O     3.1241    2.6759
BOND        33
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   16  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1 #Up
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1 #Up
            29   25  30 1
            30   27  31 1
            31   27  32 2
            32    8  10 1
            33   20  24 1


