# compounds

entry: C04778
name: --- - N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole - alpha-Ribazole 5'-phosphate
formula: C14H19N2O7P
kcf:
ATOM        24
            1   N4y N    21.7499  -16.5076
            2   C8y C    20.5869  -15.8317
            3   C1y C    20.5688  -18.2492
            4   C8x C    22.9070  -15.8317
            5   C8y C    20.5869  -14.4981
            6   C8x C    19.4299  -16.5136
            7   O2x O    19.4849  -17.4757
            8   C1y C    20.1547  -19.5156
            9   N5x N    22.9070  -14.4981
            10  C8x C    19.4299  -13.8345
            11  C8y C    18.2790  -15.8317
            12  C1y C    18.4253  -18.2492
            13  C1y C    18.8272  -19.5156
            14  O1a O    20.9341  -20.5814
            15  C8y C    18.2790  -14.4981
            16  C1a C    17.2682  -16.4893
            17  C1b C    17.1648  -17.8289
            18  O1a O    18.0415  -20.5814
            19  C1a C    17.2042  -13.8345
            20  O2b O    15.9408  -18.7027
            21  P1b P    14.6072  -18.6905
            22  O1c O    13.2858  -18.6905
            23  O1c O    14.6132  -17.3691
            24  O3b O    14.6011  -20.0179
BOND        26
            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 #Down
            14   10  15 2
            15   11  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   15  19 1
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24    5   9 1
            25   11  15 1
            26   12  13 1


entry: C04779
name: --- - rRNA containing a single residue of 2'-O-methyladenosine
formula: C16H23N5O10PR(C5H8O6PR)n
kcf:
ATOM        46
            1   N4y N     3.8862   -1.4690
            2   C1y C     3.1724   -2.6759
            3   C8y C     3.1345   -1.2483
            4   C8x C     4.3310   -0.8241
            5   C1y C     2.9448   -3.4138
            6   O2x O     2.5276   -2.2069
            7   C8y C     3.1207   -0.4621
            8   N5x N     2.4552   -1.6586
            9   N5x N     3.8621   -0.2069
            10  C1y C     2.1414   -3.4138
            11  O2a O     3.4103   -4.0483
            12  C1y C     1.9000   -2.6655
            13  C8y C     2.4276   -0.0759
            14  C8x C     1.7586   -1.2828
            15  O1a O     1.6035   -4.2621
            16  C1a C     4.3310   -4.0517
            17  C1b C     1.3621   -1.8793
            18  N5x N     1.7483   -0.4828
            19  N1a N     2.4138    0.7000
            20  O2b O     0.4793   -1.8793
            21  P1b P    -1.0897   -1.8690
            22  O2b O    -1.0897   -1.0862
            23  O1c O    -1.1552   -2.5414
            24  O3b O    -1.8759   -1.8690
            25  C1y C    -0.5345   -0.0655
            26  C1y C    -0.7793    0.6897
            27  C1y C     0.2690   -0.0655
            28  O2x O    -0.1483    1.1448
            29  C1b C    -1.1586    1.4793
            30  C1y C     0.4966    0.6724
            31  O1a O     0.7345   -0.6966
            32  O2b O    -1.9414    1.4793
            33  R   R     1.2172    1.5724
            34  P1b P    -3.2517    1.4793
            35  O2b O    -3.2517    2.2690
            36  O1c O    -3.2517    0.6966
            37  O3b O    -4.0345    1.4793
            38  C1y C    -3.2483    3.0483
            39  C1y C    -3.4931    3.7966
            40  C1y C    -2.4483    3.0483
            41  O2x O    -2.8621    4.2552
            42  C1b C    -3.8621    4.5621
            43  C1y C    -2.2138    3.7862
            44  O1a O    -1.9793    2.4138
            45  O1a O    -4.6517    4.5621
            46  R   R    -1.4621    4.0276
BOND        50
            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 2
            18   13  19 1
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   25  22 1 #Down
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   27  31 1 #Down
            31   29  32 1
            32   30  33 1 #Up
            33   32  34 1
            34   34  35 1
            35   34  36 1
            36   34  37 2
            37   38  35 1 #Down
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1 #Up
            42   40  43 1
            43   40  44 1 #Down
            44   42  45 1
            45   43  46 1 #Up
            46    7   9 1
            47   10  12 1
            48   14  18 1
            49   28  30 1
            50   41  43 1


entry: C04780
name: --- - 8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate - OPC-8:0
formula: C18H30O3
kcf:
ATOM        21
            1   C1y C     8.3691   -6.9150
            2   C1y C     8.3794   -6.0874
            3   C1x C     7.5794   -7.1633
            4   C1b C     9.0829   -7.3391
            5   C5x C     7.5932   -5.8288
            6   C1b C     9.0932   -5.6736
            7   C1x C     7.1036   -6.4839
            8   C1b C     9.8036   -6.9322
            9   O5x O     7.3725   -5.0253
            10  C2b C     9.8036   -6.0943
            11  C1b C    10.5105   -7.3495
            12  C2b C    10.6346   -6.0943
            13  C1b C    11.2346   -6.9460
            14  C1b C    11.3518   -5.6770
            15  C1b C    11.9415   -7.3633
            16  C1a C    12.0622   -6.0977
            17  C1b C    12.6622   -6.9598
            18  C1b C    13.3691   -7.3805
            19  C6a C    14.0932   -6.9701
            20  O6a O    14.8036   -7.3908
            21  O6a O    14.0898   -6.1426
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    5   7 1


entry: C04783
name: --- - cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate - Phthalate-4,5-cis-dihydrodiol
formula: C8H8O6
kcf:
ATOM        14
            1   C2y C     4.8530  -11.4733
            2   C2y C     5.5783  -11.8866
            3   C2x C     4.1422  -11.8866
            4   C6a C     4.8530  -10.6465
            5   C2x C     5.5783  -12.7203
            6   C6a C     6.2932  -11.4698
            7   C1y C     4.1422  -12.7203
            8   O6a O     5.5680  -10.2366
            9   O6a O     4.1346  -10.2401
            10  C1y C     4.8530  -13.1405
            11  O6a O     7.0040  -11.8832
            12  O6a O     6.2857  -10.6465
            13  O1a O     3.4238  -13.1267
            14  O1a O     4.8530  -13.9638
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Up
            13   10  14 1 #Up
            14    7  10 1


entry: C04785
formula: C18H30O4
name:
--- 
- (9Z,11E,14Z)-(13S)-13-Hydroperoxyoctadeca-9,11,14-trienoic acid
- (9Z,11E,14Z)-(13S)-Hydroperoxyoctadeca-(9,11,14)-trienoate

kcf:
ATOM        22
            1   C1c C     2.3034    0.8172
            2   C2b C     2.3034    0.0690
            3   C2b C     2.9517    1.1931
            4   O2a O     1.6517    1.1931
            5   C2b C     1.6517   -0.3069
            6   C2b C     2.9517    1.9448
            7   O1a O     1.6517    1.9448
            8   C2b C     1.6517   -1.0552
            9   C1b C     2.3034    2.3172
            10  C2b C     1.0035   -1.4310
            11  C1b C     2.3034    3.0690
            12  C1b C     0.3552   -1.0552
            13  C1a C     1.6517    3.4448
            14  C1b C    -0.2966   -1.4310
            15  C1b C    -0.9448   -1.0552
            16  C1b C    -1.5931   -1.4310
            17  C1b C    -2.2448   -1.0552
            18  C1b C    -2.8931   -1.4310
            19  C1b C    -3.5414   -1.0552
            20  C6a C    -4.1931   -1.4310
            21  O6a O    -4.8414   -1.0552
            22  O6a O    -4.1931   -2.1828
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 2
            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   20  21 1
            21   20  22 2


entry: C04786
name: --- - 3-beta-D-Galactosyl-4-D-galactosyl-O-beta-D-xylosylprotein
formula: C21H35N2O18R(C2H2NOR)n
kcf:
ATOM        47
            1   C1y C    -2.5379   -1.5862
            2   C1y C    -1.9207   -1.2276
            3   O2a O    -2.5414   -2.2897
            4   C1y C    -3.1483   -1.2276
            5   C1y C    -1.9207   -0.5172
            6   O1a O    -1.2690   -1.6276
            7   C1y C    -3.1483   -2.6414
            8   C1y C    -3.1483   -0.5172
            9   O1a O    -3.7586   -1.5759
            10  O2a O    -1.3103   -0.1621
            11  O2x O    -2.5379   -0.1655
            12  O2x O    -3.7655   -2.2897
            13  C1y C    -3.1483   -3.3552
            14  C1b C    -3.7552   -0.1655
            15  C1y C    -0.7069    0.1897
            16  C1y C    -4.3724   -2.6414
            17  C1y C    -3.7655   -3.7138
            18  O1a O    -2.5207   -3.6655
            19  O1a O    -3.7552    0.5379
            20  C1y C    -0.0931   -0.1621
            21  C1x C    -0.7069    0.8897
            22  C1y C    -4.3724   -3.3552
            23  C1b C    -4.9828   -2.2897
            24  O1a O    -3.7690   -4.4172
            25  C1y C     0.5138    0.1897
            26  O1a O    -0.0931   -0.8690
            27  O2x O    -0.0931    1.2414
            28  O1a O    -4.9862   -3.7034
            29  O1a O    -4.9828   -1.5862
            30  C1y C     0.5138    0.8897
            31  O1a O     1.1207   -0.1621
            32  O2a O     1.1241    1.2414
            33  C1c C     1.1241    1.9448
            34  C5a C     1.7310    2.2966
            35  N1a N     0.5172    2.2966
            36  N1b N     2.6690    1.9448
            37  O5a O     1.7310    3.0000
            38  C1c C     3.4759    2.1966
            39  C5a C     4.0862    1.8448
            40  R   R     3.4759    2.9000
            41  N1b N     5.3414    2.2966
            42  O5a O     4.0828    1.1414
            43  C1c C     5.9517    1.9448
            44  C6a C     6.5621    2.3000
            45  R   R     5.9552    1.2414
            46  O6a O     7.2897    1.9276
            47  O6a O     6.5586    3.0035
BOND        49
            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 #Up
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   15  10 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Up
            23   17  24 1 #Up
            24   20  25 1
            25   20  26 1 #Up
            26   21  27 1
            27   22  28 1 #Up
            28   23  29 1
            29   25  30 1
            30   25  31 1 #Down
            31   30  32 1 #Up
            32   33  32 1 #Down
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 2
            37   36  38 1
            38   38  39 1
            39   38  40 1 #Up
            40   39  41 1
            41   39  42 2
            42   41  43 1
            43   43  44 1
            44   43  45 1 #Down
            45   44  46 1
            46   44  47 2
            47    8  11 1
            48   17  22 1
            49   27  30 1


entry: C04787
name: --- - Cyanidin 3-rutinoside-5-glucoside
formula: C33H41O20. Cl
comment: see also: [CPD:C12646]
kcf:
ATOM        54
            1   X   Cl   23.4047  -15.2915 #-
            2   C8y C    24.7584  -18.2660
            3   C8y C    24.7524  -19.6584
            4   C8y C    25.9694  -17.5814
            5   O2x O    23.5648  -17.5579 #+
            6   C8x C    23.5531  -20.3428
            7   O2a O    26.1157  -20.4365
            8   C8x C    27.1571  -18.2834
            9   C8x C    25.9694  -16.2006
            10  C8y C    22.3537  -18.2542
            11  C8y C    22.3479  -19.6525
            12  C1y C    27.4554  -21.3374
            13  C8y C    28.3564  -17.5990
            14  C8x C    27.1746  -15.5162
            15  C8x C    21.1486  -17.5522
            16  C8y C    21.1486  -20.3370
            17  O2x O    27.4087  -22.7241
            18  C1y C    28.6841  -20.6881
            19  C8y C    28.3681  -16.2183
            20  C8y C    19.9435  -18.2542
            21  C8x C    19.9435  -19.6525
            22  O2a O    21.1486  -21.7353
            23  C1y C    28.5846  -23.4611
            24  C1y C    29.8600  -21.4251
            25  O1a O    28.7367  -19.3074
            26  O1a O    29.5733  -15.5279
            27  O1a O    18.7382  -17.5522
            28  C1b C    28.5319  -24.8418
            29  C1y C    29.8074  -22.8118
            30  O1a O    31.0828  -20.7758
            31  O2a O    27.3736  -25.4853
            32  O1a O    30.9774  -23.5547
            33  C1y C    25.9869  -24.6313
            34  C1y C    24.7641  -25.2748
            35  O2x O    26.0397  -23.2448
            36  C1y C    23.5999  -24.5376
            37  O1a O    24.7173  -26.6555
            38  C1y C    24.8637  -22.5076
            39  C1y C    23.6467  -23.1628
            40  O1a O    22.4414  -25.2628
            41  C1a C    24.8463  -21.2609
            42  O1a O    22.5350  -22.4956
            43  C1y C    19.9365  -22.4351
            44  O2x O    18.7307  -21.7342
            45  C1y C    17.5184  -22.4341
            46  C1y C    17.5184  -23.8338
            47  C1y C    18.7307  -24.5337
            48  C1y C    19.9430  -23.8338
            49  O1a O    21.0867  -24.4608
            50  O1a O    18.7307  -25.9334
            51  O1a O    16.3062  -24.5337
            52  C1b C    16.3062  -21.7342
            53  O1a O    15.0941  -22.4341
            54  O1a O    29.5639  -18.3070
BOND        58
            1     9  14 2
            2    10  15 1
            3    11  16 1
            4    12  17 1
            5    12  18 1
            6    13  19 2
            7    15  20 2
            8    16  21 2
            9    16  22 1
            10   17  23 1
            11   18  24 1
            12   18  25 1 #Down
            13   19  26 1
            14   20  27 1
            15   23  28 1 #Up
            16   23  29 1
            17   24  30 1 #Up
            18   28  31 1
            19   29  32 1 #Down
            20   33  31 1 #Up
            21   33  34 1
            22   33  35 1
            23   34  36 1
            24   34  37 1 #Down
            25   35  38 1
            26   36  39 1
            27   36  40 1 #Down
            28   38  41 1 #Down
            29   39  42 1 #Up
            30   10  11 2
            31   14  19 1
            32   20  21 1
            33   24  29 1
            34   38  39 1
            35   43  22 1 #Up
            36    2   3 1
            37    2   4 1
            38    2   5 2
            39    3   6 2
            40    3   7 1
            41   43  44 1
            42   44  45 1
            43   45  46 1
            44   46  47 1
            45   47  48 1
            46   48  43 1
            47    4   8 2
            48   48  49 1 #Down
            49    4   9 1
            50   47  50 1 #Up
            51    5  10 1
            52   46  51 1 #Down
            53    6  11 1
            54   45  52 1 #Up
            55   12   7 1 #Up
            56   52  53 1
            57    8  13 1
            58   13  54 1


entry: C04789
name: --- - Lysosomal-enzyme N-acetyl-D-glucosaminyl-phospho-D-mannose
formula: C14H26NO14P
kcf:
ATOM        30
            1   C1y C    15.3479  -16.2381
            2   C1y C    15.3479  -17.6293
            3   O2x O    14.1465  -15.5490
            4   O2b O    16.5365  -15.5490
            5   C1y C    14.1465  -18.3310
            6   N1b N    17.0236  -18.6110
            7   C1y C    12.9515  -16.2381
            8   P1b P    17.9087  -15.5426
            9   C1y C    12.9515  -17.6293
            10  O1a O    14.1401  -19.6394
            11  C5a C    17.0236  -19.9832
            12  C1b C    11.7627  -15.5490
            13  O2b O    19.2870  -15.5426
            14  O1c O    17.9087  -14.1706
            15  O3b O    17.9087  -16.9211
            16  O1a O    11.7563  -18.3121
            17  C1a C    15.9748  -20.6724
            18  O5a O    18.2186  -20.6660
            19  O1a O    10.5677  -16.2381
            20  C1b C    20.6212  -14.7522
            21  C1y C    21.8162  -15.4351
            22  C1y C    21.8162  -16.8261
            23  O2x O    23.0050  -14.7522
            24  C1y C    23.0050  -17.5281
            25  O1a O    20.6212  -17.5090
            26  C1y C    24.2127  -15.4351
            27  C1y C    24.2127  -16.8261
            28  O1a O    23.0050  -18.9064
            29  O1a O    25.4014  -14.7458
            30  O1a O    25.4079  -17.5154
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     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   21  20 1 #Up
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1 #Down
            25   23  26 1
            26   24  27 1
            27   24  28 1 #Up
            28   26  29 1 #Up
            29   27  30 1 #Up
            30    7   9 1
            31   26  27 1


entry: C04791
name: --- - beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein
formula: C14H24NO11R
kcf:
ATOM        27
            1   C1y C     2.0781   -4.7293
            2   C1y C     2.0781   -5.5585
            3   C1y C     2.7984   -5.9710
            4   C1y C     3.5146   -5.5585
            5   C1y C     3.5146   -4.7293
            6   O2x O     2.7984   -4.3127
            7   O2a O     1.3596   -5.9714
            8   N1b N     4.2294   -5.9705
            9   C1b C     1.3596   -4.3123
            10  O1a O     2.7995   -6.8002
            11  O2a O     4.2294   -4.3132
            12  O1a O     0.6408   -4.7286
            13  C5a C     4.2300   -6.7996
            14  O5a O     4.9489   -7.2158
            15  C1a C     3.5158   -7.2168
            16  R   R     5.0572   -4.3127
            17  C1y C    -0.7958   -6.3875
            18  C1y C    -0.7958   -7.2167
            19  C1y C    -0.0755   -7.6292
            20  C1y C     0.6407   -7.2167
            21  C1y C     0.6407   -6.3875
            22  O2x O    -0.0755   -5.9708
            23  C1b C    -1.5143   -5.9705
            24  O1a O    -1.5143   -7.6295
            25  O1a O    -0.0744   -8.4583
            26  O1a O    -2.2289   -6.3868
            27  O1a O     1.3596   -7.6286
BOND        28
            1    13  14 2
            2     2   7 1 #Down
            3    13  15 1
            4     1   2 1
            5    11  16 1
            6     4   8 1 #Down
            7     2   3 1
            8     1   9 1 #Up
            9     3   4 1
            10    3  10 1 #Up
            11    4   5 1
            12   17  18 1
            13   18  19 1
            14   19  20 1
            15   20  21 1
            16   21  22 1
            17   22  17 1
            18    5  11 1 #Up
            19   17  23 1 #Up
            20    5   6 1
            21   18  24 1 #Up
            22    9  12 1
            23   19  25 1 #Up
            24   21   7 1 #Up
            25    6   1 1
            26   23  26 1
            27    8  13 1
            28   20  27 1 #Down


entry: C04792
name: --- - 1-Acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine
formula: C27H52NO9PR
kcf:
ATOM        39
            1   C1c C    -2.0448   -0.7310
            2   C1b C    -2.0448   -1.5483
            3   O7a O    -1.3414   -0.3207
            4   C1b C    -2.7517   -0.3241
            5   O2b O    -1.3414   -1.9552
            6   C7a C    -1.3448    0.4966
            7   O7a O    -2.7517    0.4931
            8   P1b P    -0.5897   -1.9552
            9   C1b C    -0.6379    0.9000
            10  O7a O    -2.0483    0.9000
            11  C7a C    -3.4586    0.8966
            12  O2b O     0.2897   -1.9517
            13  O1c O    -0.5414   -1.1862
            14  O3b O    -0.5414   -2.8172
            15  C1b C     0.1241    0.5621
            16  O7a O    -4.1621    0.4862
            17  R   R    -3.4862    1.5828
            18  C1b C     0.7310   -2.5897
            19  C1b C     0.7724    0.9069
            20  C1b C     1.5517   -2.5828
            21  C1b C     1.4828    0.5000
            22  N1d N     2.0035   -3.2621 #+
            23  C1b C     2.1897    0.9103
            24  C1a C     3.2138   -3.2793
            25  C1a C     1.6379   -3.9931
            26  C1a C     2.5897   -4.1241
            27  C1b C     2.9000    0.5034
            28  C1b C     3.6379    0.9345
            29  C2b C     3.6207    1.7241
            30  C2b C     2.9207    2.1310
            31  C1b C     2.2069    1.7345
            32  C1c C     1.5103    2.1517
            33  C1b C     0.7966    1.7483
            34  O1a O     1.5172    2.9621
            35  C1b C     0.0931    2.1655
            36  C1b C    -0.6172    1.7655
            37  C1b C    -1.3172    2.1793
            38  C1b C    -2.0310    1.7828
            39  C1a C    -2.7345    2.1966
BOND        38
            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 1
            33   32  34 1 #Down
            34   33  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1


entry: C04793
name: --- - 3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
formula: C19H24O4
kcf:
ATOM        23
            1   C1y C     6.8944  -10.4998
            2   C1z C     6.8909   -9.7033
            3   C1y C     6.2112  -10.8993
            4   C1x C     8.2863  -10.4998
            5   C5x C     7.5817   -9.2969
            6   C1x C     6.2001   -9.3072
            7   C1a C     6.8823   -8.8853
            8   C5x C     5.5093  -10.5067
            9   C1b C     6.2147  -11.6985
            10  C1x C     8.2794   -9.6964
            11  O5x O     7.5782   -8.4694
            12  C1x C     5.5058   -9.7110
            13  O5x O     4.8224  -10.9453
            14  C1b C     5.5238  -12.1022
            15  C8y C     5.5169  -12.8978
            16  C8y C     6.2181  -13.2905
            17  C8y C     4.8295  -13.2974
            18  C8y C     6.2181  -14.0973
            19  O1a O     6.9330  -12.8772
            20  C8x C     4.8364  -14.1008
            21  C8x C     5.5307  -14.5003
            22  O1a O     6.9164  -14.4959
            23  C1a C     4.1127  -12.8890
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 2
            11    6  12 1
            12    8  13 2
            13    9  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21    5  10 1
            22    8  12 1
            23   20  21 2
            24   18  22 1
            25   17  23 1


entry: C04794
name: --- - 3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine
formula: C14H21NO11
kcf:
ATOM        26
            1   C1y C    18.2885  -16.5426
            2   C1y C    19.4937  -15.8360
            3   O2a O    18.2823  -18.0515
            4   C1y C    17.1026  -15.8360
            5   C1y C    19.4937  -14.4480
            6   N1b N    20.6796  -16.5236
            7   C1y C    17.0262  -18.7392
            8   C1y C    17.1026  -14.4480
            9   O1a O    15.9101  -16.5174
            10  O2x O    18.2885  -13.7666
            11  O1a O    20.6796  -13.7604
            12  C5a C    22.5087  -15.7333
            13  O2x O    15.8275  -18.0515
            14  C1y C    17.0262  -20.1271
            15  C1b C    15.9101  -13.7666
            16  C1a C    23.6946  -16.4208
            17  O5a O    22.5723  -14.4278
            18  C2y C    14.6352  -18.7392
            19  C1y C    15.8275  -20.8275
            20  O1a O    18.2185  -20.8085
            21  O1a O    15.9101  -12.3914
            22  C2x C    14.6352  -20.1271
            23  C6a C    13.4491  -18.0515
            24  O1a O    15.8213  -22.1965
            25  O6a O    13.4491  -16.6826
            26  O6a O    12.2631  -18.7392
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 #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   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   18  22 2
            22   18  23 1
            23   19  24 1 #Up
            24   23  25 1
            25   23  26 2
            26    8  10 1
            27   19  22 1


entry: C04796
name: --- - 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
formula: C9H11NO6
kcf:
ATOM        16
            1   C2c C    17.4385  -17.6873
            2   C1b C    18.6544  -16.9861
            3   C2b C    17.4385  -19.0771
            4   C2b C    16.2289  -16.9796
            5   C1c C    18.6544  -15.5705
            6   C2c C    18.6481  -19.7783
            7   C4a C    15.0129  -17.6744
            8   C6a C    19.7933  -14.7214
            9   N1a N    17.5092  -14.8115
            10  C6a C    19.8640  -19.0771
            11  O1a O    18.6481  -21.1745
            12  O4a O    14.9494  -19.0771
            13  O6a O    19.8310  -13.3189
            14  O6a O    20.9449  -15.4998
            15  O6a O    21.0736  -19.7783
            16  O6a O    19.8640  -17.7444
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   10  16 2


entry: C04797
name: --- - 5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
formula: C9H11NO6
kcf:
ATOM        16
            1   C2c C    16.6443  -17.6472
            2   C1b C    16.6507  -16.2510
            3   C2b C    17.8603  -18.3550
            4   C4a C    15.4347  -18.3484
            5   C1c C    15.8594  -15.0672
            6   C2b C    17.8539  -19.7446
            7   O4a O    15.4347  -19.7446
            8   C6a C    16.3290  -13.7290
            9   N1a N    14.4889  -15.0737
            10  C2c C    19.0699  -20.4460
            11  O6a O    15.5248  -12.5837
            12  O6a O    17.7252  -13.7419
            13  C6a C    20.2795  -19.7446
            14  O1a O    19.0699  -21.8486
            15  O6a O    21.4955  -20.4460
            16  O6a O    20.2795  -18.3484
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     5   9 1 #Down
            9     6  10 2
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 2


entry: C04798
name: --- - 5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone
formula: C10H8ClN3O3
kcf:
ATOM        17
            1   N4y N    17.9869  -16.8810
            2   C8y C    19.2001  -17.5742
            3   C8y C    17.9869  -15.4690
            4   N5x N    16.7676  -17.5935
            5   C8y C    19.2064  -18.9733
            6   C8x C    20.4003  -16.8810
            7   C8y C    16.7676  -14.7694
            8   O5x O    19.1936  -14.7694
            9   C8x C    15.5543  -16.8810
            10  C8y C    20.4066  -19.6795
            11  O1a O    17.9934  -19.6730
            12  C8x C    21.6133  -17.5679
            13  C8y C    15.5543  -15.4690
            14  X   Cl   16.7610  -13.3765
            15  C8x C    21.6198  -18.9670
            16  O1a O    20.4131  -21.0722
            17  N1a N    14.3478  -14.7694
BOND        18
            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 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17    9  13 1
            18   12  15 2


entry: C04799
name: --- - Colominic acid(non-reducing N- or O-acylneuraminyl residue) - Colominate
formula: (C22H34N2O17)n
kcf:
ATOM        43
            1   C1z C    -0.7897    1.0483
            2   O2x O    -1.5035    1.4586
            3   O2a O    -0.0276    0.7310
            4   C1x C    -0.7897    0.2172
            5   C6a C    -0.2034    1.6379
            6   C1y C    -2.2241    1.0483
            7   C1c C     0.7138    0.3517
            8   C1y C    -1.5035   -0.2000
            9   O6a O     0.6000    1.4276
            10  O6a O    -0.4276    2.4379
            11  C1y C    -2.2241    0.2172
            12  C1c C    -2.9448    1.4586
            13  C1c C     0.7552   -0.4793
            14  C1b C     1.4069    0.8069
            15  O1a O    -1.5035   -1.0276
            16  N1b N    -2.9448   -0.2000
            17  C1c C    -2.9414    2.2897
            18  O1a O    -3.6621    1.0483
            19  C1y C     1.4966   -0.8517
            20  O1a O     0.0586   -0.9276
            21  O1a O     2.1448    0.4345
            22  C5a C    -2.9414   -1.0241
            23  C1b C    -2.2241    2.7069
            24  O1a O    -3.6621    2.7069
            25  C1y C     1.5379   -1.6793
            26  O2x O     2.1931   -0.4034
            27  C1a C    -3.6552   -1.4379
            28  O5a O    -2.2276   -1.4345
            29  O1a O    -1.5069    2.2966
            30  Z   *    -4.8138    2.7103
            31  C1y C     2.2793   -2.0586
            32  N1b N     0.8414   -2.1345
            33  C1z C     2.9276   -0.7759
            34  C1x C     2.9724   -1.6035
            35  O1a O     2.3241   -2.8862
            36  C5a C     0.8897   -2.9586
            37  C6a C     3.4828   -0.1552
            38  O1a O     3.7345   -0.9448
            39  C1a C     0.1966   -3.4103
            40  O5a O     1.6241   -3.3310
            41  O6a O     4.2966   -0.3241
            42  O6a O     3.2172    0.6310
            43  Z   *     4.9276   -0.9448
BOND        44
            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 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   11  16 1 #Up
            16   12  17 1
            17   12  18 1 #Down
            18   19  13 1 #Down
            19   13  20 1 #Down
            20   14  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1 #Down
            24   19  25 1
            25   19  26 1
            26   22  27 1
            27   22  28 2
            28   23  29 1
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1
            33   31  34 1
            34   31  35 1 #Down
            35   32  36 1
            36   33  37 1 #Up
            37   33  38 1 #Down
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41   37  42 2
            42   38  43 1
            43    8  11 1
            44   33  34 1


entry: C04804
formula: C37H58N8O27P2
name:
--- 
- UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala
- UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D- alanine

kcf:
ATOM        74
            1   C1y C     0.7414    1.6759
            2   C1y C     0.7414    1.1207
            3   O2x O     0.2586    1.9517
            4   O2b O     1.2172    1.9517
            5   C1y C     0.2586    0.8414
            6   N1b N     1.2793    0.6207
            7   C1y C    -0.2172    1.6759
            8   P1b P     1.7655    1.9517
            9   C1y C    -0.2172    1.1207
            10  O2a O     0.2586    0.2931
            11  C5a C     1.2793    0.0724
            12  O1a O    -0.6931    1.9517
            13  O2c O     2.3172    1.9517
            14  O1c O     1.7655    2.5000
            15  O3b O     1.7655    1.4034
            16  O1a O    -0.6931    0.8483
            17  C1c C    -0.2172    0.0172
            18  C1a C     1.7552   -0.2000
            19  O5a O     0.8034   -0.2034
            20  P1b P     2.8655    1.9517
            21  C5a C    -0.2207   -0.5310
            22  C1a C    -0.6931    0.2931
            23  O2b O     3.4138    1.9483
            24  O1c O     2.8655    2.5000
            25  O3b O     2.8621    1.4034
            26  N1b N    -0.8310   -1.0897
            27  O5a O     0.2552   -0.8069
            28  C1b C     3.5310    1.4138
            29  C1c C    -0.8310   -1.7000
            30  C1y C     4.0552    1.2448
            31  C5a C    -1.3552   -1.8793
            32  C1a C    -0.3690   -2.0103
            33  O2x O     4.4931    1.5621
            34  C1y C     4.2310    0.7207
            35  N1b N    -1.8069   -1.4000
            36  O5a O    -1.3552   -2.4276
            37  C1y C     4.9448    1.2345
            38  C1y C     4.7793    0.7207
            39  O1a O     3.9103    0.2759
            40  C1c C    -2.0172   -0.8310
            41  N4y N     5.3724    2.1276
            42  O1a O     5.1069    0.2793
            43  C1b C    -2.5483   -0.7034
            44  C6a C    -1.6035   -0.4793
            45  C8y C     4.9000    2.4103
            46  C8x C     5.8552    2.4103
            47  C1b C    -2.9655   -1.0552
            48  O6a O    -1.0724   -0.6207
            49  O6a O    -1.7931    0.0241
            50  N4x N     4.9000    2.9655
            51  O5x O     4.4207    2.1379
            52  C8x C     5.8552    2.9655
            53  C5a C    -3.4379   -0.7759
            54  C8y C     5.3759    3.2414
            55  N1b N    -3.9241   -1.1897
            56  O5a O    -3.4414   -0.2241
            57  O5x O     5.3724    3.7897
            58  C1c C    -3.9207   -1.8931
            59  C5a C    -3.4034   -2.0759
            60  C1b C    -4.3690   -2.2034
            61  N1b N    -3.4034   -2.6172
            62  O5a O    -2.9552   -1.7586
            63  C1b C    -4.8897   -2.0172
            64  C1c C    -3.4000   -3.1552
            65  C1b C    -5.2379   -2.4379
            66  C6a C    -2.8724   -3.3345
            67  C1a C    -3.8621   -3.4655
            68  C1c C    -5.7448   -2.2552
            69  O6a O    -2.4276   -3.0172
            70  O6a O    -2.8724   -3.8828
            71  C6a C    -5.8897   -1.7276
            72  N1a N    -6.0966   -2.6724
            73  O6a O    -6.4207   -1.5862
            74  O6a O    -5.5000   -1.3379
BOND        76
            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   13  20 1
            20   17  21 1
            21   17  22 1
            22   20  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   23  28 1
            28   29  26 1 #Up
            29   30  28 1 #Up
            30   29  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   33  37 1
            37   34  38 1
            38   34  39 1 #Down
            39   40  35 1 #Down
            40   37  41 1 #Up
            41   38  42 1 #Down
            42   40  43 1
            43   40  44 1
            44   41  45 1
            45   41  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 2
            49   45  50 1
            50   45  51 2
            51   46  52 2
            52   47  53 1
            53   50  54 1
            54   53  55 1
            55   53  56 2
            56   54  57 2
            57   58  55 1 #Down
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   59  62 2
            62   60  63 1
            63   64  61 1 #Up
            64   63  65 1
            65   64  66 1
            66   64  67 1
            67   65  68 1
            68   66  69 1
            69   66  70 2
            70   68  71 1
            71   68  72 1
            72   71  73 1
            73   71  74 2
            74    7   9 1
            75   37  38 1
            76   52  54 1


entry: C04805
formula: C20H32O3
name:
--- 
- 5(S)-HETE
- 5-Hydroxyeicosatetraenoate
- 5-HETE
- (6E,8Z,11Z,14Z)-(5S)-5-Hydroxyicosa-6,8,11,14-tetraenoic acid

kcf:
ATOM        23
            1   C1c C    11.7478   -8.6678
            2   C2b C    10.9996   -8.6712
            3   C1b C    12.3892   -9.0436
            4   O1a O    11.7306   -7.4850
            5   C2b C    10.3513   -9.0540
            6   C1b C    13.0341   -8.6678
            7   C2b C     9.6996   -8.6781
            8   C1b C    13.6789   -9.0436
            9   C2b C     8.9582   -8.6816
            10  C6a C    14.3237   -8.6678
            11  C1b C     8.3168   -9.9402
            12  O6a O    14.9720   -9.0402
            13  O6a O    14.3237   -7.9230
            14  C2b C     8.9099  -11.2230
            15  C2b C     9.6582  -11.2195
            16  C1b C    10.2996  -10.8402
            17  C2b C    10.9478  -11.2092
            18  C2b C    11.6858  -11.2057
            19  C1b C    12.3237  -10.8299
            20  C1b C    12.9616  -11.1988
            21  C1b C    13.5996  -10.8264
            22  C1b C    14.2409  -11.1954
            23  C1a C    14.8789  -10.8195
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1


entry: C04806
name: --- - 17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside
formula: C32H45NO13
kcf:
ATOM        46
            1   C1y C     1.4414   -0.6483
            2   C1y C     0.7759   -1.0345
            3   C1z C     1.4448    0.1207
            4   C1x C     2.7724   -0.6517
            5   C1y C     0.1138   -0.6552
            6   C1x C     0.7828   -1.8000
            7   C1y C     2.1103    0.5069
            8   C1x C     0.7724    0.5000
            9   C1a C     1.3241    0.9828
            10  C1x C     2.7759    0.1172
            11  C8y C    -0.5414   -1.0379
            12  C1x C     0.1276    0.1448
            13  C1x C     0.1207   -2.1793
            14  O2a O     2.0759    1.4345
            15  C8y C    -0.5414   -1.7966
            16  C8x C    -1.2000   -0.6655
            17  C1y C     2.7621    1.6310
            18  C8x C    -1.2000   -2.1828
            19  C8x C    -1.8517   -1.0379
            20  C1y C     2.7621    2.3897
            21  O2x O     3.4207    1.2552
            22  C8y C    -1.8517   -1.7966
            23  C1y C     3.4207    2.7724
            24  N1b N     2.1172    2.8931
            25  C1y C     4.0690    1.6310
            26  O2a O    -2.5035   -2.1690
            27  C1y C     4.0690    2.3897
            28  O1a O     3.4241    3.5241
            29  C5a C     1.2379    2.5483
            30  C1b C     4.7207    1.2552
            31  C1y C    -3.1517   -1.7931
            32  O1a O     4.7207    2.7621
            33  C1a C     0.5897    2.9241
            34  O5a O     1.2448    1.8207
            35  O1a O     4.7207    0.5069
            36  O2x O    -3.8103   -2.1690
            37  C1y C    -3.1517   -1.0345
            38  C1y C    -4.4586   -1.7931
            39  C1y C    -3.8103   -0.6517
            40  O1a O    -2.5035   -0.5310
            41  C1y C    -4.4586   -1.0345
            42  C6a C    -5.1069   -2.1690
            43  O1a O    -3.8103    0.0966
            44  O1a O    -5.1103   -0.6621
            45  O6a O    -5.1069   -2.9172
            46  O6a O    -5.7586   -1.7931
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Down
            14   11  15 2
            15   11  16 1
            16   17  14 1 #Up
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   20  23 1
            23   20  24 1 #Down
            24   21  25 1
            25   22  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   25  30 1 #Up
            30   31  26 1 #Down
            31   27  32 1 #Down
            32   29  33 1
            33   29  34 2
            34   30  35 1
            35   31  36 1
            36   31  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Up
            40   38  41 1
            41   38  42 1 #Down
            42   39  43 1 #Down
            43   41  44 1 #Up
            44   42  45 1
            45   42  46 2
            46    7  10 1
            47    8  12 1
            48   13  15 1
            49   19  22 1
            50   25  27 1
            51   39  41 1


entry: C04807
formula: C7H11N5O8P2
name:
--- 
- 2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine
- 2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate
- 7,8-Dihydropterin pyrophosphate

kcf:
ATOM        22
            1   C8y C    21.4017  -17.2333
            2   C8y C    21.4017  -15.8264
            3   N2x N    20.1802  -17.9433
            4   C8y C    22.6294  -17.9433
            5   N1x N    20.1802  -15.1293
            6   N5x N    22.6231  -15.1102
            7   C2y C    18.9779  -17.2333
            8   N5x N    23.8574  -17.2398
            9   O1a O    22.6294  -19.3311
            10  C1x C    18.9779  -15.8264
            11  C8y C    23.8510  -15.8201
            12  C1b C    17.7692  -17.9240
            13  N1a N    25.0532  -15.1165
            14  O2b O    16.5669  -17.2205
            15  P1b P    15.1728  -17.2205
            16  O2c O    13.7850  -17.2205
            17  O1c O    15.1791  -15.8264
            18  O3b O    15.1728  -18.6083
            19  P1b P    12.3909  -17.2205
            20  O1c O    11.0031  -17.2205
            21  O1c O    12.3972  -15.8264
            22  O3b O    12.3909  -18.6083
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    7  10 1
            23    8  11 1


entry: C04808
name: --- - D-Abequosyl-D-mannosyl-rhamnosyl-D-galactose-1-diphospholipid
formula: C29H48O28P2R2
kcf:
ATOM        61
            1   C1y C     0.8586    0.4138
            2   C1y C     0.8586    1.0793
            3   O2a O     0.2897    0.0897
            4   C1y C     1.4310    0.0793
            5   O2x O     1.4310    1.4103
            6   C1b C     0.2897    1.4103
            7   C1y C    -0.2862   -0.2414
            8   C1y C     2.0069    0.4138
            9   O1a O     1.4448   -0.4966
            10  C1y C     2.0069    1.0793
            11  O1a O     0.2897    2.0690
            12  C1y C    -0.2862   -0.8966
            13  O2x O    -0.8621    0.0897
            14  O1a O     2.6517    0.0552
            15  O2b O     2.5724    1.4138
            16  C1y C    -0.8621   -1.2310
            17  O1a O     0.2862   -1.2310
            18  C1y C    -1.4345   -0.2414
            19  P1b P     3.2310    1.4138
            20  C1y C    -1.4345   -0.8966
            21  O1a O    -0.8621   -1.8862
            22  C1a C    -1.9966    0.0897
            23  O2c O     3.8897    1.4138
            24  O1c O     3.2379    2.0690
            25  O3b O     3.2310    0.7552
            26  O2a O    -1.9966   -1.2310
            27  P1b P     4.5483    1.4138
            28  C1y C    -2.5690   -1.5586
            29  O2b O     4.5552    2.0690
            30  O1c O     5.2138    1.4069
            31  O3b O     4.5483    0.7552
            32  O2x O    -3.1448   -1.2310
            33  C1y C    -2.5690   -2.2276
            34  C1b C     3.9897    2.3966
            35  C1y C    -3.7138   -1.5586
            36  C1y C    -3.1448   -2.5621
            37  O1a O    -1.8448   -2.6207
            38  C1c C     3.9897    3.0552
            39  C1y C    -3.7138   -2.2276
            40  C1b C    -4.2862   -1.2310
            41  O1a O    -3.1276   -3.2034
            42  C1b C     3.4172    3.3862
            43  O7a O     4.5552    3.3862
            44  O2a O    -4.2862   -2.5552
            45  O1a O    -4.2862   -0.5724
            46  O7a O     3.4172    4.0414
            47  C7a C     5.1276    3.0552
            48  C1y C    -4.8552   -2.8862
            49  C7a C     3.9897    4.3724
            50  O7a O     5.7000    3.3897
            51  R   R     5.1241    2.3966
            52  C1y C    -4.8552   -3.5517
            53  O2x O    -5.4345   -2.5552
            54  O7a O     3.9862    5.0310
            55  R   R     4.5552    4.0414
            56  C1x C    -5.4345   -3.8862
            57  O1a O    -4.2862   -3.8793
            58  C1y C    -5.9966   -2.8862
            59  C1y C    -5.9966   -3.5517
            60  C1a C    -6.5759   -2.5552
            61  O1a O    -6.5759   -3.8793
BOND        64
            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   12  17 1 #Up
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   18  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   19  25 2
            25   20  26 1 #Down
            26   23  27 1
            27   28  26 1 #Up
            28   27  29 1
            29   27  30 1
            30   27  31 2
            31   28  32 1
            32   28  33 1
            33   29  34 1
            34   32  35 1
            35   33  36 1
            36   33  37 1 #Up
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Up
            40   36  41 1 #Up
            41   38  42 1
            42   38  43 1
            43   39  44 1 #Down
            44   40  45 1
            45   42  46 1
            46   43  47 1
            47   44  48 1
            48   46  49 1
            49   47  50 2
            50   47  51 1
            51   48  52 1
            52   48  53 1
            53   49  54 2
            54   49  55 1
            55   52  56 1
            56   52  57 1 #Down
            57   53  58 1
            58   56  59 1
            59   58  60 1 #Up
            60   59  61 1 #Up
            61    8  10 1
            62   18  20 1
            63   36  39 1
            64   58  59 1


entry: C04811
name: --- - 1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole
formula: C12H20N5O9P
kcf:
ATOM        27
            1   C1y C     1.1207   -1.4621
            2   N4y N     1.7310   -0.4414
            3   O2x O     0.5103   -1.0241
            4   C1y C     0.8897   -2.1793
            5   C8y C     1.0862   -0.0655
            6   C8x C     2.3828   -0.0655
            7   C1y C    -0.0897   -1.4621
            8   C1y C     0.1379   -2.1793
            9   O1a O     1.3310   -2.7862
            10  C8y C     1.0862    0.6828
            11  N1a N     0.4345   -0.4379
            12  N5x N     2.3828    0.6828
            13  C1b C    -0.8034   -1.2276
            14  O1a O    -0.3069   -2.7828
            15  N1b N     0.5552    1.2138
            16  O2b O    -0.9552   -0.4931
            17  C5a C     0.5552    1.9621
            18  P1b P    -1.7103   -0.4897
            19  C1b C    -0.0931    2.3379
            20  O5a O     1.2034    2.3414
            21  O1c O    -2.4586   -0.4897
            22  O1c O    -1.7103    0.2586
            23  O3b O    -1.7138   -1.2414
            24  C1b C    -0.7414    1.9621
            25  C5a C    -1.3931    2.3379
            26  N1a N    -1.3897    3.0862
            27  O5a O    -2.0414    1.9621
BOND        28
            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   16  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 2
            27    7   8 1
            28   10  12 1


entry: C04812
name: --- - 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate
formula: C7H17N4O7P
kcf:
ATOM        19
            1   C1y C    18.4333  -18.3536
            2   C1y C    18.4333  -16.9327
            3   C1y C    17.1998  -19.0705
            4   O2b O    19.6539  -19.1210
            5   C1y C    17.1998  -16.2287
            6   N1a N    19.6476  -16.2287
            7   C1y C    15.9856  -18.3536
            8   O1a O    17.1998  -20.4719
            9   P1b P    21.0491  -19.1147
            10  C1y C    15.9856  -16.9327
            11  O1a O    17.2891  -15.2008
            12  O1a O    14.7650  -19.0510
            13  O1c O    22.4504  -19.1147
            14  O1c O    21.0491  -17.7131
            15  O3b O    21.0425  -20.5226
            16  N1b N    14.7650  -16.2287
            17  C2c C    14.7650  -14.6872
            18  N1a N    16.0253  -13.9370
            19  N2a N    13.5507  -13.9833
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    7  10 1


entry: C04813
name: --- - 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate
formula: C7H17N4O7P
kcf:
ATOM        19
            1   C1y C    18.1751  -18.3532
            2   C1y C    18.1751  -16.9329
            3   C1y C    19.3889  -19.0700
            4   O2b O    16.9486  -19.0441
            5   C1y C    19.3889  -16.2291
            6   N1b N    17.0249  -16.2291
            7   C1y C    20.6220  -18.3532
            8   O1a O    19.3826  -20.4708
            9   P1b P    15.5410  -19.0441
            10  C1y C    20.6220  -16.9329
            11  O1a O    19.4084  -15.2016
            12  C2c C    17.0249  -14.6880
            13  O1a O    21.8359  -19.0505
            14  O1c O    14.1465  -19.0505
            15  O1c O    15.5410  -17.6431
            16  O3b O    15.5410  -20.4515
            17  N1a N    21.8359  -16.2291
            18  N1a N    18.2850  -13.9382
            19  N2a N    15.8048  -13.9844
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Down
            13    9  14 1
            14    9  15 1
            15    9  16 2
            16   10  17 1
            17   12  18 1
            18   12  19 2
            19    7  10 1


entry: C04814
name: --- - 4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol
formula: C29H50O2
kcf:
ATOM        31
            1   C1z C    -1.3931   -0.4862
            2   C1y C    -0.7379   -0.1000
            3   C1y C    -1.3931   -1.2448
            4   C1x C    -2.0517   -0.1103
            5   C1a C    -1.5035    0.2034
            6   C2y C    -0.0759   -0.4793
            7   C1x C    -0.7448    0.6690
            8   C1z C    -2.0517   -1.6276
            9   C1x C    -0.7310   -1.6241
            10  C1x C    -2.7034   -0.4862
            11  C1y C     0.5897   -0.0931
            12  C2x C    -0.0862   -1.3103
            13  C1x C    -0.0793    1.0552
            14  C1y C    -2.7034   -1.2448
            15  C1b C    -2.5172   -2.3276
            16  C1a C    -1.7655   -2.4517
            17  C1z C     0.5931    0.6759
            18  C1x C     1.9241   -0.0793
            19  O1a O    -3.3517   -1.6172
            20  O1a O    -3.2966   -2.7172
            21  C1y C     1.2586    1.0586
            22  C1a C     0.5690    1.4655
            23  C1x C     1.9241    0.6724
            24  C1c C     1.2621    1.8103
            25  C1b C     1.9138    2.1828
            26  C1a C     0.6138    2.1862
            27  C1b C     2.5621    1.8069
            28  C1b C     2.5621    1.0552
            29  C1c C     3.5552    1.0517
            30  C1a C     3.9310    1.7000
            31  C1a C     3.9310    0.4034
BOND        34
            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 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    8  15 1 #Up
            15    8  16 1 #Down
            16   11  17 1
            17   11  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   18  23 1
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31    9  12 1
            32   10  14 1
            33   13  17 1
            34   21  23 1


entry: C04815
formula: C7H10O4
name:
--- 
- 5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one
- 5D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxy-2-cyclohexen-1-one

kcf:
ATOM        11
            1   C1y C     4.0615  -13.1684
            2   C1y C     4.0615  -12.3348
            3   C1x C     4.7723  -13.5887
            4   C1b C     3.3431  -13.5749
            5   C5x C     4.7723  -11.9214
            6   O1a O     3.3431  -11.9214
            7   C2x C     5.4975  -13.1684
            8   O1a O     2.6281  -13.1615
            9   C2y C     5.4975  -12.3348
            10  O5x O     4.7689  -11.0947
            11  O1a O     6.2125  -11.9180
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    9  11 1
            11    7   9 2


entry: C04817
name: --- - Protein alpha-D-glucosyl-1,2-beta-D-galactosyl-L-hydroxylysine
formula: C22H39N4O16R(C2H2NOR)n
kcf:
ATOM        48
            1   C1y C    -0.9793   -1.0069
            2   C1y C    -0.9793   -0.2690
            3   C1y C    -0.3448   -1.3828
            4   O2a O    -1.6172   -1.3759
            5   O2x O    -0.3448    0.1000
            6   C1b C    -1.6172    0.1000
            7   C1y C     0.2966   -1.0069
            8   O1a O    -0.3483   -2.1103
            9   C1c C    -1.9828   -2.0103
            10  C1y C     0.2966   -0.2690
            11  O1a O    -1.6172    0.8310
            12  O1a O     0.9897   -1.4172
            13  N1b N    -2.7172   -2.0103
            14  C6a C    -1.6172   -2.6448
            15  O2a O     0.9310    0.1000
            16  C5a C    -3.0828   -0.9310
            17  O6a O    -0.8828   -2.6448
            18  O6a O    -1.9828   -3.2793
            19  C1y C     1.5655    0.4655
            20  C1c C    -3.8172   -0.9310
            21  O5a O    -2.7172   -0.2966
            22  C1y C     2.2103    0.0931
            23  C1y C     1.5655    1.2069
            24  N1b N    -4.1828   -0.2966
            25  R   R    -4.1828   -1.5655
            26  C1y C     2.8483    0.4655
            27  O1a O     2.2138   -0.6414
            28  O2x O     2.2103    1.5724
            29  O1a O     0.9345    1.5759
            30  C5a C    -5.1621   -0.2966
            31  C1y C     2.8483    1.2069
            32  O1a O     3.4828    0.1034
            33  C1c C    -5.5276    0.3414
            34  O5a O    -5.5276   -0.9310
            35  C1b C     3.4793    1.5724
            36  N1a N    -6.2621    0.3379
            37  R   R    -5.1621    0.9759
            38  O2a O     3.4793    2.3034
            39  C1c C     4.1138    2.6724
            40  C1b C     4.7448    2.3069
            41  C1b C     4.1103    3.4034
            42  C1b C     4.7448    1.5759
            43  N1a N     3.4759    3.7655
            44  C1c C     5.3793    1.2103
            45  C6a C     5.3828    0.4793
            46  N1a N     6.0103    1.5793
            47  O6a O     6.0138    0.1172
            48  O6a O     4.7483    0.1138
BOND        49
            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   13  16 1
            16   14  17 1
            17   14  18 2
            18   19  15 1 #Up
            19   16  20 1
            20   16  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 1 #Down
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Down
            32   30  33 1
            33   30  34 2
            34   31  35 1 #Down
            35   33  36 1
            36   33  37 1 #Up
            37   35  38 1
            38   38  39 1
            39   39  40 1
            40   39  41 1
            41   40  42 1
            42   41  43 1
            43   42  44 1
            44   44  45 1
            45   44  46 1 #Down
            46   45  47 1
            47   45  48 2
            48    7  10 1
            49   28  31 1


entry: C04818
name: --- - beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminylglycopeptide
formula: C14H24NO11R
kcf:
ATOM        27
            1   C1y C     5.6250   -1.7667
            2   C1y C     5.6250   -2.5958
            3   C1y C     6.3454   -3.0083
            4   C1y C     7.0615   -2.5958
            5   C1y C     7.0615   -1.7667
            6   O2x O     6.3454   -1.3500
            7   O2a O     4.9066   -3.0087
            8   N1b N     7.7805   -3.0078
            9   C1b C     4.9066   -1.3496
            10  O1a O     6.3464   -3.8375
            11  O2a O     7.7805   -1.3505
            12  O1a O     4.1877   -1.7659
            13  C5a C     7.7811   -3.8370
            14  C1a C     8.5000   -4.2531
            15  O5a O     7.0628   -4.2542
            16  R   R     8.6083   -1.3500
            17  C1y C     2.7625   -3.4208
            18  C1y C     2.7625   -4.2458
            19  C1y C     3.4787   -4.6583
            20  C1y C     4.1907   -4.2458
            21  C1y C     4.1907   -3.4208
            22  O2x O     3.4787   -3.0083
            23  O1a O     4.9055   -4.6578
            24  O1a O     2.0482   -4.6587
            25  O1a O     3.4797   -5.4833
            26  C1b C     2.0482   -3.0080
            27  O1a O     1.3336   -3.4201
BOND        28
            1    13  14 1
            2     2   7 1 #Down
            3    13  15 2
            4     1   2 1
            5    11  16 1
            6     4   8 1 #Down
            7     2   3 1
            8     1   9 1 #Up
            9     3   4 1
            10    3  10 1 #Up
            11    4   5 1
            12   17  18 1
            13   18  19 1
            14   19  20 1
            15   20  21 1
            16   21  22 1
            17   22  17 1
            18    5  11 1 #Up
            19   20  23 1 #Down
            20    5   6 1
            21   18  24 1 #Up
            22    9  12 1
            23   19  25 1 #Up
            24   21   7 1 #Up
            25    6   1 1
            26   17  26 1 #Up
            27    8  13 1
            28   26  27 1


entry: C04819
name: --- - beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide
formula: C42H74N8O22
kcf:
ATOM        72
            1   C1y C    -1.5310    0.8103
            2   C1y C    -0.8931    0.8069
            3   O2a O    -1.8586    0.0586
            4   C1y C    -1.8552    1.3621
            5   C1y C    -0.5759    1.3655
            6   O2a O    -0.4103   -0.0034
            7   C1y C    -2.4069   -0.2586
            8   O2x O    -1.5414    1.9138
            9   C1b C    -2.4897    1.3621
            10  C1y C    -0.8966    1.9207
            11  N1b N     0.3034    1.5828
            12  C1c C     0.2276    0.0034
            13  C1y C    -2.4069   -0.9034
            14  O2x O    -2.9655    0.0586
            15  O1a O    -2.8069    0.8103
            16  O1a O    -0.7138    2.5276
            17  C1b C     0.6862    2.3483
            18  C5a C     0.5517   -0.5414
            19  C1a C     0.5345    0.5586
            20  C1y C    -2.9655   -1.2276
            21  N1b N    -1.6138   -1.2207
            22  C1y C    -3.5138   -0.2586
            23  C1a C     0.4621    2.9000
            24  N1b N     1.4724   -0.4483
            25  O5a O     0.2414   -1.0966
            26  C1y C    -3.5138   -0.9034
            27  O1a O    -2.9655   -1.8621
            28  C5a C    -1.6103   -1.8586
            29  C1b C    -4.0655    0.0586
            30  C1c C     1.9276   -1.0828
            31  O2a O    -4.0655   -1.2172
            32  C1a C    -2.1621   -2.1759
            33  O5a O    -1.0586   -2.1724
            34  O1a O    -4.6138   -0.2586
            35  C5a C     2.5655   -1.0759
            36  C1a C     1.6172   -1.6379
            37  C1y C    -4.6172   -1.5379
            38  N1b N     3.1241   -0.5448
            39  O5a O     2.8897   -1.6207
            40  O2x O    -5.1724   -1.2207
            41  C1y C    -4.6172   -2.1793
            42  C1c C     4.0207   -0.5379
            43  C1y C    -5.7241   -1.5379
            44  C1y C    -5.1724   -2.5035
            45  O1a O    -4.0655   -2.4966
            46  C1b C     4.3310    0.0172
            47  C5a C     4.3448   -1.0828
            48  C1y C    -5.7241   -2.1793
            49  C1b C    -6.2759   -1.2207
            50  O1a O    -5.1759   -3.1414
            51  C1b C     5.0552    0.0103
            52  N1a N     4.9828   -1.0724
            53  O5a O     4.0379   -1.6379
            54  O1a O    -6.2759   -2.4931
            55  O1a O    -6.2759   -0.5828
            56  C5a C     5.4517    0.5138
            57  N1b N     5.4552    1.1483
            58  O5a O     6.0000    0.1931
            59  C1c C     4.8483    1.4621
            60  C5a C     4.2966    1.1448
            61  C1b C     4.8483    2.0966
            62  N1b N     3.5862    1.4345
            63  O5a O     4.2966    0.5103
            64  C1b C     5.3965    2.4172
            65  C1c C     2.8310    1.0655
            66  C1b C     5.3965    3.0517
            67  C6a C     2.2793    1.3862
            68  C1a C     2.8310    0.4310
            69  C1b C     4.8483    3.3690
            70  O6a O     2.2793    2.0207
            71  O6a O     1.7276    1.0655
            72  N1a N     4.8483    3.9966
BOND        74
            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    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 1 #Down
            21   14  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25   20  26 1
            26   20  27 1 #Up
            27   21  28 1
            28   22  29 1 #Up
            29   24  30 1
            30   26  31 1 #Down
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Down
            36   37  31 1 #Up
            37   35  38 1
            38   35  39 2
            39   37  40 1
            40   37  41 1
            41   38  42 1
            42   40  43 1
            43   41  44 1
            44   41  45 1 #Down
            45   42  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   43  49 1 #Up
            49   44  50 1 #Up
            50   46  51 1
            51   47  52 1
            52   47  53 2
            53   48  54 1 #Up
            54   49  55 1
            55   51  56 1
            56   56  57 1
            57   56  58 2
            58   57  59 1
            59   59  60 1
            60   59  61 1 #Down
            61   60  62 1
            62   60  63 2
            63   61  64 1
            64   62  65 1
            65   64  66 1
            66   65  67 1
            67   65  68 1 #Down
            68   66  69 1
            69   67  70 1
            70   67  71 2
            71   69  72 1
            72    8  10 1
            73   22  26 1
            74   44  48 1


entry: C04822
formula: C20H32O4
name:
--- 
- 8(R)-HPETE
- (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyeicosa-5,9,11,14-tetraenoate
- (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyicosa-5,9,11,14-tetraenoate

kcf:
ATOM        24
            1   C2b C    27.7900  -22.4000
            2   C2b C    26.5300  -22.4000
            3   C1b C    28.9100  -23.0300
            4   C1b C    25.4800  -23.0300
            5   C1b C    30.0300  -22.4000
            6   C1c C    24.3600  -22.4000
            7   C1b C    31.0800  -23.0300
            8   C6a C    32.2000  -22.4000
            9   O6a O    33.2500  -23.0300
            10  O6a O    32.2000  -21.1400
            11  C2b C    23.1700  -23.1000
            12  C2b C    21.9800  -22.4000
            13  C2b C    20.7900  -23.1000
            14  C2b C    20.7900  -24.5000
            15  C1b C    22.0500  -25.2000
            16  C2b C    23.2400  -24.4300
            17  C2b C    24.5000  -24.4300
            18  C1b C    25.7600  -25.1300
            19  C1b C    26.9500  -24.4300
            20  C1b C    28.1400  -25.1300
            21  C1b C    29.4000  -24.4300
            22  C1a C    30.5900  -25.1300
            23  O2a O    24.3465  -21.0001
            24  O1a O    25.3400  -20.0200
BOND        23
            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     7   8 1
            8     8   9 1
            9     8  10 2
            10    6  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    6  23 1 #Down
            23   23  24 1


entry: C04823
formula: C13H19N4O12P
name:
--- 
- 1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole
- 1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole
- 5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole
- (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4- carboxamido]succinate

kcf:
ATOM        30
            1   N4y N    17.8068  -17.2759
            2   C1y C    16.8633  -18.4836
            3   C8y C    19.1845  -17.2759
            4   C8x C    17.3916  -15.9673
            5   O2x O    15.7435  -17.6847
            6   C1y C    16.4355  -19.7921
            7   C8y C    19.6060  -15.9673
            8   N1a N    19.9898  -18.3830
            9   N5x N    18.4926  -15.1684
            10  C1y C    14.6490  -18.4836
            11  C1y C    15.0642  -19.7921
            12  O1a O    17.2408  -20.8993
            13  C5a C    20.9019  -15.5395
            14  C1b C    13.3468  -18.0559
            15  O1a O    14.2527  -20.8993
            16  N1b N    21.9210  -16.4517
            17  O5a O    21.1787  -14.1997
            18  O2b O    13.0700  -16.7160
            19  C1c C    23.9907  -15.8542
            20  P1b P    11.6923  -16.7160
            21  C1b C    24.9784  -16.7977
            22  C6a C    24.3178  -14.5268
            23  O1c O    10.3272  -16.7160
            24  O1c O    11.6923  -15.3445
            25  O3b O    11.6861  -18.0809
            26  C6a C    24.6513  -18.1313
            27  O6a O    25.6325  -14.1494
            28  O6a O    23.3301  -13.5769
            29  O6a O    23.3365  -18.5025
            30  O6a O    25.6387  -19.0750
BOND        31
            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   16  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 1
            27   22  28 2
            28   26  29 1
            29   26  30 2
            30    7   9 1
            31   10  11 1


entry: C04824
formula: C34H66NO12P
name:
--- 
- 2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate
- 2,3-Bis(beta-hydoroxymyristoyl)-beta-D-glucosaminyl 1-phosphate
- Lipid X

kcf:
ATOM        48
            1   C1y C    18.0420  -16.8810
            2   C1y C    16.8156  -17.5938
            3   C1y C    18.0420  -15.4684
            4   N1b N    19.2426  -17.5809
            5   C1y C    15.6084  -16.8810
            6   O7a O    16.8476  -19.1606
            7   O2x O    16.8156  -14.7686
            8   O2b O    19.2492  -14.7686
            9   C5a C    19.2426  -18.9743
            10  C1y C    15.6084  -15.4684
            11  O1a O    14.3949  -17.5746
            12  C7a C    16.8919  -20.3869
            13  P1b P    20.6426  -14.7621
            14  C1b C    20.4498  -19.6741
            15  O5a O    18.0356  -19.6806
            16  C1b C    14.3949  -14.7686
            17  C1b C    15.6084  -21.0869
            18  O7a O    18.0991  -21.0932
            19  O1c O    22.0358  -14.7621
            20  O1c O    20.6361  -13.3687
            21  O3b O    20.6426  -16.1618
            22  C1c C    21.6570  -18.9743
            23  O1a O    14.3949  -13.3752
            24  C1c C    14.4012  -20.3869
            25  C1b C    22.8706  -19.6741
            26  O1a O    21.6570  -17.5809
            27  C1b C    13.1942  -21.0869
            28  O1a O    14.4012  -19.2035
            29  C1b C    24.0778  -18.9743
            30  C1b C    11.9805  -20.3869
            31  C1b C    25.2850  -19.6741
            32  C1b C    10.7735  -21.0869
            33  C1b C    26.4985  -18.9743
            34  C1b C     9.5598  -20.3869
            35  C1b C    27.7057  -19.6741
            36  C1b C     8.3527  -21.0869
            37  C1b C    28.9192  -18.9615
            38  C1b C     7.1327  -20.3806
            39  C1b C    28.9129  -17.5618
            40  C1b C     7.1199  -18.9807
            41  C1b C    27.7057  -16.8681
            42  C1b C     8.3271  -18.2744
            43  C1b C    27.6992  -15.4749
            44  C1b C     8.3271  -16.7976
            45  C1b C    26.4920  -14.7750
            46  C1b C     9.5277  -16.0849
            47  C1a C    26.4856  -13.3815
            48  C1a C     9.5214  -14.6915
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 1
            20   13  21 2
            21   14  22 1
            22   16  23 1
            23   17  24 1
            24   22  25 1
            25   22  26 1
            26   24  27 1
            27   24  28 1
            28   25  29 1
            29   27  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 1
            42   41  43 1
            43   42  44 1
            44   43  45 1
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48    7  10 1


entry: C04825
name: --- - 3-beta-D-Galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein
formula: C21H35N2O18R(C2H2NOR)n
kcf:
ATOM        47
            1   C1y C    -2.5655   -1.6069
            2   C1y C    -1.9414   -1.2414
            3   O2a O    -2.5690   -2.3138
            4   C1y C    -3.1793   -1.2414
            5   C1y C    -1.9414   -0.5241
            6   O1a O    -1.1517   -1.5103
            7   C1y C    -3.1793   -2.6724
            8   C1y C    -3.1793   -0.5241
            9   O1a O    -3.7966   -1.5966
            10  O2a O    -1.3276   -0.1690
            11  O2x O    -2.5655   -0.1690
            12  O2x O    -3.8034   -2.3172
            13  C1y C    -3.1793   -3.3897
            14  C1b C    -3.7966   -0.1690
            15  C1y C    -0.7138    0.1862
            16  C1y C    -4.4207   -2.6724
            17  C1y C    -3.8034   -3.7517
            18  O1a O    -2.4207   -3.7276
            19  O1a O    -3.7966    0.5379
            20  C1y C    -0.0966   -0.1690
            21  C1x C    -0.7138    0.8931
            22  C1y C    -4.4207   -3.3897
            23  C1b C    -5.0345   -2.3172
            24  O1a O    -3.8000   -4.4862
            25  C1y C     0.5172    0.1862
            26  O1a O    -0.0966   -0.8793
            27  O2x O    -0.0966    1.2517
            28  O1a O    -5.0379   -3.7414
            29  O1a O    -5.0345   -1.6069
            30  C1y C     0.5172    0.8931
            31  O1a O     1.1310   -0.1690
            32  O2a O     1.1345    1.2483
            33  C1c C     1.1345    1.9586
            34  C5a C     1.7448    2.3172
            35  N1a N     0.5172    2.3172
            36  N1b N     2.6966    1.9586
            37  O5a O     1.7448    3.0276
            38  C1c C     3.5069    2.2138
            39  C5a C     4.1207    1.8586
            40  R   R     3.5138    2.9655
            41  N1b N     5.3931    2.3138
            42  O5a O     4.1172    1.1483
            43  C1c C     6.0069    1.9586
            44  C6a C     6.6207    2.3172
            45  R   R     6.0069    1.2483
            46  O6a O     7.2379    1.9655
            47  O6a O     6.6172    3.0276
BOND        49
            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 #Up
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   15  10 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Up
            23   17  24 1 #Up
            24   20  25 1
            25   20  26 1 #Up
            26   21  27 1
            27   22  28 1 #Up
            28   23  29 1
            29   25  30 1
            30   25  31 1 #Down
            31   30  32 1 #Up
            32   33  32 1 #Down
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 2
            37   36  38 1
            38   38  39 1
            39   38  40 1 #Up
            40   39  41 1
            41   39  42 2
            42   41  43 1
            43   43  44 1
            44   43  45 1 #Down
            45   44  46 1
            46   44  47 2
            47    8  11 1
            48   17  22 1
            49   27  30 1


entry: C04826
name: --- - 5-(3-Carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylate
formula: C10H7NO7
kcf:
ATOM        18
            1   C8y C    18.0244  -16.5025
            2   C8y C    18.0244  -15.0904
            3   C8y C    16.7986  -17.2147
            4   C2b C    19.2245  -17.2019
            5   N5x N    16.7986  -14.3910
            6   C6a C    19.2308  -14.3845
            7   C8x C    15.5855  -16.5025
            8   O1a O    16.7921  -18.6075
            9   C2b C    19.2245  -18.6009
            10  C8y C    15.5855  -15.0904
            11  O6a O    20.4374  -15.0841
            12  O6a O    19.2181  -12.9918
            13  C5a C    20.4245  -19.3006
            14  O1a O    14.3791  -14.3910
            15  C6a C    20.4182  -20.6996
            16  O5a O    21.6375  -18.6075
            17  O6a O    19.2053  -21.3864
            18  O6a O    21.6311  -21.3992
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 2
            16   15  17 1
            17   15  18 2
            18    7  10 2


entry: C04828
formula: C40H63N9O28P2
name:
--- 
- UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-(D-Ala)2
- UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D- alanyl-D-alanine

kcf:
ATOM        79
            1   C1y C     0.9034    1.9690
            2   C1y C     0.9034    1.4138
            3   O2x O     0.4207    2.2448
            4   O2b O     1.3793    2.2448
            5   C1y C     0.4207    1.1345
            6   N1b N     1.4414    0.9138
            7   C1y C    -0.0552    1.9690
            8   P1b P     1.9276    2.2448
            9   C1y C    -0.0552    1.4138
            10  O2a O     0.4207    0.5862
            11  C5a C     1.4414    0.3655
            12  O1a O    -0.5310    2.2448
            13  O2c O     2.4759    2.2448
            14  O1c O     1.9276    2.7931
            15  O3b O     1.9276    1.6965
            16  O1a O    -0.5310    1.1414
            17  C1c C    -0.0552    0.3103
            18  C1a C     1.9172    0.0931
            19  O5a O     0.9655    0.0897
            20  P1b P     3.0276    2.2448
            21  C5a C    -0.0586   -0.2379
            22  C1a C    -0.5310    0.5862
            23  O2b O     3.5759    2.2414
            24  O1c O     3.0276    2.7931
            25  O3b O     3.0241    1.6965
            26  N1b N    -0.6690   -0.7966
            27  O5a O     0.4172   -0.5138
            28  C1b C     3.6931    1.7069
            29  C1c C    -0.6690   -1.4069
            30  C1y C     4.2172    1.5379
            31  C5a C    -1.1931   -1.5862
            32  C1a C    -0.2069   -1.7172
            33  O2x O     4.6552    1.8552
            34  C1y C     4.3931    1.0172
            35  N1b N    -1.6448   -1.1069
            36  O5a O    -1.1931   -2.1345
            37  C1y C     5.1034    1.5276
            38  C1y C     4.9414    1.0172
            39  O1a O     4.0724    0.5690
            40  C1c C    -1.8552   -0.5379
            41  N4y N     5.5345    2.4207
            42  O1a O     5.2655    0.5724
            43  C1b C    -2.3862   -0.4103
            44  C6a C    -1.4414   -0.1862
            45  C8y C     5.0621    2.7034
            46  C8x C     6.0172    2.7034
            47  C1b C    -2.8034   -0.7621
            48  O6a O    -0.9103   -0.3276
            49  O6a O    -1.6310    0.3207
            50  N4x N     5.0621    3.2586
            51  O5x O     4.5828    2.4310
            52  C8x C     6.0172    3.2586
            53  C5a C    -3.2759   -0.4828
            54  C8y C     5.5379    3.5345
            55  N1b N    -3.7621   -0.8931
            56  O5a O    -3.2793    0.0690
            57  O5x O     5.5345    4.0828
            58  C1c C    -3.7586   -1.6000
            59  C5a C    -3.2448   -1.7828
            60  C1b C    -4.2103   -1.9103
            61  N1b N    -3.2414   -2.3207
            62  O5a O    -2.7966   -1.4655
            63  C1b C    -4.7276   -1.7241
            64  C1c C    -3.2379   -2.8621
            65  C1b C    -5.0793   -2.1448
            66  C5a C    -2.7103   -3.0414
            67  C1a C    -3.7000   -3.1724
            68  C1c C    -5.5828   -1.9621
            69  N1b N    -2.7138   -3.5897
            70  O5a O    -2.2655   -2.7241
            71  C6a C    -5.7276   -1.4345
            72  N1a N    -5.9345   -2.3793
            73  C1c C    -2.7069   -4.1276
            74  O6a O    -6.2586   -1.2931
            75  O6a O    -5.3379   -1.0448
            76  C6a C    -2.1793   -4.3069
            77  C1a C    -3.1690   -4.4379
            78  O6a O    -1.7345   -3.9897
            79  O6a O    -2.1793   -4.8552
BOND        81
            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   13  20 1
            20   17  21 1
            21   17  22 1
            22   20  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   23  28 1
            28   29  26 1 #Up
            29   30  28 1 #Up
            30   29  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   33  37 1
            37   34  38 1
            38   34  39 1 #Down
            39   40  35 1 #Down
            40   37  41 1 #Up
            41   38  42 1 #Down
            42   40  43 1
            43   40  44 1
            44   41  45 1
            45   41  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 2
            49   45  50 1
            50   45  51 2
            51   46  52 2
            52   47  53 1
            53   50  54 1
            54   53  55 1
            55   53  56 2
            56   54  57 2
            57   58  55 1 #Down
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   59  62 2
            62   60  63 1
            63   64  61 1 #Up
            64   63  65 1
            65   64  66 1
            66   64  67 1
            67   65  68 1
            68   66  69 1
            69   66  70 2
            70   68  71 1
            71   68  72 1
            72   73  69 1 #Up
            73   71  74 1
            74   71  75 2
            75   73  76 1
            76   73  77 1
            77   76  78 1
            78   76  79 2
            79    7   9 1
            80   37  38 1
            81   52  54 1


entry: C04830
name: --- - beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol
formula: C69H115NO17P2
kcf:
ATOM        89
            1   C1b C     4.5246   -9.1956
            2   C2b C    35.1659   -9.5804
            3   C2c C    35.9137   -9.1887
            4   C1b C    34.4180   -9.1887
            5   C1a C    36.6657   -9.5804
            6   C1a C    35.9137   -8.4012
            7   C2b C    32.1705   -9.5804
            8   C2c C    32.9183   -9.1887
            9   C1b C    31.4227   -9.1887
            10  C1b C    33.6620   -9.5804
            11  C1a C    32.9183   -8.4012
            12  C2b C    29.1709   -9.5804
            13  C2c C    29.9187   -9.1887
            14  C1b C    28.4232   -9.1887
            15  C1b C    30.6665   -9.5804
            16  C1a C    29.9187   -8.4012
            17  C2b C    26.1756   -9.5804
            18  C2c C    26.9234   -9.1887
            19  C1b C    25.4277   -9.1887
            20  C1b C    27.6712   -9.5804
            21  C1a C    26.9234   -8.4012
            22  C2b C    23.1760   -9.5804
            23  C2c C    23.9238   -9.1887
            24  C1b C    22.4282   -9.1887
            25  C1b C    24.6716   -9.5804
            26  C1a C    23.9238   -8.4012
            27  C2b C    20.1806   -9.5804
            28  C2c C    20.9284   -9.1887
            29  C1b C    19.4286   -9.1887
            30  C1b C    21.6804   -9.5804
            31  C1a C    20.9284   -8.4012
            32  C2b C    17.1811   -9.5804
            33  C2c C    17.9289   -9.1887
            34  C1b C    16.4291   -9.1887
            35  C1b C    18.6767   -9.5804
            36  C1a C    17.9289   -8.4012
            37  C2b C    14.1815   -9.5804
            38  C2c C    14.9334   -9.1887
            39  C1b C    13.4379   -9.1887
            40  C1b C    15.6813   -9.5804
            41  C1a C    14.9334   -8.4012
            42  C2b C    11.1820   -9.5804
            43  C2c C    11.9339   -9.1887
            44  C1b C    10.4342   -9.1887
            45  C1b C    12.6817   -9.5804
            46  C1a C    11.9339   -8.4012
            47  C2b C     8.1907   -9.5804
            48  C2c C     8.9386   -9.1887
            49  C1b C     7.4429   -9.1887
            50  C1b C     9.6864   -9.5804
            51  C1a C     8.9386   -8.4012
            52  C2b C     5.2358   -9.5789
            53  C2c C     5.9630   -9.1956
            54  C1b C     6.6860   -9.5789
            55  C1a C     5.9630   -8.4408
            56  O2b O     3.8042   -9.5208
            57  C1y C    -1.5233  -10.7445
            58  C1y C    -1.5233   -9.9337
            59  C1y C    -0.8264  -11.1596
            60  O2a O    -2.2236  -11.1486
            61  O2x O    -0.8264   -9.5339
            62  C1b C    -2.2560   -9.5656
            63  C1y C    -0.1193  -10.7445
            64  O1a O    -0.8161  -12.0422
            65  C1y C    -2.9238  -11.5560
            66  C1y C    -0.1193   -9.9337
            67  O1a O    -2.2236   -8.7224
            68  N1b N     0.5776  -11.3488
            69  O2x O    -3.6393  -11.1486
            70  C1y C    -2.9238  -12.3745
            71  O2b O     0.5776   -9.5228
            72  C5a C     1.4422  -11.9241
            73  C1y C    -4.3311  -11.5560
            74  C1y C    -3.6393  -12.7853
            75  O1a O    -2.1594  -12.7639
            76  P1b P     1.3849   -9.5228
            77  C1a C     1.4491  -12.7357
            78  O5a O     2.1391  -11.5133
            79  C1y C    -4.3311  -12.3745
            80  C1b C    -5.0260  -11.1486
            81  O1a O    -3.6428  -13.5969
            82  O2c O     2.1964   -9.5228
            83  O1c O     1.3849   -8.7190
            84  O3b O     1.3849  -10.3344
            85  O1a O    -5.0260  -12.7750
            86  O1a O    -5.0260  -10.3413
            87  P1b P     3.0003   -9.5228
            88  O1c O     2.9969   -8.7190
            89  O3b O     3.0003  -10.3344
BOND        90
            1    53  54 1
            2    53  55 1
            3    54  49 1
            4    13  15 1
            5    27  29 1
            6    56   1 1
            7    28  30 1
            8    13  16 1
            9    28  31 1
            10   30  24 1
            11   15   9 1
            12    7   9 1
            13   32  33 2
            14    3   5 1
            15   32  34 1
            16   17  18 2
            17   33  35 1
            18    8  10 1
            19   33  36 1
            20   35  29 1
            21   17  19 1
            22    2   3 2
            23   37  38 2
            24   18  20 1
            25   37  39 1
            26    8  11 1
            27   38  40 1
            28   18  21 1
            29   38  41 1
            30   40  34 1
            31   20  14 1
            32   10   4 1
            33   42  43 2
            34    3   6 1
            35   42  44 1
            36   22  23 2
            37   43  45 1
            38   43  46 1
            39   45  39 1
            40   22  24 1
            41   12  13 2
            42   47  48 2
            43   23  25 1
            44   47  49 1
            45    2   4 1
            46   48  50 1
            47   23  26 1
            48   48  51 1
            49   50  44 1
            50   25  19 1
            51   12  14 1
            52    7   8 2
            53   27  28 2
            54    1  52 1
            55   52  53 2
            56   57  58 1
            57   57  59 1
            58   57  60 1 #Down
            59   58  61 1
            60   58  62 1 #Up
            61   59  63 1
            62   59  64 1 #Up
            63   65  60 1 #Up
            64   61  66 1
            65   62  67 1
            66   63  68 1 #Down
            67   65  69 1
            68   65  70 1
            69   66  71 1 #Up
            70   68  72 1
            71   69  73 1
            72   70  74 1
            73   70  75 1 #Down
            74   71  76 1
            75   72  77 1
            76   72  78 2
            77   73  79 1
            78   73  80 1 #Up
            79   74  81 1 #Up
            80   76  82 1
            81   76  83 1
            82   76  84 2
            83   79  85 1 #Down
            84   80  86 1
            85   82  87 1
            86   87  56 1
            87   87  88 1
            88   87  89 2
            89   63  66 1
            90   74  79 1


entry: C04831
formula: C15H19NO10
name:
--- 
- DIMBOA-glucoside
- 2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-D-glucoside
- 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one glucoside

kcf:
ATOM        26
            1   C8y C    21.7835  -21.2379
            2   C8y C    21.7894  -19.8446
            3   N1y N    22.9845  -21.9375
            4   C8x C    20.5827  -21.9316
            5   O2x O    22.9961  -19.1451
            6   C8x C    20.5827  -19.1393
            7   C5x C    24.1912  -21.2496
            8   O1b O    22.9669  -23.3248
            9   C8x C    19.3701  -21.2379
            10  C1y C    24.1969  -19.8505
            11  C8y C    19.3701  -19.8446
            12  O5x O    25.3862  -21.9375
            13  O2a O    25.4096  -19.1510
            14  O2a O    18.1576  -19.1393
            15  C1y C    26.6104  -18.4514
            16  C1a C    16.9393  -19.8272
            17  O2x O    27.8054  -19.1393
            18  C1y C    26.6104  -17.0640
            19  C1y C    29.0121  -18.4514
            20  C1y C    27.8111  -16.3702
            21  O1a O    25.4096  -16.3644
            22  C1y C    29.0121  -17.0697
            23  C1b C    30.2129  -19.1451
            24  O1a O    27.8111  -14.9829
            25  O1a O    30.2129  -16.3702
            26  O1a O    31.6062  -18.2824
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12   10  13 1
            13   11  14 1
            14   15  13 1 #Up
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1 #Up
            24   22  25 1 #Down
            25   23  26 1
            26    7  10 1
            27    9  11 1
            28   20  22 1


entry: C04832
formula: C13H26NO10PS3
name:
--- 
- Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide
- Coenzyme M-HTP heterodisulfide
- CoM-S-S-CoB
- N-{7-[(2-Sulfoethyl)dithio]heptanoyl}-3-O-phospho-L-threonine

kcf:
ATOM        28
            1   C1b C     8.5846  -14.4220
            2   S4a S     9.3948  -14.4254
            3   C1b C     7.9186  -13.9168
            4   O1d O     9.3872  -15.2529
            5   O3c O    10.2112  -14.4185
            6   O3c O     9.3803  -13.5559
            7   S3a S     7.1892  -14.3129
            8   S3a S     6.4846  -13.8816
            9   C1c C     1.4135  -11.8634
            10  C1c C     0.6909  -11.4355
            11  N1b N     1.4411  -12.6736
            12  C6a C     2.1740  -11.5445
            13  O2b O     0.7544  -10.6046
            14  C1a C    -0.0730  -11.7689
            15  C5a C     1.4522  -13.5044
            16  O6a O     2.8828  -11.9793
            17  O6a O     2.2126  -10.7516
            18  P1b P     0.7544   -9.7737
            19  C1b C     2.1706  -13.9109
            20  O5a O     0.7331  -13.9212
            21  O1c O     0.7544   -8.9462
            22  O1c O     1.5819   -9.7703
            23  O3b O    -0.0806   -9.7772
            24  C1b C     2.8862  -13.4900
            25  C1b C     3.6081  -13.9005
            26  C1b C     4.3237  -13.4796
            27  C1b C     5.0421  -13.8936
            28  C1b C     5.7612  -13.4727
BOND        27
            1     2   5 2
            2     2   6 2
            3     3   7 1
            4     7   8 1
            5     1   2 1
            6     1   3 1
            7     2   4 1
            8     9  10 1
            9     9  11 1 #Up
            10    9  12 1
            11   10  13 1 #Up
            12   10  14 1
            13   11  15 1
            14   12  16 1
            15   12  17 2
            16   13  18 1
            17   15  19 1
            18   15  20 2
            19   18  21 1
            20   18  22 1
            21   18  23 2
            22   19  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28   8 1


entry: C04834
formula: C16H26O3
name:
--- 
- (2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid
- (2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoate
- (2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid

kcf:
ATOM        19
            1   C1y C    13.7842  -17.9459
            2   C1z C    12.5052  -17.2514
            3   O2x O    12.5497  -18.6855
            4   C1b C    14.9996  -17.2514
            5   C1b C    11.3598  -17.9459
            6   C1a C    12.5497  -15.8816
            7   C1b C    16.2086  -17.9459
            8   C1a C    10.1510  -17.2514
            9   C2c C    17.4177  -17.2514
            10  C2b C    18.6330  -17.9459
            11  C1a C    17.4177  -15.8495
            12  C1b C    19.8421  -17.2514
            13  C1b C    21.0511  -17.9459
            14  C2c C    22.2665  -17.2514
            15  C2b C    23.4755  -17.9459
            16  C1a C    22.2665  -15.8495
            17  C6a C    24.6845  -17.2514
            18  O6a O    25.8934  -17.9524
            19  O6a O    24.6845  -15.8495
BOND        19
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 2
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 2
            19    2   3 1 #Up


entry: C04835
name: --- - (5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate
formula: C20H30O5
kcf:
ATOM        25
            1   C1y C    14.3477  -16.1591
            2   C1y C    13.0402  -15.7400
            3   C1y C    14.3477  -17.5167
            4   C1x C    15.5177  -15.4648
            5   O2x O    13.8172  -14.9080
            6   C1x C    12.2521  -16.8473
            7   C1y C    13.0466  -17.9422
            8   C2b C    15.5239  -18.3387
            9   C2y C    16.5437  -16.2593
            10  O1a O    12.6275  -19.2372
            11  C2b C    16.7063  -17.6567
            12  C2b C    17.8699  -16.2593
            13  C5a C    17.8824  -18.3387
            14  C1b C    19.0461  -15.5773
            15  C1b C    19.0586  -17.6567
            16  O5a O    17.8824  -19.6325
            17  C1b C    20.2285  -16.2593
            18  C1b C    20.2410  -18.3387
            19  C1b C    21.4046  -15.5773
            20  C1b C    21.4172  -17.6567
            21  C6a C    22.5808  -16.2593
            22  C1b C    22.5933  -18.3387
            23  O6a O    23.7568  -15.5711
            24  O6a O    22.6258  -17.3115
            25  C1a C    23.7757  -17.6567
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     7  10 1 #Down
            10    8  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   9 1
            26    6   7 1


entry: C04839
name: --- - 3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate
formula: C12H20O13S
kcf:
ATOM        26
            1   C1y C     1.0207    0.4034
            2   C1y C     0.3690    0.7862
            3   O2a O     1.0172   -0.3483
            4   C1y C     1.6793    0.7862
            5   C1y C     0.3690    1.5448
            6   O2a O    -0.2793    0.4138
            7   C1y C     0.2690   -0.9655
            8   C1y C     1.6793    1.5448
            9   O1a O     2.3276    0.4103
            10  O2x O     1.0207    1.9172
            11  C1b C    -0.2793    1.9172
            12  S4a S    -1.0345    0.4138
            13  C1y C     0.2690   -1.7241
            14  O2x O    -0.3897   -0.5897
            15  O1a O     2.3276    1.9207
            16  O1a O    -0.2724    2.7759
            17  O1d O    -1.0345    1.1655
            18  O3c O    -1.7828    0.4138
            19  O3c O    -1.0379   -0.3345
            20  C1y C    -0.3897   -2.1069
            21  O1a O     0.9207   -2.0966
            22  C1y C    -1.0379   -0.9655
            23  C1y C    -1.0379   -1.7241
            24  O2x O    -1.0655   -2.6448
            25  C1x C    -1.6379   -0.6345
            26  O1a O    -1.9931   -2.2862
BOND        28
            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 #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 #Down
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   12  19 2
            19   13  20 1
            20   13  21 1 #Down
            21   14  22 1
            22   20  23 1
            23   20  24 1 #Up
            24   22  25 1 #Up
            25   23  26 1 #Up
            26    8  10 1
            27   22  23 1
            28   24  25 1


entry: C04840
name: --- - 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate
formula: C29H48O3
kcf:
ATOM        32
            1   C1z C     2.3477  -12.4846
            2   C1y C     3.0397  -12.0776
            3   C1y C     2.3477  -13.2849
            4   C1x C     1.6516  -12.0879
            5   C1a C     2.2987  -11.6954
            6   C2y C     3.7392  -12.4777
            7   C1x C     3.0328  -11.2669
            8   C1z C     1.6516  -13.6844
            9   C1x C     3.0431  -13.6809
            10  C1x C     0.9699  -12.4846
            11  C1y C     4.4380  -12.0707
            12  C2x C     3.7254  -13.3091
            13  C1x C     3.7358  -10.8641
            14  C1y C     0.9699  -13.2849
            15  C6a C     1.0845  -14.2411
            16  C1a C     2.1111  -14.6516
            17  C1z C     4.4380  -11.2600
            18  C1x C     5.8365  -12.0741
            19  O1a O     0.2807  -13.6706
            20  O6a O     0.2987  -14.2445
            21  O6a O     1.4888  -14.9268
            22  C1y C     5.1445  -10.8565
            23  C1a C     4.4139  -10.3970
            24  C1x C     5.8400  -11.2635
            25  C1c C     5.1445  -10.0672
            26  C1b C     5.8296   -9.6740
            27  C1a C     4.2884   -9.7326
            28  C1b C     6.5112  -10.0707
            29  C1b C     7.2004   -9.6775
            30  C1c C     7.8820  -10.0776
            31  C1a C     8.5712   -9.6844
            32  C1a C     7.8786  -10.8676
BOND        35
            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 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    8  15 1 #Down
            15    8  16 1 #Up
            16   11  17 1
            17   11  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   15  21 2
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1
            24   22  25 1
            25   25  26 1
            26   25  27 1 #Down
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32    9  12 1
            33   10  14 1
            34   13  17 1
            35   22  24 1


entry: C04843
formula: C20H34O5
name:
--- 
- (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate
- (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid
- Trioxilin A3

kcf:
ATOM        25
            1   C2b C    13.7237  -18.2441
            2   C1c C    13.7237  -19.6407
            3   C2b C    14.9337  -17.5425
            4   C1c C    14.9337  -20.3421
            5   O1a O    12.5137  -20.3421
            6   C1c C    14.9337  -16.1395
            7   C1b C    14.9337  -21.7387
            8   O1a O    16.1500  -19.6407
            9   C1b C    16.1500  -15.4445
            10  O1a O    13.7237  -15.4445
            11  C2b C    16.1500  -22.4403
            12  C2b C    16.1500  -14.0415
            13  C2b C    17.3600  -21.7387
            14  C2b C    17.3600  -13.3399
            15  C1b C    17.3600  -20.3421
            16  C1b C    18.5700  -14.0415
            17  C1b C    18.5700  -19.6407
            18  C1b C    19.7863  -13.3399
            19  C1b C    18.5700  -18.2441
            20  C1b C    20.9963  -14.0415
            21  C1b C    19.7863  -17.5425
            22  C6a C    22.2063  -13.3399
            23  C1a C    19.7863  -16.1395
            24  O6a O    23.4226  -14.0350
            25  O6a O    22.1998  -11.9370
BOND        24
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 2
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2


entry: C04844
name: --- - 3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate
formula: C19H24O6
kcf:
ATOM        25
            1   C1y C     5.4528   -6.8748
            2   C1z C     5.4493   -6.0783
            3   C1y C     4.7737   -7.2701
            4   C1x C     6.8363   -6.8748
            5   C5x C     6.1359   -5.6760
            6   C1x C     4.7626   -5.6863
            7   C1a C     5.4407   -5.2644
            8   C5x C     4.0760   -6.8817
            9   C1b C     4.7772   -8.0651
            10  C1x C     6.8294   -6.0714
            11  O5x O     6.1324   -4.8527
            12  C1x C     4.0725   -6.0860
            13  O5x O     3.3891   -7.3161
            14  C1b C     4.0905   -8.4688
            15  C5a C     4.0836   -9.2603
            16  C2c C     3.3962   -9.6557
            17  C2b C     3.4031  -10.4549
            18  O5a O     4.7927   -9.6706
            19  C1a C     2.6835   -9.2515
            20  C2b C     4.1211  -10.8613
            21  C2c C     4.1282  -11.6821
            22  O1a O     3.4173  -12.0965
            23  C6a C     4.8420  -12.0843
            24  O6a O     4.8491  -12.9051
            25  O6a O     5.5487  -11.6698
BOND        26
            1     3   9 1
            2     4  10 1
            3     5  11 2
            4     6  12 1
            5     8  13 2
            6     9  14 1
            7    14  15 1
            8    15  16 1
            9    16  17 2
            10    5  10 1
            11    8  12 1
            12   15  18 2
            13    1   2 1
            14   16  19 1
            15    1   3 1
            16   17  20 1
            17    1   4 1
            18   20  21 2
            19    2   5 1
            20   21  22 1
            21    2   6 1
            22   21  23 1
            23    2   7 1 #Up
            24   23  24 1
            25    3   8 1
            26   23  25 2


entry: C04845
formula: C39H69N2O18R
name:
--- 
- N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D- glucosylceramide
- Ceramidetrisaccharide
- Ceramidetrihexoside
- N-Acetyl-D-glucosaminyl-1,3-beta-D-galactocyl-1,4-beta-glucosyl- 1,1'-beta-ceramide
- GlcNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer
- GlcNAc-beta1->3LacCer
- N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D- glucosylceramide

kcf:
ATOM        60
            1   C1c C    12.7239  -12.7046
            2   C1c C    13.4510  -13.1081
            3   N1b N    12.7170  -11.8767
            4   C1b C    12.0105  -13.1254
            5   C2b C    14.1637  -12.6908
            6   O1a O    13.4579  -13.9395
            7   C5a C    13.4228  -11.4559
            8   O2a O    11.2902  -12.7184
            9   C2b C    14.8840  -13.0943
            10  O5a O    13.4159  -10.6314
            11  R   R    14.1430  -11.8629
            12  C1b C    15.6008  -12.6770
            13  C1b C    16.3203  -13.0806
            14  C1b C    17.0371  -12.6632
            15  C1b C    17.7574  -13.0668
            16  C1b C    18.4734  -12.6494
            17  C1b C    19.1937  -13.0488
            18  C1b C    19.9105  -12.6280
            19  C1b C    20.6342  -13.0350
            20  C1b C    21.3469  -12.6142
            21  C1b C    22.0706  -13.0212
            22  C1b C    22.7840  -12.6004
            23  C1b C    23.5069  -13.0074
            24  C1a C    24.2203  -12.5866
            25  C1y C     6.3533  -17.2109
            26  C1y C     6.3533  -18.0314
            27  O2a O     7.0534  -16.7983
            28  O2x O     5.6428  -16.7983
            29  C1y C     5.6428  -18.4467
            30  N1b N     7.0824  -18.5448
            31  C1y C     7.0569  -15.9889
            32  C1y C     4.9350  -17.2109
            33  C1y C     4.9350  -18.0314
            34  O1a O     5.6352  -19.2595
            35  C5a C     8.0930  -18.1516
            36  C1y C     7.7715  -15.5736
            37  C1y C     6.3533  -15.5736
            38  C1b C     4.2315  -16.7983
            39  O1a O     4.2315  -18.4357
            40  C1a C     8.7965  -18.5559
            41  O5a O     8.0853  -17.3346
            42  C1y C     7.7715  -14.7531
            43  O1a O     8.5007  -16.0878
            44  C1y C     6.3533  -14.7531
            45  O1a O     5.6462  -15.9745
            46  O1a O     4.2315  -15.9889
            47  O2a O     8.4759  -14.3371
            48  O2x O     7.0569  -14.3447
            49  C1b C     5.6497  -14.3447
            50  C1y C     9.1794  -13.9404
            51  O1a O     5.6497  -13.5277
            52  C1y C     9.1794  -13.1234
            53  C1y C     9.8796  -14.3371
            54  O2x O     9.8796  -12.7184
            55  C1b C     8.4793  -12.7184
            56  C1y C    10.5901  -13.9404
            57  O1a O     9.8831  -15.1574
            58  C1y C    10.5901  -13.1234
            59  O1a O     7.8594  -13.2402
            60  O1a O    11.2902  -14.3371
BOND        62
            1    12  13 1
            2    13  14 1
            3    14  15 1
            4    15  16 1
            5    16  17 1
            6    17  18 1
            7    18  19 1
            8    19  20 1
            9    20  21 1
            10   21  22 1
            11   22  23 1
            12   23  24 1
            13    1   2 1
            14    1   3 1 #Down
            15    1   4 1
            16    2   5 1
            17    2   6 1 #Up
            18    3   7 1
            19    4   8 1
            20    5   9 2
            21    7  10 2
            22    7  11 1
            23    9  12 1
            24   25  26 1
            25   25  27 1 #Up
            26   25  28 1
            27   26  29 1
            28   26  30 1 #Down
            29   31  27 1 #Up
            30   28  32 1
            31   29  33 1
            32   29  34 1 #Up
            33   30  35 1
            34   31  36 1
            35   31  37 1
            36   32  38 1 #Up
            37   33  39 1 #Down
            38   35  40 1
            39   35  41 2
            40   36  42 1
            41   36  43 1 #Down
            42   37  44 1
            43   37  45 1 #Up
            44   38  46 1
            45   42  47 1 #Up
            46   42  48 1
            47   44  49 1 #Up
            48   50  47 1 #Down
            49   49  51 1
            50   50  52 1
            51   50  53 1
            52   52  54 1
            53   52  55 1 #Up
            54   53  56 1
            55   53  57 1 #Up
            56   54  58 1
            57   55  59 1
            58   56  60 1 #Down
            59   58   8 1 #Up
            60   32  33 1
            61   44  48 1
            62   56  58 1


entry: C04846
name: --- - UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine
formula: C40H65N9O26P2
kcf:
ATOM        77
            1   C1y C     0.8345    0.6034
            2   C1y C     0.8345    0.0034
            3   O2x O     0.3138    0.8966
            4   O2b O     1.3448    0.9000
            5   C1y C     0.3138   -0.3000
            6   N1b N     1.3448   -0.2897
            7   C1y C    -0.2000    0.6034
            8   P1b P     1.9379    0.8966
            9   C1y C    -0.2000    0.0034
            10  O2a O     0.3138   -0.8897
            11  C5a C     1.3345   -0.9000
            12  C1b C    -0.7103    0.8966
            13  O2c O     2.5310    0.8966
            14  O1c O     1.9379    1.4897
            15  O3b O     1.9379    0.3069
            16  O1a O    -0.7138   -0.2897
            17  C1c C    -0.2000   -1.1828
            18  C1a C     1.8586   -1.1759
            19  O5a O     0.8345   -1.1793
            20  O1a O    -0.7103    1.4897
            21  P1b P     3.1207    0.8966
            22  C5a C    -0.1897   -1.7414
            23  C1a C    -0.7138   -0.8862
            24  O2b O     3.7138    0.8966
            25  O1c O     3.1207    1.4897
            26  O3b O     3.1207    0.3069
            27  N1b N    -0.8897   -2.1586
            28  O5a O     0.3103   -2.1000
            29  C1b C     3.8414    0.3172
            30  C1c C    -1.3724   -2.4828
            31  C1y C     4.4034    0.1379
            32  C5a C    -1.8552   -2.1276
            33  C1a C    -1.3655   -3.0828
            34  O2x O     4.8759    0.4793
            35  C1y C     4.5966   -0.4276
            36  N1b N    -1.8448   -1.5379
            37  O5a O    -2.3414   -2.4621
            38  C1y C     5.3621    0.1276
            39  C1y C     5.1862   -0.4276
            40  O1a O     4.2483   -0.9069
            41  C1c C    -2.4172   -1.3414
            42  N4y N     5.8241    1.0897
            43  O1a O     5.5345   -0.9034
            44  C5a C    -2.4069   -0.7586
            45  C1b C    -2.9000   -1.6793
            46  C8y C     5.3138    1.3931
            47  C8x C     6.3448    1.3931
            48  N1b N    -3.3069   -0.5069
            49  O5a O    -1.9172   -0.4276
            50  C1b C    -2.9103   -2.2690
            51  N4x N     5.3138    1.9931
            52  O5x O     4.8000    1.1000
            53  C8x C     6.3448    1.9931
            54  C1c C    -3.7966   -0.1345
            55  C6a C    -3.4690   -2.4517
            56  C8y C     5.8276    2.2897
            57  C5a C    -3.5966    0.4172
            58  C1b C    -4.3621   -0.3000
            59  O6a O    -3.5828   -3.0241
            60  O6a O    -3.9207   -2.0621
            61  O5x O     5.8241    2.8793
            62  N1b N    -4.0448    0.7862
            63  O5a O    -3.0276    0.5759
            64  C1b C    -4.5621   -0.8586
            65  C1c C    -4.5207    1.1207
            66  C1b C    -5.1517   -0.8621
            67  C5a C    -4.3621    1.6965
            68  C1a C    -5.0793    0.9000
            69  C1b C    -5.3448   -1.4103
            70  N1b N    -3.6897    1.7103
            71  O5a O    -4.8517    2.0310
            72  N1a N    -5.9310   -1.4172
            73  C1c C    -2.8345    2.1241
            74  C6a C    -2.3448    1.7793
            75  C1a C    -2.8483    2.7241
            76  O6a O    -2.3414    1.1897
            77  O6a O    -1.8690    2.1207
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 #Up
            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 #Down
            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 #Up
            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   57  63 2
            63   58  64 1
            64   65  62 1 #Down
            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 #Down
            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  56 1


entry: C04847
name: --- - alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine
formula: C20H35NO16
kcf:
ATOM        37
            1   C1y C     1.2655    1.2655
            2   C1y C     1.2655    2.0241
            3   O2a O     0.6103    0.8931
            4   C1y C     1.9138    0.8828
            5   O2x O     1.9138    2.4000
            6   C1b C     0.6138    2.4000
            7   C1y C    -0.0379    0.5172
            8   C1y C     2.5724    1.2655
            9   O1a O     1.9103    0.1310
            10  C1y C     2.5724    2.0241
            11  O1a O     0.6138    3.1483
            12  C1y C    -0.0379   -0.2414
            13  O2x O    -0.6966    0.8897
            14  N1b N     3.2345    0.7000
            15  O1a O     3.2207    2.4000
            16  C1y C    -0.6966   -0.6276
            17  O1a O     0.6138   -0.6172
            18  C1y C    -1.3448    0.5172
            19  C5a C     4.1621    1.1862
            20  O2a O    -0.6966   -1.3759
            21  C1y C    -1.3448   -0.2414
            22  C1b C    -1.9931    0.8897
            23  C1a C     4.8103    0.8103
            24  O5a O     4.1586    1.9345
            25  C1y C    -1.3448   -1.7517
            26  O1a O    -1.9966   -0.6138
            27  O1a O    -1.9931    1.6414
            28  O2x O    -2.0035   -1.3759
            29  C1y C    -1.3448   -2.5103
            30  C1y C    -2.6517   -1.7517
            31  C1y C    -2.0035   -2.8931
            32  O1a O    -0.6966   -2.8828
            33  C1y C    -2.6517   -2.5103
            34  C1b C    -3.3034   -1.3759
            35  O1a O    -2.0069   -3.6414
            36  O1a O    -3.3034   -2.8828
            37  O1a O    -3.3034   -0.6276
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 #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   16  20 1 #Up
            20   16  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   25  20 1 #Down
            25   21  26 1 #Up
            26   22  27 1
            27   25  28 1
            28   25  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1
            33   30  34 1 #Up
            34   31  35 1 #Up
            35   33  36 1 #Up
            36   34  37 1
            37    8  10 1
            38   18  21 1
            39   31  33 1


entry: C04848
formula: C29H55O13P
name:
--- 
- Variant-surface-glycoprotein 1,2-didecanoyl-sn-phosphatidylinositol
- 1,2-Didecanoyl-sn-phosphatidylinositol
- 1,2-Didecanoyl-sn-glycero-3-phosphoinositol

kcf:
ATOM        43
            1   C1y C    30.5677  -25.5782
            2   C1y C    31.7625  -24.8854
            3   C1y C    30.5677  -26.9765
            4   O2b O    29.3790  -24.8918
            5   C1y C    32.9767  -25.5782
            6   O1a O    31.7625  -23.4998
            7   C1y C    31.7625  -27.6821
            8   O1a O    29.3663  -27.6630
            9   P1b P    28.1905  -24.1989
            10  C1y C    32.9767  -26.9765
            11  O1a O    34.1715  -24.8791
            12  O1a O    31.7625  -29.0612
            13  O2b O    26.9955  -23.5125
            14  O1c O    27.3514  -25.7307
            15  O3b O    29.1186  -22.8006
            16  O1a O    34.1779  -27.6630
            17  C1b C    26.9955  -22.1269
            18  C1c C    25.7943  -21.4340
            19  C1b C    25.7943  -20.0547
            20  O7a O    24.5930  -22.1332
            21  O7a O    26.9955  -19.3620
            22  C7a C    23.3918  -21.4468
            23  C7a C    26.9955  -17.9827
            24  C1b C    22.2031  -22.1459
            25  O7a O    23.3853  -20.0675
            26  C1b C    28.1905  -17.2899
            27  O7a O    25.7943  -17.2899
            28  C1b C    22.2158  -23.5315
            29  C1b C    29.3917  -17.9827
            30  C1b C    21.0210  -24.2306
            31  C1b C    30.5867  -17.2899
            32  C1b C    21.0337  -25.6164
            33  C1b C    31.7817  -17.9827
            34  C1b C    19.8323  -26.3155
            35  C1b C    32.9830  -17.2899
            36  C1b C    18.6375  -25.6164
            37  C1b C    34.1779  -17.9827
            38  C1b C    18.6500  -24.2306
            39  C1b C    35.3729  -17.2899
            40  C1b C    17.4615  -23.5315
            41  C1b C    36.5742  -17.9827
            42  C1a C    17.4742  -22.1459
            43  C1a C    37.7691  -17.2899
BOND        43
            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 1
            24   22  25 2
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 1
            42   41  43 1
            43    7  10 1


entry: C04849
formula: C20H32O4
name:
--- 
- (5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid
- (5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14- trienoate
- Hepoxilin A3

kcf:
ATOM        24
            1   C1y C    -0.5103    1.5759
            2   C1y C    -1.2276    1.9931
            3   O2x O    -1.2310    1.1690
            4   C2b C    -0.5069    0.7414
            5   C1b C    -1.2310    2.8172
            6   C2b C     0.2069    0.3241
            7   C2b C    -1.9448    3.2310
            8   C1c C     0.2069   -0.5034
            9   C2b C    -2.6621    2.8172
            10  C1b C     0.9310   -0.9172
            11  O1a O    -0.5069   -0.9138
            12  C1b C    -2.6621    1.9862
            13  C2b C     0.9310   -1.7448
            14  C1b C    -3.3862    1.5724
            15  C2b C     1.6448   -2.1621
            16  C1b C    -3.3862    0.7414
            17  C1b C     2.3655   -1.7448
            18  C1b C    -4.1000    0.3241
            19  C1b C     3.0862   -2.1621
            20  C1a C    -4.1000   -0.5034
            21  C1b C     3.8034   -1.7448
            22  C6a C     4.5207   -2.1621
            23  O6a O     4.5207   -2.9931
            24  O6a O     5.2345   -1.7448
BOND        24
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    2   3 1


entry: C04850
name: --- - 1,3-beta-D-Galactosyl-(alpha-1,4-L-fucosyl)-N-acetyl-D-glucosaminyl- R
formula: C20H34NO15R
kcf:
ATOM        37
            1   C1y C     1.1483    1.2138
            2   C1y C     1.1483    1.9724
            3   C1y C     1.7966    0.8310
            4   O2a O     0.4966    0.8414
            5   O2x O     1.7966    2.3448
            6   C1b C     0.4966    2.3448
            7   C1y C     2.4552    1.2138
            8   O1a O     1.7931    0.0793
            9   C1y C    -0.1552    0.4621
            10  C1y C     2.4552    1.9724
            11  O1a O     0.4966    3.0966
            12  N1b N     3.1034    0.8379
            13  C1y C    -0.1552   -0.2966
            14  O2x O    -0.8103    0.8379
            15  O2a O     3.1034    2.3483
            16  C5a C     3.7517    1.2138
            17  C1y C    -0.8103   -0.6793
            18  O1a O     0.4966   -0.6690
            19  C1y C    -1.4621    0.4621
            20  R   R     3.1000    3.0966
            21  C1a C     4.4034    0.8379
            22  O5a O     3.7483    1.9655
            23  O2a O    -0.8138   -1.4276
            24  C1y C    -1.4621   -0.2966
            25  C1a C    -2.1103    0.8379
            26  C1y C    -1.4621   -1.8035
            27  O1a O    -2.1138   -0.6690
            28  O2x O    -2.1207   -1.4276
            29  C1y C    -1.4621   -2.5621
            30  C1y C    -2.7690   -1.8035
            31  C1y C    -2.1207   -2.9448
            32  O1a O    -0.8103   -2.9345
            33  C1y C    -2.7690   -2.5621
            34  C1b C    -3.4207   -1.4276
            35  O1a O    -2.1207   -3.6966
            36  O1a O    -3.4207   -2.9345
            37  O1a O    -3.4207   -0.6793
BOND        39
            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   13  18 1 #Up
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1 #Down
            23   17  24 1
            24   19  25 1 #Down
            25   26  23 1 #Up
            26   24  27 1 #Down
            27   26  28 1
            28   26  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1
            33   30  34 1 #Up
            34   31  35 1 #Up
            35   33  36 1 #Up
            36   34  37 1
            37    7  10 1
            38   19  24 1
            39   31  33 1


entry: C04851
formula: C86H143N7O21P2
name:
--- 
- MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho- undecaprenol
- Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L- lysyl-D-alanyl-D-alanine

kcf:
ATOM        116
            1   C1y C     5.2862   -5.6484
            2   C1y C     5.2862   -4.8462
            3   C1y C     4.5913   -6.0626
            4   N1b N     6.0738   -6.3766
            5   O2x O     4.5913   -4.4542
            6   O2b O     5.9853   -4.4542
            7   C1y C     3.8962   -5.6484
            8   O2a O     4.5878   -6.8648
            9   C5a C     6.0738   -7.1788
            10  C1y C     3.8962   -4.8462
            11  P1b P     6.7875   -4.4542
            12  O1a O     3.2089   -6.0592
            13  C1c C     3.8962   -7.2603
            14  C1a C     6.7689   -7.5784
            15  O5a O     5.3823   -7.5861
            16  C1b C     3.2089   -4.4542
            17  O2c O     7.5862   -4.4542
            18  O1c O     6.7875   -3.6520
            19  O3b O     6.7875   -5.2418
            20  C5a C     3.8928   -8.0667
            21  C1a C     3.2089   -6.8613
            22  O1a O     2.4911   -4.8531
            23  P1b P     8.3884   -4.4542
            24  N1b N     3.0014   -8.8723
            25  O5a O     4.5878   -8.4656
            26  O2b O     9.2288   -4.4458
            27  O1c O     8.3884   -3.6520
            28  O3b O     8.3849   -5.2418
            29  C1c C     3.0014   -9.7637
            30  C5a C     2.2359  -10.0299
            31  C1a C     3.6708  -10.2221
            32  N1b N     1.5818   -9.3349
            33  O5a O     2.2359  -10.8251
            34  C1c C     1.2712   -8.4954
            35  C1b C     0.4947   -8.3066
            36  C6a C     1.8736   -7.9850
            37  C1b C    -0.1118   -8.8280
            38  O6a O     2.6501   -8.1884
            39  O6a O     1.6004   -7.2492
            40  C5a C    -0.7957   -8.4180
            41  N1b N    -1.5135   -9.0168
            42  O5a O    -0.7991   -7.6116
            43  C1c C    -1.5059  -10.0486
            44  C5a C    -0.7514  -10.3224
            45  C1b C    -2.1566  -10.4953
            46  N1b N    -0.7514  -11.1059
            47  O5a O    -0.0931   -9.8487
            48  C1b C    -2.9154  -10.2297
            49  C1c C    -0.7439  -11.8859
            50  C1b C    -3.4126  -10.8397
            51  C5a C     0.0286  -12.1522
            52  C1a C    -1.4174  -12.3444
            53  C1b C    -4.1568  -10.5734
            54  N1b N     0.0286  -12.9432
            55  O5a O     0.6759  -11.6902
            56  N1a N    -4.6665  -11.1875
            57  C1c C     0.0286  -13.7309
            58  C6a C     0.8017  -13.9936
            59  C1a C    -0.6408  -14.1859
            60  O6a O     1.4525  -13.5276
            61  O6a O     0.8017  -14.7958
            62  C1b C     9.8829   -4.1123
            63  C2b C    40.5284   -4.4970
            64  C2c C    41.2762   -4.1053
            65  C1b C    39.7764   -4.1053
            66  C1a C    42.0240   -4.4970
            67  C1a C    41.2762   -3.3178
            68  C2b C    37.5289   -4.4970
            69  C2c C    38.2767   -4.1053
            70  C1b C    36.7810   -4.1053
            71  C1b C    39.0203   -4.4970
            72  C1a C    38.2767   -3.3178
            73  C2b C    34.5292   -4.4970
            74  C2c C    35.2770   -4.1053
            75  C1b C    33.7815   -4.1053
            76  C1b C    36.0249   -4.4970
            77  C1a C    35.2770   -3.3178
            78  C2b C    31.5339   -4.4970
            79  C2c C    32.2859   -4.1053
            80  C1b C    30.7861   -4.1053
            81  C1b C    33.0337   -4.4970
            82  C1a C    32.2859   -3.3178
            83  C2b C    28.5344   -4.4970
            84  C2c C    29.2822   -4.1053
            85  C1b C    27.7865   -4.1053
            86  C1b C    30.0299   -4.4970
            87  C1a C    29.2822   -3.3178
            88  C2b C    25.5389   -4.4970
            89  C2c C    26.2867   -4.1053
            90  C1b C    24.7911   -4.1053
            91  C1b C    27.0387   -4.4970
            92  C1a C    26.2867   -3.3178
            93  C2b C    22.5394   -4.4970
            94  C2c C    23.2872   -4.1053
            95  C1b C    21.7874   -4.1053
            96  C1b C    24.0392   -4.4970
            97  C1a C    23.2872   -3.3178
            98  C2b C    19.5399   -4.4970
            99  C2c C    20.2918   -4.1053
            100 C1b C    18.7962   -4.1053
            101 C1b C    21.0396   -4.4970
            102 C1a C    20.2918   -3.3178
            103 C2b C    16.5445   -4.4970
            104 C2c C    17.2922   -4.1053
            105 C1b C    15.7925   -4.1053
            106 C1b C    18.0401   -4.4970
            107 C1a C    17.2922   -3.3178
            108 C2b C    13.5491   -4.4970
            109 C2c C    14.2969   -4.1053
            110 C1b C    12.8013   -4.1053
            111 C1b C    15.0447   -4.4970
            112 C1a C    14.2969   -3.3178
            113 C2b C    10.5942   -4.4955
            114 C2c C    11.3214   -4.1123
            115 C1b C    12.0443   -4.4955
            116 C1a C    11.3214   -3.3574
BOND        116
            1    53  56 1
            2    54  57 1
            3    57  58 1
            4    57  59 1 #Up
            5    58  60 1
            6    58  61 2
            7     7  10 1
            8     1   2 1
            9     1   3 1
            10    1   4 1 #Down
            11    2   5 1
            12    2   6 1
            13    3   7 1
            14    3   8 1 #Up
            15    4   9 1
            16    5  10 1
            17    6  11 1
            18    7  12 1 #Down
            19    8  13 1
            20    9  14 1
            21    9  15 2
            22   10  16 1 #Up
            23   11  17 1
            24   11  18 1
            25   11  19 2
            26   13  20 1
            27   13  21 1
            28   16  22 1
            29   17  23 1
            30   20  24 1
            31   20  25 2
            32   23  26 1
            33   23  27 1
            34   23  28 2
            35   29  24 1 #Up
            36   29  30 1
            37   29  31 1
            38   30  32 1
            39   30  33 2
            40   34  32 1 #Down
            41   34  35 1
            42   34  36 1
            43   35  37 1
            44   36  38 1
            45   36  39 2
            46   37  40 1
            47   40  41 1
            48   40  42 2
            49   43  41 1 #Down
            50   43  44 1
            51   43  45 1
            52   44  46 1
            53   44  47 2
            54   45  48 1
            55   49  46 1 #Up
            56   48  50 1
            57   49  51 1
            58   49  52 1
            59   50  53 1
            60   51  54 1
            61   51  55 2
            62   98  99 2
            63   79  81 1
            64   98 100 1
            65   69  72 1
            66   99 101 1
            67   79  82 1
            68   99 102 1
            69  101  95 1
            70   81  75 1
            71   71  65 1
            72  103 104 2
            73   64  67 1
            74  103 105 1
            75   83  84 2
            76  104 106 1
            77  104 107 1
            78  106 100 1
            79   83  85 1
            80   73  74 2
            81  108 109 2
            82   84  86 1
            83  108 110 1
            84   63  65 1
            85  109 111 1
            86   84  87 1
            87  109 112 1
            88  111 105 1
            89   86  80 1
            90   73  75 1
            91   68  69 2
            92   88  89 2
            93   62 113 1
            94  113 114 2
            95  114 115 1
            96  114 116 1
            97  115 110 1
            98   74  76 1
            99   88  90 1
            100  26  62 1
            101  89  91 1
            102  74  77 1
            103  89  92 1
            104  91  85 1
            105  76  70 1
            106  68  70 1
            107  93  94 2
            108  64  66 1
            109  93  95 1
            110  78  79 2
            111  94  96 1
            112  69  71 1
            113  94  97 1
            114  96  90 1
            115  78  80 1
            116  63  64 2


entry: C04853
formula: C20H32O5
name:
--- 
- 20-OH-Leukotriene B4
- 20-OH-LTB4
- 20-Hydroxy-leukotriene B4
- (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyeicosa-6,8,10,14- tetraenoate
- (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14- tetraenoate

kcf:
ATOM        25
            1   C2b C     4.8512  -12.1961
            2   C2b C     4.0320  -12.1996
            3   C1c C     5.5585  -11.7835
            4   C2b C     3.2971  -11.7870
            5   C1b C     6.2720  -12.1892
            6   O1a O     5.5551  -10.9643
            7   C2b C     2.5760  -12.2176
            8   C1b C     6.9793  -11.7766
            9   C2b C     1.8514  -11.8008
            10  C1b C     7.6935  -12.1789
            11  C2b C     1.1303  -12.2210
            12  C6a C     8.4001  -11.7621
            13  C1c C     0.4134  -11.8152
            14  O6a O     9.1143  -12.1720
            15  O6a O     8.3932  -10.9436
            16  C1b C    -0.2974  -12.2210
            17  O1a O     0.4134  -10.9927
            18  C2b C    -0.2974  -13.0504
            19  C2b C     0.4134  -13.4707
            20  C1b C     1.1303  -13.0504
            21  C1b C     1.8548  -13.4707
            22  C1b C     2.5794  -13.0539
            23  C1b C     3.3143  -13.4707
            24  C1b C     4.0424  -13.0470
            25  O1a O     4.7667  -13.4667
BOND        24
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 1 #Up
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1


entry: C04855
formula: C20H34NO16R
name:
--- 
- alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R
- alpha-D-Galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N- acetylglucosaminyl-R

kcf:
ATOM        38
            1   C1y C     1.2000    1.3241
            2   C1y C     1.2000    2.0828
            3   O2a O     0.5483    0.9517
            4   C1y C     1.8483    0.9414
            5   O2x O     1.8483    2.4552
            6   C1b C     0.5483    2.4552
            7   C1y C    -0.1034    0.5724
            8   C1y C     2.5069    1.3241
            9   O1a O     1.8448    0.1897
            10  C1y C     2.5069    2.0828
            11  O1a O     0.5483    3.2069
            12  C1y C    -0.1034   -0.1862
            13  O2x O    -0.7586    0.9483
            14  N1b N     3.6759    0.9103
            15  O2a O     3.1552    2.4586
            16  C1y C    -0.7586   -0.5690
            17  O1a O     0.5483   -0.5586
            18  C1y C    -1.4103    0.5724
            19  C5a C     3.6793    0.1621
            20  R   R     3.8034    2.0862
            21  O2a O    -0.7621   -1.3172
            22  C1y C    -1.4103   -0.1862
            23  C1b C    -2.0586    0.9483
            24  C1a C     3.0276   -0.2138
            25  O5a O     4.3310   -0.2103
            26  C1y C    -1.4103   -1.6931
            27  O1a O    -2.0621   -0.5586
            28  O1a O    -2.0586    1.6965
            29  O2x O    -2.0690   -1.3172
            30  C1y C    -1.4103   -2.4517
            31  C1y C    -2.7172   -1.6931
            32  C1y C    -2.0690   -2.8345
            33  O1a O    -0.7621   -2.8241
            34  C1y C    -2.7172   -2.4517
            35  C1b C    -3.3690   -1.3172
            36  O1a O    -2.0724   -3.5862
            37  O1a O    -3.3690   -2.8241
            38  O1a O    -3.3690   -0.5690
BOND        40
            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 #Up
            21   16  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   19  25 2
            25   26  21 1 #Down
            26   22  27 1 #Up
            27   23  28 1
            28   26  29 1
            29   26  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Down
            33   31  34 1
            34   31  35 1 #Up
            35   32  36 1 #Up
            36   34  37 1 #Up
            37   35  38 1
            38    8  10 1
            39   18  22 1
            40   32  34 1


entry: C04856
name: --- - (6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
formula: C21H32N7O15P2
kcf:
ATOM        45
            1   N4y N     4.7586    0.5207
            2   C8y C     3.9759    0.7966
            3   C1y C     4.5690   -0.7724
            4   C8x C     5.2690    1.1793
            5   C8y C     3.9966    1.6276
            6   N5x N     3.2483    0.3931
            7   O2x O     3.9414   -0.3207
            8   C1y C     4.3379   -1.4828
            9   N5x N     4.7966    1.8690
            10  C8y C     3.2828    2.0586
            11  C8x C     2.5345    0.8241
            12  C1y C     3.3276   -0.7586
            13  C1y C     3.5724   -1.4828
            14  O1a O     4.6345   -2.0931
            15  N5x N     2.5517    1.6621
            16  N1a N     3.3000    2.8931
            17  C1b C     2.6138   -0.5379
            18  O1a O     3.1379   -2.1000
            19  O2b O     2.0069   -0.5103
            20  P1b P     1.1862   -0.5069
            21  O2c O     0.1621   -0.5103
            22  O1c O     1.1862   -1.3897
            23  O3b O     1.1897    0.3414
            24  P1b P    -0.7862   -0.5069
            25  O2b O    -1.6000   -0.5103
            26  O1c O    -0.7793   -1.3552
            27  O3b O    -0.7862    0.3414
            28  C1b C    -2.4793   -0.4931
            29  C1y C    -2.9586   -0.8724
            30  O2x O    -3.5897   -0.4552
            31  C1y C    -3.1586   -1.6483
            32  C1y C    -4.1966   -0.9310
            33  C1y C    -3.9448   -1.6621
            34  O1a O    -2.6897   -2.3034
            35  N2y N    -4.5828    0.0586 #+
            36  O1a O    -4.3759   -2.3034
            37  C2x C    -3.8621    0.4759
            38  C1y C    -5.3069    0.4759
            39  C2y C    -3.8621    1.3103
            40  C1x C    -5.3069    1.3103
            41  O1a O    -6.0241    0.0586
            42  C1x C    -4.5828    1.7241
            43  C5a C    -3.1414    1.7241
            44  N1a N    -3.1414    2.5586
            45  O5a O    -2.4207    1.3069
BOND        49
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   29  28 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1 #Up
            36   35  37 1
            37   35  38 1
            38   37  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   39  42 1
            42   39  43 1
            43   43  44 1
            44   43  45 2
            45    5   9 1
            46   11  15 1
            47   12  13 1
            48   32  33 1
            49   40  42 1


entry: C04857
name: --- - 2,3-Di-O-acyl-1-O-(6-O-alpha-D-galactosyl-beta-D-galactosyl)-D- glycerol
formula: C17H26O15R2
kcf:
ATOM        34
            1   C1y C     2.4483    1.2414
            2   C1y C     2.4483    2.0759
            3   O2a O     1.7310    0.8310
            4   C1y C     3.1655    0.8172
            5   O2x O     3.1655    2.4897
            6   C1b C     1.7345    2.4897
            7   C1y C     1.0207    0.4138
            8   C1y C     3.8862    1.2414
            9   O1a O     3.1621   -0.0069
            10  C1y C     3.8862    2.0759
            11  O1a O     1.7345    3.3138
            12  O2x O     0.2931    0.8276
            13  C1y C     1.0207   -0.4172
            14  O1a O     4.5310    0.8414
            15  O1a O     4.5759    2.4448
            16  C1y C    -0.4207    0.4138
            17  C1y C     0.2931   -0.8379
            18  O1a O     1.7828   -0.7621
            19  C1y C    -0.4207   -0.4172
            20  C1b C    -1.1345    0.8276
            21  O1a O     0.3138   -1.7828
            22  O1a O    -1.1345   -0.8276
            23  O2a O    -1.8621    0.4138
            24  C1b C    -1.8621   -0.4103
            25  C1c C    -2.5793   -0.8241
            26  C1b C    -2.5793   -1.6483
            27  O7a O    -3.2931   -0.4103
            28  O7a O    -3.2931   -2.0586
            29  C7a C    -4.0069   -0.8241
            30  C7a C    -3.2931   -2.8862
            31  O7a O    -4.7241   -0.4069
            32  R   R    -4.0069   -1.6483
            33  O7a O    -4.0103   -3.2966
            34  R   R    -2.5793   -3.2966
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   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27   26  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  19 1


entry: C04858
formula: C26H28O14
name:
--- 
- Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]
- 7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'- trihydroxyflavone
- Apiin
- 7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5- hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one
- Apioside

kcf:
ATOM        40
            1   C8y C    -0.0500  -38.8417
            2   C8x C    -0.0500  -39.6667
            3   C8y C     0.6662  -40.0792
            4   C8x C     0.6662  -38.4292
            5   C8y C     1.3782  -38.8417
            6   C8y C     1.3747  -39.6667
            7   C8y C     2.0874  -40.0822
            8   C8x C     2.8036  -39.6728
            9   C8y C     2.8071  -38.8478
            10  O2x O     2.0944  -38.4322
            11  C8y C     3.5233  -38.4383
            12  C8x C     4.2339  -38.8558
            13  C8x C     4.9501  -38.4464
            14  C8y C     4.9536  -37.6214
            15  C8x C     4.2409  -37.2058
            16  C8x C     3.5247  -37.6153
            17  O5x O     2.0839  -40.9072
            18  O1a O     0.6681  -40.9042
            19  O2a O    -0.7643  -38.4288
            20  O1a O     5.6698  -37.2119
            21  C1y C    -1.4789  -38.8409
            22  O2x O    -2.1898  -38.4297
            23  C1y C    -2.9045  -38.8419
            24  C1y C    -2.9049  -39.6669
            25  C1y C    -2.1907  -40.0797
            26  C1y C    -1.4760  -39.6676
            27  C1b C    -3.6188  -38.4290
            28  O1a O    -3.6196  -40.0790
            29  O1a O    -2.1911  -40.9047
            30  O2a O    -0.7609  -40.0790
            31  C1y C    -0.7375  -42.0083
            32  C1y C    -0.9917  -42.7959
            33  O2x O    -1.4042  -41.5250
            34  C1x C    -2.0734  -42.0117
            35  C1z C    -1.8167  -42.7959
            36  O1a O    -0.5061  -43.4628
            37  O1a O    -2.3009  -43.4638
            38  C1b C    -2.5375  -42.3833
            39  O1a O    -2.5406  -41.5583
            40  O1a O    -4.3334  -38.8411
BOND        44
            1     1  19 1
            2     8   9 2
            3    14  20 1
            4     9  10 1
            5    21  19 1 #Up
            6    10   5 1
            7     9  11 1
            8     1   2 2
            9     2   3 1
            10   21  22 1
            11   22  23 1
            12   23  24 1
            13   24  25 1
            14   25  26 1
            15   26  21 1
            16    3   6 2
            17   23  27 1 #Up
            18    5   4 2
            19   24  28 1 #Down
            20    4   1 1
            21   25  29 1 #Up
            22   11  12 2
            23   26  30 1 #Down
            24   12  13 1
            25   31  30 1 #Up
            26   13  14 2
            27   14  15 1
            28   15  16 2
            29   16  11 1
            30   32  31 1
            31   31  33 1
            32   33  34 1
            33   34  35 1
            34   35  32 1
            35    5   6 1
            36   32  36 1 #Down
            37    7  17 2
            38   35  37 1 #Down
            39    6   7 1
            40   35  38 1 #Up
            41    3  18 1
            42   38  39 1
            43    7   8 1
            44   27  40 1


entry: C04859
name: --- - (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside
formula: C33H52O9
kcf:
ATOM        42
            1   O2a O     8.4389   -8.2127
            2   C1y C     7.7217   -8.6161
            3   O2x O     7.0045   -8.2058
            4   C1y C     7.7217   -9.4437
            5   C1y C     6.2872   -8.6196
            6   C1y C     7.0045   -9.8575
            7   O1a O     8.4355   -9.8575
            8   C1y C     6.2872   -9.4471
            9   C1b C     5.5700   -8.2058
            10  O1a O     7.0079  -10.6851
            11  O1a O     5.5734   -9.8609
            12  O1a O     4.8527   -8.6127
            13  C1a C    14.7929   -2.8340
            14  C1z C    15.1980   -3.5333
            15  C1b C    15.5981   -2.8340
            16  O1a O    16.3073   -2.4204
            17  O2x O    14.4985   -3.9375
            18  C1z C    14.4985   -4.7416
            19  C1x C    15.8934   -4.7416
            20  C1x C    15.8934   -3.9375
            21  C1y C    13.1601   -4.7450
            22  O2x O    14.4992   -5.5242
            23  C1y C    13.1567   -5.5208
            24  C1a C    12.6106   -4.1920
            25  C1y C    13.8331   -5.9159
            26  C1z C    12.4837   -5.8987
            27  C1x C    13.8124   -6.6882
            28  C1y C    12.4734   -6.6709
            29  C1x C    11.8176   -5.5036
            30  C1a C    12.4803   -5.1230
            31  C1y C    11.8038   -7.0557
            32  C1x C    11.1412   -5.8884
            33  C1y C    11.1377   -6.6640
            34  C1x C    11.8038   -7.8315
            35  C1z C    10.4613   -7.0454
            36  C2x C    11.1274   -8.2162
            37  C2y C    10.4579   -7.8246
            38  C1x C     9.7883   -6.6606
            39  C1a C    10.4544   -6.2731
            40  C1x C     9.7883   -8.2127
            41  C1x C     9.1118   -7.0454
            42  C1y C     9.1118   -7.8246
BOND        48
            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   14  13 1 #Up
            14   14  15 1 #Down
            15   15  16 1
            16   18  17 1 #Down
            17   19  20 1
            18   20  14 1
            19   18  21 1
            20   18  22 1
            21   21  23 1
            22   21  24 1 #Down
            23   22  25 1
            24   23  26 1
            25   25  27 1
            26   26  28 1
            27   26  29 1
            28   26  30 1 #Up
            29   28  31 1
            30   29  32 1
            31   31  33 1
            32   31  34 1
            33   33  35 1
            34   34  36 1
            35   35  37 1
            36   35  38 1
            37   35  39 1 #Up
            38   37  40 1
            39   38  41 1
            40   40  42 1
            41   42   1 1 #Up
            42   23  25 1
            43   27  28 1
            44   32  33 1
            45   36  37 2
            46   41  42 1
            47   14  17 1
            48   18  19 1 #Up


entry: C04861
name: --- - 1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D- mannose
formula: C24H42O21
kcf:
ATOM        45
            1   C1y C     1.7069    1.3069
            2   C1y C     1.7069    0.5483
            3   O2a O     1.1172    1.7310
            4   O2x O     2.3655    1.6828
            5   O2a O     1.0552    0.1759
            6   C1y C     2.3655    0.1655
            7   C1y C     0.4655    2.1034
            8   C1y C     3.0138    1.3069
            9   C1y C     0.4103   -0.2000
            10  C1y C     3.0138    0.5483
            11  O1a O     2.3655   -0.5828
            12  C1y C    -0.1897    1.7207
            13  C1y C     0.4655    2.8621
            14  C1b C     3.6621    1.6828
            15  C1y C     0.4103   -0.9586
            16  O2x O    -0.2483    0.1759
            17  O1a O     3.6655    0.1759
            18  C1y C    -0.8414    2.1034
            19  O1a O    -0.1931    0.9690
            20  O2x O    -0.1897    3.2379
            21  O1a O     1.1172    3.2379
            22  O1a O     3.6621    2.4310
            23  C1y C    -0.2483   -1.3414
            24  O1a O     1.0586   -1.3345
            25  C1y C    -0.9000   -0.2000
            26  C1y C    -0.8414    2.8621
            27  O1a O    -1.4931    1.7310
            28  O2a O    -0.2517   -2.0931
            29  C1y C    -0.9000   -0.9586
            30  C1b C    -1.5483    0.1759
            31  C1b C    -1.4897    3.2379
            32  C1y C    -0.9000   -2.4690
            33  O1a O    -1.5483   -1.3310
            34  O1a O    -1.5483    0.9241
            35  O1a O    -1.4897    3.9862
            36  O2x O    -1.5586   -2.0931
            37  C1y C    -0.9000   -3.2241
            38  C1y C    -2.2069   -2.4690
            39  C1y C    -1.5586   -3.6103
            40  O1a O    -0.2483   -3.6000
            41  C1y C    -2.2069   -3.2241
            42  C1b C    -2.8552   -2.0931
            43  O1a O    -1.5586   -4.3586
            44  O1a O    -2.8586   -3.5966
            45  O1a O    -2.8552   -1.3414
BOND        48
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     9   5 1 #Down
            9     6  10 1
            10    6  11 1 #Down
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14    9  15 1
            15    9  16 1
            16   10  17 1 #Up
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   15  23 1
            23   15  24 1 #Up
            24   16  25 1
            25   18  26 1
            26   18  27 1 #Down
            27   23  28 1 #Up
            28   23  29 1
            29   25  30 1 #Up
            30   26  31 1 #Up
            31   32  28 1 #Down
            32   29  33 1 #Down
            33   30  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Up
            40   38  41 1
            41   38  42 1 #Up
            42   39  43 1 #Up
            43   41  44 1 #Down
            44   42  45 1
            45    8  10 1
            46   20  26 1
            47   25  29 1
            48   39  41 1


entry: C04862
name: --- - 1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3- phosphocholine
formula: C39H84NO7P2S
kcf:
ATOM        50
            1   C1c C    -1.0069    0.3138
            2   O2b O    -0.3345    0.7034
            3   C1b C    -1.0069   -0.4552
            4   S2a S    -1.6724    0.7000
            5   P1b P     0.4414    0.7034
            6   O2b O    -0.3345   -0.8483
            7   C1b C    -2.3448    1.0862
            8   C1b C     1.2069    0.7034
            9   O1c O     0.4345    1.4828
            10  O3b O     0.4379   -0.0690
            11  P1b P    -0.3379   -1.6965
            12  C1b C    -3.0172    0.7000
            13  C1b C     1.8793    0.3138
            14  O2b O     0.3897   -1.6965
            15  O1c O    -1.1138   -1.6965
            16  O3b O    -0.3207   -2.5966
            17  C1b C    -3.6862    1.0862
            18  C1b C     2.5517    0.7034
            19  C1b C     0.7759   -2.3690
            20  C1b C    -4.3586    0.7000
            21  C1b C     3.2241    0.3138
            22  C1b C     1.5517   -2.3690
            23  C1b C    -5.0276    1.0862
            24  C1b C     3.8931    0.7034
            25  N1d N     1.9379   -3.0379 #+
            26  C1b C    -5.7000    0.7000
            27  C1b C     4.5621    0.3138
            28  C1a C     2.9931   -3.0000
            29  C1a C     1.4172   -3.8034
            30  C1a C     2.4966   -3.8655
            31  C1b C    -6.3690    1.0862
            32  C1b C     5.2345    0.7034
            33  C1b C    -6.3690    1.8621
            34  C1b C     5.9069    0.3138
            35  C1b C    -5.6966    2.2483
            36  C1b C     5.9069   -0.4552
            37  C1b C    -5.0241    1.8621
            38  C1b C     5.2345   -0.8483
            39  C1b C    -4.3586    2.2483
            40  C1b C     4.5621   -0.4552
            41  C1b C    -3.6862    1.8621
            42  C1b C     3.8966   -0.8483
            43  C1b C    -3.0138    2.2483
            44  C1b C     3.2241   -0.4552
            45  C1b C    -2.3448    1.8621
            46  C1b C     2.5517   -0.8483
            47  C1b C    -1.6724    2.2483
            48  C1b C     1.8793   -0.4552
            49  C1a C    -1.0035    1.8621
            50  C1a C     1.2138   -0.8483
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   11  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   25  28 1
            28   25  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 1
            42   41  43 1
            43   42  44 1
            44   43  45 1
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48   47  49 1
            49   48  50 1


entry: C04864
name: --- - 4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate
formula: C14H21NO14S
kcf:
ATOM        30
            1   C1y C     0.6793    0.3724
            2   C1y C     0.0310    0.7793
            3   C1y C     1.3379    0.7793
            4   O2a O     0.7103   -0.7759
            5   C1y C     0.0310    1.5379
            6   O2a O    -0.6207    0.4069
            7   C1y C     1.3379    1.5379
            8   N1b N     1.9828    0.2759
            9   C1y C     0.0207   -1.2034
            10  O2x O     0.6793    1.9138
            11  C1b C    -0.6207    1.9138
            12  S4a S    -1.3724    0.4069
            13  O1a O     1.9862    1.9138
            14  C5a C     2.9759    0.5759
            15  O2x O    -0.6379   -0.8276
            16  C1y C     0.0207   -1.9621
            17  O1a O    -0.6207    2.6621
            18  O1d O    -1.3724    1.1586
            19  O3c O    -2.1241    0.4069
            20  O3c O    -1.3759   -0.3414
            21  C1a C     3.6241    0.2034
            22  O5a O     2.9621    1.3276
            23  C2y C    -1.2862   -1.2034
            24  C1y C    -0.6379   -2.3448
            25  O1a O     0.6724   -2.3379
            26  C2x C    -1.2862   -1.9621
            27  C6a C    -1.9345   -0.8276
            28  O1a O    -0.6379   -3.0966
            29  O6a O    -2.5862   -1.2034
            30  O6a O    -1.9345   -0.0793
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 #Down
            8     9   4 1 #Up
            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 1
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   12  20 2
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   16  24 1
            24   16  25 1 #Down
            25   23  26 2
            26   23  27 1
            27   24  28 1 #Up
            28   27  29 1
            29   27  30 2
            30    7  10 1
            31   24  26 1


entry: C04865
name: --- - 4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate
formula: C14H21NO14S
kcf:
ATOM        30
            1   C1y C     0.7655    0.0345
            2   C1y C     1.4241    0.4172
            3   O2a O     0.7655   -0.7138
            4   C1y C     0.1172    0.4172
            5   C1y C     1.4241    1.1759
            6   N1b N     2.3034    0.0310
            7   C1y C     0.1172   -1.0931
            8   C1y C     0.1172    1.1759
            9   O1a O    -0.5345    0.0448
            10  O2x O     0.7655    1.5483
            11  O1a O     2.0724    1.5517
            12  C5a C     2.3034   -0.7207
            13  O2x O    -0.5414   -0.7172
            14  C1y C     0.1172   -1.8517
            15  C1b C    -0.5345    1.5483
            16  C1a C     1.6552   -1.0931
            17  O5a O     2.9552   -1.0897
            18  C2y C    -1.1931   -1.0931
            19  C1y C    -0.5414   -2.2345
            20  O1a O     0.7655   -2.2241
            21  O2a O    -0.5310    2.3000
            22  C2x C    -1.1931   -1.8517
            23  C6a C    -1.8414   -0.7172
            24  O1a O    -0.5448   -2.9828
            25  S4a S    -1.2828    2.3000
            26  O6a O    -2.4897   -1.0931
            27  O6a O    -1.8414    0.0345
            28  O1d O    -1.2828    3.0483
            29  O3c O    -2.0345    2.3000
            30  O3c O    -1.2862    1.5483
BOND        31
            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   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 2
            22   18  23 1
            23   19  24 1 #Up
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   25  28 1
            28   25  29 2
            29   25  30 2
            30    8  10 1
            31   19  22 1


entry: C04866
name:
--- 
- Glycoprotein alpha-D-galactosyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactose
- alpha-D-Galactosyl-(1->3)-[alpha-L-fucosyl(1->2)]-D-galactosyl-R


entry: C04867
name: --- - Methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate
formula: C17H28O3
kcf:
ATOM        20
            1   C1y C    13.0586  -17.9535
            2   C1z C    11.8655  -17.2517
            3   O2x O    11.9227  -18.6363
            4   C1b C    14.2772  -17.2582
            5   C1b C    10.6724  -17.9535
            6   C1a C    11.8783  -15.8608
            7   C1b C    15.4768  -17.9535
            8   C1a C     9.4663  -17.2582
            9   C2c C    16.6764  -17.2582
            10  C2b C    17.8823  -17.9535
            11  C1a C    16.6764  -15.8671
            12  C1b C    19.0818  -17.2582
            13  C1b C    20.2814  -17.9535
            14  C2c C    21.4873  -17.2582
            15  C2b C    22.6869  -17.9535
            16  C1a C    21.4873  -15.8671
            17  C7a C    23.8928  -17.2582
            18  O7a O    25.0923  -17.9535
            19  O7a O    23.8928  -15.8671
            20  C1a C    26.5278  -17.2326
BOND        20
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 2
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 1
            20    2   3 1 #Up


entry: C04871
name: --- - (RS)-2-[4-(3-Chloro-5-(trifluoromethyl-2-pyridyloxy)phenoxy]- propionic acid
formula: C15H11ClF3NO4
kcf:
ATOM        24
            1   C8y C    19.1989  -14.8106
            2   O2a O    17.9914  -14.1105
            3   C8y C    19.1989  -16.2238
            4   N5x N    20.4260  -14.1105
            5   C8y C    16.7900  -14.8106
            6   C8x C    20.4260  -16.9369
            7   X   Cl   17.9914  -16.9177
            8   C8x C    21.6336  -14.8106
            9   C8x C    16.7965  -16.2174
            10  C8x C    15.5760  -14.1105
            11  C8y C    21.6336  -16.2238
            12  C8x C    15.5825  -16.9048
            13  C8x C    14.3682  -14.8171
            14  C1d C    22.8478  -16.9177
            15  C8y C    14.3682  -16.2046
            16  X   F    24.0553  -16.2111
            17  X   F    22.8541  -18.3115
            18  X   F    24.0682  -17.6049
            19  O2a O    13.1607  -16.9048
            20  C1c C    13.1607  -18.3052
            21  C6a C    14.3682  -18.9989
            22  C1a C    11.9465  -18.9989
            23  O6a O    14.3682  -20.3993
            24  O6a O    15.5760  -18.3052
BOND        25
            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     5  10 2
            10    6  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24    8  11 2
            25   13  15 2


entry: C04872
name: --- - 1,2-Diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn- glycerol
formula: C22H33NO18R2
kcf:
ATOM        43
            1   C1z C    18.7600  -18.5733
            2   O2x O    17.5933  -17.8733
            3   O2a O    20.2067  -17.4533
            4   C1x C    18.7600  -19.9267
            5   C6a C    19.9267  -19.1800
            6   C1y C    16.3800  -18.5733
            7   C1y C    20.2067  -16.1000
            8   C1y C    17.5933  -20.6267
            9   O6a O    21.0933  -18.4800
            10  O6a O    19.9267  -20.5800
            11  C1y C    16.3800  -19.9267
            12  C1y C    18.9933  -15.4000
            13  C1y C    21.3733  -15.4000
            14  O1a O    17.5933  -21.9800
            15  C1y C    18.9933  -14.0467
            16  O1a O    17.8267  -16.0533
            17  C1y C    21.3733  -14.0467
            18  O2x O    20.2067  -13.3933
            19  C1b C    17.8267  -13.3933
            20  O2a O    22.5400  -13.3467
            21  C1c C    15.1667  -17.8267
            22  C1c C    15.1667  -16.4267
            23  C1b C    13.9067  -15.6800
            24  O1a O    13.9067  -14.2333
            25  O1a O    13.9067  -18.5733
            26  O1a O    16.3800  -15.6800
            27  N1b N    15.1667  -20.6267
            28  C5a C    15.1667  -22.0733
            29  C1a C    13.9067  -22.7733
            30  O5a O    16.3800  -22.7733
            31  O1a O    22.6333  -16.1000
            32  O1a O    16.6133  -14.0933
            33  C1b C    23.7067  -12.6000
            34  C1c C    24.9200  -13.3000
            35  C1b C    26.0400  -12.5533
            36  O7a O    24.9200  -14.6067
            37  O7a O    27.2533  -13.2533
            38  C7a C    28.4200  -12.5067
            39  O7a O    29.6333  -13.2067
            40  R   R    28.4200  -11.1533
            41  C7a C    26.0867  -15.3067
            42  R   R    27.2533  -14.6067
            43  O7a O    26.0867  -16.6600
BOND        44
            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    8  11 1
            21   17  18 1
            22    6  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   21  25 1 #Down
            27   22  26 1 #Up
            28   11  27 1 #Up
            29   27  28 1
            30   28  29 1
            31   28  30 2
            32   13  31 1 #Down
            33   19  32 1
            34   20  33 1
            35   33  34 1
            36   34  35 1
            37   34  36 1
            38   35  37 1
            39   37  38 1
            40   38  39 2
            41   38  40 1
            42   36  41 1
            43   41  42 1
            44   41  43 2


entry: C04873
name: --- - 1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3- phosphocholine
formula: C39H82N2O6PS
kcf:
ATOM        49
            1   C1c C    -0.4759    0.0414
            2   C1b C    -0.4759   -0.7483
            3   N1b N     0.2069    0.4345
            4   S2a S    -1.1586    0.4345
            5   O2b O     0.2069   -1.1448
            6   C1b C     0.8862    0.0414
            7   C1b C    -1.8448    0.0345
            8   P1b P     0.2034   -1.9241
            9   C1b C     1.5690    0.4345
            10  C1b C    -2.5207    0.4276
            11  O2b O     0.9862   -1.9207
            12  O1c O    -0.5862   -1.9207
            13  O3b O     0.2034   -2.7138
            14  C1b C     2.2517    0.0414
            15  C1b C    -3.2034    0.0345
            16  C1b C     1.3828   -2.6034
            17  C1b C     2.9345    0.4345
            18  C1b C    -3.8897    0.4276
            19  C1b C     2.2483   -2.6172
            20  C1b C     3.6172    0.0414
            21  C1b C    -4.5724    0.0345
            22  N1d N     2.6690   -3.3759 #+
            23  C1b C     4.2931    0.4345
            24  C1b C    -5.2552    0.4276
            25  C1a C     3.1207   -4.2793
            26  C1a C     2.0724   -4.2793
            27  C1a C     3.6000   -3.3621
            28  C1b C     4.9793    0.0414
            29  C1b C    -5.9310    0.0345
            30  C1b C     5.6621    0.4345
            31  C1b C    -6.6138    0.4276
            32  C1b C     5.6621    1.2207
            33  C1b C    -6.6138    1.2172
            34  C1b C     4.9793    1.6138
            35  C1b C    -5.9310    1.6103
            36  C1b C     4.2931    1.2207
            37  C1b C    -5.2552    1.2172
            38  C1b C     3.6172    1.6138
            39  C1b C    -4.5724    1.6103
            40  C1b C     2.9345    1.2207
            41  C1b C    -3.8897    1.2172
            42  C1b C     2.2517    1.6138
            43  C1b C    -3.2034    1.6103
            44  C1b C     1.5690    1.2207
            45  C1b C    -2.5207    1.2172
            46  C6a C     0.8862    1.6138
            47  C1a C    -1.8448    1.6103
            48  O6a O     0.2034    1.2241
            49  O6a O     0.8966    2.3552
BOND        48
            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 1
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 1
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 1
            42   41  43 1
            43   42  44 1
            44   43  45 1
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48   46  49 2


entry: C04874
formula: C9H13N5O4
name:
--- 
- 2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8- dihydropteridine
- Dihydroneopterin

kcf:
ATOM        18
            1   C8y C    19.8160  -15.8037
            2   C8y C    19.8160  -17.2161
            3   N1x N    18.5898  -15.1102
            4   N5x N    21.0357  -15.0910
            5   N2x N    18.5898  -17.9286
            6   C8y C    21.0485  -17.9286
            7   C1x C    17.3763  -15.8037
            8   C8y C    22.2684  -15.7972
            9   C2y C    17.3828  -17.2224
            10  N4x N    22.2812  -17.2224
            11  O5x O    21.0422  -19.3218
            12  N1a N    23.4754  -15.0910
            13  C1c C    16.1822  -17.9286
            14  C1c C    14.9754  -17.2353
            15  O1a O    16.1379  -19.2062
            16  C1b C    13.7618  -17.9286
            17  O1a O    14.9754  -15.8358
            18  O1a O    12.5550  -17.2353
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 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   16  18 1
            18    7   9 1
            19    8  10 1


entry: C04875
name: --- - (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol
formula: C17H27NO3
kcf:
ATOM        21
            1   C8y C    21.6934  -16.9640
            2   C8y C    20.5008  -17.6608
            3   C8y C    21.6934  -15.5832
            4   C1x C    22.8986  -17.6544
            5   N1b N    20.4947  -19.0290
            6   C8x C    19.3146  -16.9640
            7   C1y C    22.8922  -14.8803
            8   C8x C    20.5008  -14.8990
            9   C1x C    24.1099  -16.9704
            10  C1d C    19.3085  -19.7068
            11  C8x C    19.3146  -15.5832
            12  C1x C    24.0973  -15.5770
            13  O1a O    22.8860  -13.5883
            14  C1b C    18.1284  -19.0290
            15  C1a C    19.8984  -21.1273
            16  C1a C    18.2038  -20.8941
            17  O2a O    16.6159  -19.7822
            18  C1b C    15.4295  -19.1044
            19  C1b C    14.2497  -19.7822
            20  C1b C    13.0696  -19.1044
            21  O1a O    11.8834  -19.7822
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    8  11 2
            22    9  12 1


entry: C04876
name: --- - N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysine
formula: C33H54N6O20
kcf:
ATOM        59
            1   C1y C     0.5448    4.2138
            2   C1y C     0.5448    3.4552
            3   O2a O     1.8931    3.5069
            4   O2x O    -0.1103    4.5862
            5   C1y C    -0.1103    3.0724
            6   N1b N     1.1483    2.7862
            7   C1y C     2.1724    2.0828
            8   C1y C    -0.7621    4.2138
            9   C1y C    -0.7621    3.4552
            10  O1a O    -0.1138    2.3207
            11  C5a C     1.1552    2.1931
            12  C1y C     2.1724    1.3241
            13  O2x O     2.8207    2.4586
            14  C1b C    -1.4103    4.5862
            15  O1a O    -1.4138    3.0828
            16  C1a C     0.5138    1.8035
            17  O5a O     1.8138    1.8345
            18  C1y C     2.8207    0.9414
            19  O1a O     1.5207    0.9517
            20  C1y C     3.4793    2.0828
            21  O1a O    -1.4103    5.3379
            22  C1y C     3.4793    1.3241
            23  O2a O     2.8207    0.1931
            24  O1a O     4.1276    2.4586
            25  N1b N     4.2138    0.6414
            26  C1c C     2.1690   -0.1828
            27  C5a C     4.2138   -0.1069
            28  C5a C     2.1655   -0.9310
            29  C1a C     1.5207    0.1966
            30  C1a C     4.8655   -0.4793
            31  O5a O     3.5655   -0.4828
            32  N1b N     1.3310   -1.6965
            33  O5a O     2.8138   -1.3069
            34  C1c C     1.3310   -2.5276
            35  C5a C     0.6138   -2.7759
            36  C1a C     1.9621   -2.9552
            37  N1b N    -0.0034   -2.1207
            38  O5a O     0.6138   -3.5241
            39  C1c C    -0.2897   -1.3414
            40  C1b C    -1.0172   -1.1655
            41  C6a C     0.2759   -0.8621
            42  C1b C    -1.5862   -1.6483
            43  O6a O     1.0000   -1.0517
            44  O6a O     0.0172   -0.1724
            45  C5a C    -2.2276   -1.2690
            46  N1b N    -2.8931   -1.8310
            47  O5a O    -2.1862   -0.6000
            48  C1c C    -2.8897   -2.7931
            49  C1b C    -3.5034   -3.2172
            50  C6a C    -2.1862   -3.0448
            51  C1b C    -4.2138   -2.9621
            52  O6a O    -2.1828   -3.7793
            53  O6a O    -1.5724   -2.6103
            54  C1b C    -4.6897   -3.5379
            55  C1c C    -5.3828   -3.2897
            56  C6a C    -5.5759   -2.5655
            57  N1a N    -5.8586   -3.8586
            58  O6a O    -6.3035   -2.3759
            59  O6a O    -5.0448   -2.0345
BOND        60
            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     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 #Down
            19   13  20 1
            20   14  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   20  24 1
            24   22  25 1 #Down
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30   27  31 2
            31   28  32 1
            32   28  33 2
            33   34  32 1 #Up
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 2
            38   39  37 1 #Down
            39   39  40 1
            40   39  41 1
            41   40  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1
            46   45  47 2
            47   48  46 1 #Down
            48   48  49 1
            49   48  50 1
            50   49  51 1
            51   50  52 1
            52   50  53 2
            53   51  54 1
            54   54  55 1
            55   55  56 1
            56   55  57 1
            57   56  58 1
            58   56  59 2
            59    8   9 1
            60   20  22 1


entry: C04877
formula: C35H55N7O26P2
name:
--- 
- UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6- diaminopimelate
- UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino- heptanedioate

kcf:
ATOM        70
            1   C1y C     7.4111   -9.4661
            2   C1y C     7.4111  -10.3169
            3   O2x O     6.6777   -9.0507
            4   O2b O     8.1341   -9.0507
            5   C1y C     6.6777  -10.7475
            6   N1b N     8.2253  -11.0759
            7   C1y C     5.9478   -9.4661
            8   P1b P     8.8639   -9.0507
            9   C1y C     5.9478  -10.3169
            10  O2a O     6.6701  -11.5832
            11  C5a C     8.2322  -11.9191
            12  C1b C     4.9988   -8.8862
            13  O2c O     9.5904   -9.0507
            14  O1c O     8.8639   -8.3242
            15  O3b O     8.8639   -9.7730
            16  O1a O     5.2255  -10.7296
            17  C1c C     5.9478  -11.9992
            18  C1a C     8.9552  -12.3318
            19  O5a O     7.5099  -12.3352
            20  P1b P    10.3168   -9.0507
            21  C5a C     5.9478  -12.8349
            22  C1a C     5.2255  -11.5797
            23  O2b O    11.0391   -9.0507
            24  O1c O    10.3168   -8.3242
            25  O3b O    10.3168   -9.7730
            26  N1b N     5.0099  -13.6927
            27  O5a O     6.6701  -13.2586
            28  C1b C    11.1960   -9.7585
            29  C1c C     5.0099  -14.6195
            30  C1y C    11.8858   -9.9776
            31  C5a C     4.2143  -14.9009
            32  C1a C     5.7177  -15.1013
            33  O2x O    12.4622   -9.5615
            34  C1y C    12.1228  -10.6750
            35  N1b N     3.5211  -14.1676
            36  O5a O     4.2143  -15.7365
            37  C1y C    13.0573   -9.9962
            38  C1y C    12.8458  -10.6750
            39  O1a O    11.6957  -11.2583
            40  C1c C     2.8023  -13.5759
            41  N4y N    13.6227   -8.8171
            42  O1a O    13.2723  -11.2549
            43  C1b C     2.0102  -13.8095
            44  C6a C     3.0871  -12.7948
            45  C8y C    13.0027   -8.4411
            46  C8x C    14.2613   -8.4411
            47  C1b C     1.7254  -14.5940
            48  O6a O     3.8971  -12.5764
            49  O6a O     2.4443  -12.2730
            50  N4x N    13.0027   -7.7070
            51  O5x O    12.3710   -8.7984
            52  C8x C    14.2613   -7.7070
            53  C5a C     0.8932  -14.5829
            54  C8y C    13.6227   -7.3462
            55  N1b N     0.5615  -15.5029
            56  O5a O     0.5615  -13.9152
            57  O5x O    13.6227   -6.6164
            58  C1c C     0.5615  -16.3385
            59  C1b C    -0.1650  -16.7581
            60  C6a C     1.2879  -16.7581
            61  C1b C    -0.8914  -16.3385
            62  O6a O     1.2879  -17.5902
            63  O6a O     2.0102  -16.3385
            64  C1b C    -1.6178  -16.7581
            65  C1c C    -2.3401  -16.3385
            66  C6a C    -3.0543  -16.7581
            67  N1a N    -2.3401  -15.5029
            68  O6a O    -3.7772  -16.3385
            69  O6a O    -3.0543  -17.5902
            70  O1a O     4.0292   -9.4375
BOND        72
            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   13  20 1
            20   17  21 1
            21   17  22 1
            22   20  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   23  28 1
            28   29  26 1 #Up
            29   30  28 1 #Up
            30   29  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   33  37 1
            37   34  38 1
            38   34  39 1 #Down
            39   40  35 1 #Down
            40   37  41 1 #Up
            41   38  42 1 #Down
            42   40  43 1
            43   40  44 1
            44   41  45 1
            45   41  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 2
            49   45  50 1
            50   45  51 2
            51   46  52 2
            52   47  53 1
            53   50  54 1
            54   53  55 1
            55   53  56 2
            56   54  57 2
            57   55  58 1
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 2
            63   61  64 1
            64   64  65 1
            65   65  66 1
            66   65  67 1
            67   66  68 1
            68   66  69 2
            69    7   9 1
            70   37  38 1
            71   52  54 1
            72   12  70 1


entry: C04878
name: --- - alpha-D-Galactosyl-1,3-D-galactosylbeta-1,4-N-acetyglucosaminyl- glycopeptide
formula: C48H84N8O27
kcf:
ATOM        83
            1   C1y C    -0.6207    1.2069
            2   C1y C    -0.0345    1.2034
            3   O2a O    -0.9207    0.5207
            4   C1y C    -0.9172    1.7172
            5   C1y C     0.2552    1.7207
            6   O2a O     0.4069    0.4621
            7   C1y C    -1.4241    0.2276
            8   O2x O    -0.6310    2.2207
            9   C1b C    -1.5000    1.7138
            10  C1y C    -0.0414    2.2276
            11  N1b N     1.0621    1.9172
            12  C1c C     0.9897    0.4690
            13  C1y C    -1.4241   -0.3621
            14  O2x O    -1.9345    0.5172
            15  O1a O    -1.7897    1.2069
            16  O1a O     0.1276    2.7828
            17  C1b C     1.4103    2.6172
            18  C5a C     1.2897   -0.0310
            19  C1a C     1.2724    0.9793
            20  C1y C    -1.9345   -0.6586
            21  N1b N    -0.7172   -0.8483
            22  C1y C    -2.4414    0.2276
            23  C1a C     1.2069    3.1241
            24  N1b N     2.1345    0.0552
            25  O5a O     1.0035   -0.5379
            26  C1y C    -2.4414   -0.3621
            27  O1a O    -1.9379   -1.2414
            28  C5a C    -0.7138   -1.4310
            29  C1b C    -2.9448    0.5172
            30  C1c C     2.5517   -0.5310
            31  O2a O    -2.9483   -0.6517
            32  C1a C    -1.2207   -1.7207
            33  O5a O    -0.2069   -1.7172
            34  O1a O    -2.9448    1.1000
            35  C5a C     3.1345   -0.5207
            36  C1a C     2.2690   -1.0379
            37  C1y C    -3.4517   -0.9448
            38  N1b N     3.6483   -0.0345
            39  O5a O     3.4310   -1.0207
            40  C1y C    -3.4517   -1.5345
            41  O2x O    -3.9621   -0.6552
            42  C1c C     4.4690   -0.0276
            43  C1y C    -3.9621   -1.8310
            44  O1a O    -2.9448   -1.8241
            45  C1y C    -4.4690   -0.9448
            46  C1b C     4.7552    0.4828
            47  C5a C     4.7690   -0.5276
            48  O2a O    -3.9655   -2.4138
            49  C1y C    -4.4690   -1.5345
            50  C1b C    -4.9724   -0.6552
            51  C1b C     5.4172    0.4724
            52  N1a N     5.3517   -0.5207
            53  O5a O     4.4862   -1.0379
            54  C1y C    -4.4690   -2.7069
            55  O1a O    -4.9724   -1.8241
            56  O1a O    -4.9724   -0.0724
            57  C5a C     5.7828    0.9345
            58  O2x O    -4.9793   -2.4138
            59  C1y C    -4.4690   -3.2966
            60  N1b N     5.7862    1.5172
            61  O5a O     6.2862    0.6414
            62  C1y C    -5.4828   -2.7069
            63  C1y C    -4.9793   -3.5931
            64  O1a O    -3.9621   -3.5862
            65  C1c C     5.2276    1.8069
            66  C1y C    -5.4828   -3.2966
            67  C1b C    -5.9897   -2.4138
            68  O1a O    -4.9828   -4.1759
            69  C5a C     4.7241    1.5138
            70  C1b C     5.2276    2.3897
            71  O1a O    -5.9897   -3.5828
            72  O1a O    -5.9897   -1.8310
            73  N1b N     4.0690    1.7793
            74  O5a O     4.7241    0.9310
            75  C1b C     5.7345    2.6793
            76  C1c C     3.3793    1.4448
            77  C1b C     5.7345    3.2621
            78  C6a C     2.8724    1.7345
            79  C1a C     3.3793    0.8621
            80  C1b C     5.2276    3.5552
            81  O6a O     2.8724    2.3172
            82  O6a O     2.3690    1.4448
            83  N1a N     5.2276    4.1379
BOND        86
            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    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 1 #Down
            21   14  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25   20  26 1
            26   20  27 1 #Up
            27   21  28 1
            28   22  29 1 #Up
            29   24  30 1
            30   26  31 1 #Down
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Down
            36   37  31 1 #Up
            37   35  38 1
            38   35  39 2
            39   37  40 1
            40   37  41 1
            41   38  42 1
            42   40  43 1
            43   40  44 1 #Down
            44   41  45 1
            45   42  46 1
            46   42  47 1 #Down
            47   43  48 1 #Up
            48   43  49 1
            49   45  50 1 #Up
            50   46  51 1
            51   47  52 1
            52   47  53 2
            53   54  48 1 #Down
            54   49  55 1 #Up
            55   50  56 1
            56   51  57 1
            57   54  58 1
            58   54  59 1
            59   57  60 1
            60   57  61 2
            61   58  62 1
            62   59  63 1
            63   59  64 1 #Down
            64   60  65 1
            65   62  66 1
            66   62  67 1 #Up
            67   63  68 1 #Up
            68   65  69 1
            69   65  70 1 #Down
            70   66  71 1 #Up
            71   67  72 1
            72   69  73 1
            73   69  74 2
            74   70  75 1
            75   73  76 1
            76   75  77 1
            77   76  78 1
            78   76  79 1 #Down
            79   77  80 1
            80   78  81 1
            81   78  82 2
            82   80  83 1
            83    8  10 1
            84   22  26 1
            85   45  49 1
            86   63  66 1


entry: C04880
formula: C20H34NO16R
name:
--- 
- N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(R1)-beta-D- mannosyl-R2
- 3-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R

kcf:
ATOM        38
            1   C1y C    -0.7310   -0.4207
            2   C1y C    -0.7310    0.4069
            3   O2a O     0.0069   -0.9414
            4   C1y C    -1.4483   -0.8414
            5   O2a O    -0.0207    0.8172
            6   O2x O    -1.4483    0.8172
            7   C1y C     0.7172   -1.3483
            8   C1y C    -2.1586   -0.4207
            9   O1a O    -1.4517   -1.6621
            10  C1y C    -0.0172    1.6414
            11  C1y C    -2.1586    0.4069
            12  C1y C     0.7172   -2.1793
            13  O2x O     1.4379   -0.9414
            14  O1a O    -2.8724   -0.8276
            15  C1y C    -0.7276    2.0586
            16  C1y C     0.7034    2.0586
            17  C1b C    -2.8690    0.8172
            18  C1y C     1.4379   -2.6000
            19  N1b N    -0.0655   -2.6759
            20  C1y C     2.1448   -1.3483
            21  C1y C    -0.7276    2.8897
            22  O1a O    -1.4414    1.6552
            23  C1y C     0.7034    2.8897
            24  O1a O     1.4414    1.5379
            25  O1a O    -2.8690    1.6414
            26  C1y C     2.1448   -2.1793
            27  O1a O     1.4379   -3.4207
            28  C5a C    -0.0586   -3.4276
            29  C1b C     2.8552   -0.9414
            30  O2x O    -0.0172    3.2966
            31  C1b C    -1.4414    3.2966
            32  O2a O     1.4103    3.3034
            33  O1a O     2.8586   -2.5897
            34  C1a C     0.5621   -3.9621
            35  O5a O    -0.8379   -3.6966
            36  O1a O     2.8552   -0.1207
            37  O1a O    -1.4414    4.1172
            38  R   R     2.1241    2.8931
BOND        40
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9    10   5 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   16  23 1
            23   16  24 1 #Up
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Down
            27   19  28 1
            28   20  29 1 #Down
            29   21  30 1
            30   21  31 1 #Up
            31   23  32 1 #Up
            32   26  33 1 #Up
            33   28  34 1
            34   28  35 2
            35   29  36 1
            36   31  37 1
            37   32  38 1
            38    8  11 1
            39   20  26 1
            40   23  30 1


entry: C04881
name: --- - N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D- glucosaminyldiphosphoundecaprenol
formula: C71H118N2O17P2
kcf:
ATOM        92
            1   C1b C     4.5996   -8.1623
            2   C2b C    35.0909   -8.5429
            3   C2c C    35.8345   -8.1553
            4   C1b C    34.3472   -8.1553
            5   C1a C    36.5823   -8.5429
            6   C1a C    35.8345   -7.3720
            7   C2b C    32.1080   -8.5429
            8   C2c C    32.8558   -8.1553
            9   C1b C    31.3644   -8.1553
            10  C1b C    33.5953   -8.5429
            11  C1a C    32.8558   -7.3720
            12  C2b C    29.1251   -8.5429
            13  C2c C    29.8687   -8.1553
            14  C1b C    28.3773   -8.1553
            15  C1b C    30.6124   -8.5429
            16  C1a C    29.8687   -7.3720
            17  C2b C    26.1464   -8.5429
            18  C2c C    26.8900   -8.1553
            19  C1b C    25.4027   -8.1553
            20  C1b C    27.6337   -8.5429
            21  C1a C    26.8900   -7.3720
            22  C2b C    23.1594   -8.5429
            23  C2c C    23.9030   -8.1553
            24  C1b C    22.4157   -8.1553
            25  C1b C    24.6507   -8.5429
            26  C1a C    23.9030   -7.3720
            27  C2b C    20.1764   -8.5429
            28  C2c C    20.9242   -8.1553
            29  C1b C    19.4328   -8.1553
            30  C1b C    21.6721   -8.5429
            31  C1a C    20.9242   -7.3720
            32  C2b C    17.1977   -8.5429
            33  C2c C    17.9414   -8.1553
            34  C1b C    16.4457   -8.1553
            35  C1b C    18.6850   -8.5429
            36  C1a C    17.9414   -7.3720
            37  C2b C    14.2107   -8.5429
            38  C2c C    14.9584   -8.1553
            39  C1b C    13.4712   -8.1553
            40  C1b C    15.7021   -8.5429
            41  C1a C    14.9584   -7.3720
            42  C2b C    11.2278   -8.5429
            43  C2c C    11.9714   -8.1553
            44  C1b C    10.4842   -8.1553
            45  C1b C    12.7151   -8.5429
            46  C1a C    11.9714   -7.3720
            47  C2b C     8.2491   -8.5429
            48  C2c C     8.9927   -8.1553
            49  C1b C     7.5054   -8.1553
            50  C1b C     9.7406   -8.5429
            51  C1a C     8.9927   -7.3720
            52  C2b C     5.3067   -8.5414
            53  C2c C     6.0339   -8.1623
            54  C1b C     6.7526   -8.5414
            55  C1a C     6.0339   -7.4116
            56  O2b O     3.9667   -8.4458
            57  C1y C    -1.2707   -9.6538
            58  C1y C    -1.2707   -8.8534
            59  C1y C    -0.5878  -10.0556
            60  O2a O    -1.9612  -10.0487
            61  O2x O    -0.5878   -8.4551
            62  C1b C    -1.9398   -8.4902
            63  C1y C     0.1096   -9.6538
            64  O1a O    -0.5733  -10.9595
            65  C1y C    -2.6441  -10.4436
            66  C1y C     0.1096   -8.8534
            67  O1a O    -1.9536   -7.6651
            68  N1b N     1.0529  -10.1875
            69  C1y C    -2.6441  -11.2482
            70  O2x O    -3.3415  -10.0487
            71  O2b O     0.7926   -8.4551
            72  C5a C     1.0453  -10.9775
            73  C1y C    -3.3415  -11.6534
            74  N1b N    -1.7051  -11.7777
            75  C1y C    -4.0172  -10.4436
            76  P1b P     1.5859   -8.4474
            77  C1a C     0.3941  -11.6251
            78  O5a O     1.7427  -11.3862
            79  C1y C    -4.0172  -11.2482
            80  O1a O    -3.3415  -12.4510
            81  C5a C    -1.7085  -12.5711
            82  C1b C    -4.7010  -10.0487
            83  O2c O     2.3793   -8.4474
            84  O1c O     1.5824   -7.6616
            85  O3b O     1.5859   -9.2408
            86  O1a O    -4.7059  -11.6431
            87  C1a C    -2.7297  -13.1656
            88  O5a O    -1.0111  -12.9875
            89  O1a O    -4.7010   -9.2553
            90  P1b P     3.1734   -8.4474
            91  O1c O     3.1734   -7.6616
            92  O3b O     3.1734   -9.2408
BOND        93
            1    13  15 1
            2    27  29 1
            3    56   1 1
            4    28  30 1
            5    13  16 1
            6    28  31 1
            7    30  24 1
            8    15   9 1
            9     7   9 1
            10   32  33 2
            11    3   5 1
            12   32  34 1
            13   17  18 2
            14   33  35 1
            15    8  10 1
            16   33  36 1
            17   35  29 1
            18   17  19 1
            19    2   3 2
            20   37  38 2
            21   18  20 1
            22   37  39 1
            23    8  11 1
            24   38  40 1
            25   18  21 1
            26   38  41 1
            27   40  34 1
            28   20  14 1
            29   10   4 1
            30   42  43 2
            31    3   6 1
            32   42  44 1
            33   22  23 2
            34   43  45 1
            35   43  46 1
            36   45  39 1
            37   22  24 1
            38   12  13 2
            39   47  48 2
            40   23  25 1
            41   47  49 1
            42    2   4 1
            43   48  50 1
            44   23  26 1
            45   48  51 1
            46   50  44 1
            47   25  19 1
            48   12  14 1
            49    7   8 2
            50   27  28 2
            51    1  52 1
            52   52  53 2
            53   53  54 1
            54   53  55 1
            55   54  49 1
            56   57  58 1
            57   57  59 1
            58   57  60 1 #Down
            59   58  61 1
            60   58  62 1 #Up
            61   59  63 1
            62   59  64 1 #Up
            63   65  60 1 #Up
            64   61  66 1
            65   62  67 1
            66   63  68 1 #Down
            67   65  69 1
            68   65  70 1
            69   66  71 1 #Up
            70   68  72 1
            71   69  73 1
            72   69  74 1 #Up
            73   70  75 1
            74   71  76 1
            75   72  77 1
            76   72  78 2
            77   73  79 1
            78   73  80 1 #Up
            79   74  81 1
            80   75  82 1 #Up
            81   76  83 1
            82   76  84 1
            83   76  85 2
            84   79  86 1 #Down
            85   81  87 1
            86   81  88 2
            87   82  89 1
            88   83  90 1
            89   90  56 1
            90   90  91 1
            91   90  92 2
            92   63  66 1
            93   75  79 1


entry: C04882
formula: C41H65N9O28P2
name:
--- 
- UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl- D-alanine
- UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D- alanyl-D-alanine

kcf:
ATOM        80
            1   C1y C     0.9172    1.9448
            2   C1y C     0.9172    1.3897
            3   O2x O     0.4345    2.2207
            4   O2b O     1.3931    2.2207
            5   C1y C     0.4345    1.1103
            6   N1b N     1.4552    0.8897
            7   C1y C    -0.0414    1.9448
            8   P1b P     1.9379    2.2207
            9   C1y C    -0.0414    1.3897
            10  O2a O     0.4345    0.5586
            11  C5a C     1.4552    0.3414
            12  C1b C    -0.5172    2.2207
            13  O2c O     2.4897    2.2207
            14  O1c O     1.9379    2.7690
            15  O3b O     1.9379    1.6724
            16  O1a O    -0.5172    1.1138
            17  C1c C    -0.0414    0.2862
            18  C1a C     1.9310    0.0690
            19  O5a O     0.9793    0.0655
            20  O1a O    -1.0103    1.9414
            21  P1b P     3.0414    2.2207
            22  C5a C    -0.0448   -0.2621
            23  C1a C    -0.5172    0.5586
            24  O2b O     3.5862    2.2138
            25  O1c O     3.0414    2.7690
            26  O3b O     3.0345    1.6724
            27  N1b N    -0.6552   -0.8207
            28  O5a O     0.4310   -0.5379
            29  C1b C     3.7069    1.6828
            30  C1c C    -0.6552   -1.4310
            31  C1y C     4.2310    1.5138
            32  C5a C    -1.1793   -1.6103
            33  C1a C    -0.1931   -1.7448
            34  O2x O     4.6690    1.8310
            35  C1y C     4.4069    0.9966
            36  N1b N    -1.6276   -1.1310
            37  O5a O    -1.1793   -2.1621
            38  C1y C     5.1172    1.5035
            39  C1y C     4.9552    0.9966
            40  O1a O     4.0862    0.5414
            41  C1c C    -1.8414   -0.5655
            42  N4y N     5.5483    2.3966
            43  O1a O     5.2759    0.5483
            44  C1b C    -2.3759   -0.4345
            45  C6a C    -1.4310   -0.2103
            46  C8y C     5.0759    2.6793
            47  C8x C     6.0310    2.6793
            48  C1b C    -2.7897   -0.7862
            49  O6a O    -0.8966   -0.3517
            50  O6a O    -1.6207    0.2966
            51  N4x N     5.0759    3.2379
            52  O5x O     4.5931    2.4069
            53  C8x C     6.0310    3.2379
            54  C5a C    -3.2621   -0.5069
            55  C8y C     5.5517    3.5103
            56  N1b N    -3.7517   -0.9172
            57  O5a O    -3.2690    0.0414
            58  O5x O     5.5483    4.0517
            59  C1c C    -3.7483   -1.6276
            60  C5a C    -3.2345   -1.8103
            61  C1b C    -4.1966   -1.9345
            62  N1b N    -3.2276   -2.3448
            63  O5a O    -2.7828   -1.4897
            64  C1b C    -4.7172   -1.7483
            65  C1c C    -3.2276   -2.8897
            66  C1b C    -5.0655   -2.1690
            67  C5a C    -2.7000   -3.0655
            68  C1a C    -3.6897   -3.1966
            69  C1c C    -5.5690   -1.9862
            70  N1b N    -2.7000   -3.6138
            71  O5a O    -2.2517   -2.7483
            72  C6a C    -5.7138   -1.4586
            73  N1a N    -5.9207   -2.4035
            74  C1c C    -2.6931   -4.1517
            75  O6a O    -6.2448   -1.3172
            76  O6a O    -5.3241   -1.0690
            77  C6a C    -2.1690   -4.3310
            78  C1a C    -3.1552   -4.4655
            79  O6a O    -1.7207   -4.0138
            80  O6a O    -2.1690   -4.8793
BOND        82
            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 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 #Up
            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 #Down
            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   69  73 1
            73   70  74 1
            74   72  75 1
            75   72  76 2
            76   74  77 1
            77   74  78 1
            78   77  79 1
            79   77  80 2
            80    7   9 1
            81   38  39 1
            82   53  55 1


entry: C04883
name: --- - (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)- naphthalenone
formula: C17H25NO3
kcf:
ATOM        21
            1   C8y C    21.6934  -16.9640
            2   C8y C    20.5008  -17.6608
            3   C8y C    21.6934  -15.5832
            4   C1x C    22.8986  -17.6544
            5   N1b N    20.4947  -19.0290
            6   C8x C    19.3146  -16.9640
            7   C5x C    22.8922  -14.8803
            8   C8x C    20.5008  -14.8990
            9   C1x C    24.1099  -16.9704
            10  C1d C    19.3085  -19.7068
            11  C8x C    19.3146  -15.5832
            12  C1x C    24.0973  -15.5770
            13  O5x O    22.8860  -13.5183
            14  C1b C    18.1284  -19.0290
            15  C1a C    19.8984  -20.9873
            16  C1a C    18.2038  -20.8241
            17  O2a O    16.6159  -19.7822
            18  C1b C    15.4295  -19.1044
            19  C1b C    14.2497  -19.7822
            20  C1b C    13.0696  -19.1044
            21  O1a O    11.8834  -19.7822
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    8  11 2
            22    9  12 1


entry: C04884
formula: C50H86N3O26R
name:
--- 
- N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D- glucosylceramide
- GM2
- Tay-Sachs ganglioside
- N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4- beta-D-glucosyl-N-acylsphingosine
- GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer

kcf:
ATOM        80
            1   C1z C    14.4315  -19.4262
            2   O2a O    11.9696  -17.0106
            3   O2x O    14.4315  -20.8198
            4   C1x C    15.5928  -18.7294
            5   C6a C    13.2238  -19.7514
            6   C1y C    11.9696  -15.7565
            7   C1y C    15.6394  -21.4700
            8   C1y C    16.8006  -19.4262
            9   C1y C    10.8082  -15.0597
            10  C1y C    13.1772  -15.0597
            11  C1y C    16.8006  -20.7732
            12  C1c C    15.6394  -22.8636
            13  O1a O    17.9619  -18.7294
            14  C1y C    10.8082  -13.6661
            15  O2a O     9.6006  -15.7100
            16  C1y C    13.1772  -13.6661
            17  O1a O    14.3387  -15.7565
            18  N1b N    17.9619  -21.4700
            19  C1c C    14.4779  -23.5140
            20  O1a O    16.8470  -23.5140
            21  O2x O    11.9696  -13.0158
            22  C1b C     9.6006  -13.0158
            23  C1y C     8.3928  -16.4532
            24  O2a O    14.3387  -13.0158
            25  C5a C    19.1696  -20.7732
            26  O1a O    13.3166  -22.8636
            27  C1b C    14.4779  -24.8611
            28  C1y C     8.3928  -17.8468
            29  O2x O     7.1850  -15.7565
            30  C1y C    15.5000  -12.3191
            31  O5a O    19.1696  -19.3797
            32  C1a C    20.3309  -21.4237
            33  O1a O    13.3166  -25.5579
            34  C1y C     7.1850  -18.5436
            35  N1b N     9.6006  -18.5436
            36  C1y C     5.9772  -16.4532
            37  C1y C    15.5000  -10.9719
            38  C1y C    16.7077  -13.0158
            39  C1y C     5.9772  -17.8468
            40  O1a O     7.1850  -19.8907
            41  C5a C     9.6006  -19.9372
            42  C1b C     4.7695  -15.8029
            43  O2x O    16.7077  -10.2751
            44  C1b C    14.3387  -10.2751
            45  C1y C    17.8690  -12.3191
            46  O1a O    16.6612  -14.3629
            47  O1a O     4.7695  -18.5436
            48  C1a C    10.8082  -20.6339
            49  O5a O     8.3928  -20.6339
            50  C1y C    17.8690  -10.9719
            51  O1a O    19.0767  -13.0158
            52  O2a O    19.0767  -10.2751
            53  C1b C    20.2845  -10.9719
            54  C1c C    21.4458  -10.2287
            55  C1c C    22.6535  -10.9255
            56  N1b N    21.4458   -8.8816
            57  C2b C    23.8614  -10.2287
            58  O1a O    22.7000  -12.3655
            59  C5a C    22.6071   -8.1384
            60  C2b C    25.0690  -10.9255
            61  O5a O    22.6071   -6.7912
            62  R   R    23.8148   -8.8351
            63  C1b C    26.2768  -10.1822
            64  C1b C    27.4846  -10.8790
            65  C1b C    28.6923  -10.1822
            66  C1b C    29.9001  -10.8326
            67  C1b C    31.1079  -10.1358
            68  C1b C    32.3156  -10.8326
            69  C1b C    33.5233  -10.1358
            70  C1b C    34.7311  -10.7861
            71  C1b C    35.9389  -10.0893
            72  C1b C    37.1466  -10.7861
            73  C1b C    38.3544  -10.0893
            74  C1b C    39.5621  -10.7397
            75  C1a C    40.7698  -10.0429
            76  O6a O    12.2483  -18.7759
            77  O6a O    12.8522  -21.0985
            78  O1a O    13.1202  -10.9515
            79  O1a O     8.4149  -13.7480
            80  O1a O     3.5838  -16.5351
BOND        83
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   27  33 1
            33   28  34 1
            34   28  35 1 #Down
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   36  42 1 #Up
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1 #Up
            47   41  48 1
            48   41  49 2
            49   43  50 1
            50   45  51 1 #Down
            51   50  52 1 #Up
            52    8  11 1
            53   16  21 1
            54   36  39 1
            55   45  50 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   54  56 1 #Down
            60   55  57 1
            61   55  58 1 #Up
            62   56  59 1
            63   57  60 2
            64   59  61 2
            65   59  62 1
            66   60  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  76 1
            80    5  77 2
            81   44  78 1
            82   22  79 1
            83   42  80 1


entry: C04885
formula: C25H41N2O19R
name:
--- 
- alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D- galactosaminyl-R
- N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl- D-galactosaminyl-R

kcf:
ATOM        47
            1   O2a O    28.7385  -20.1836
            2   C1y C    28.7385  -18.8254
            3   C1y C    29.9095  -18.1229
            4   C1y C    27.5209  -18.1229
            5   C1y C    29.9095  -16.7646
            6   O1a O    31.1272  -18.8254
            7   C1y C    27.5209  -16.7646
            8   O1a O    26.5843  -18.9660
            9   O2a O    31.0804  -16.0621
            10  O2x O    28.7385  -16.0621
            11  C1b C    26.3500  -16.0621
            12  C1y C    31.1272  -14.7039
            13  C1y C    32.2981  -14.0014
            14  C1y C    29.9095  -14.0014
            15  C1y C    32.2981  -12.6432
            16  N1b N    33.5158  -14.7975
            17  C1y C    29.9095  -12.6432
            18  O1a O    28.7385  -14.6570
            19  O2x O    31.1272  -11.9407
            20  O2a O    33.4690  -11.9407
            21  C5a C    33.5158  -16.1558
            22  C1b C    28.7385  -11.9407
            23  R   R    35.0146  -12.6899
            24  O5a O    32.3449  -16.8584
            25  C1a C    34.6867  -16.8584
            26  C1z C    27.2867  -21.3077
            27  O2x O    26.1159  -20.6052
            28  C1x C    27.2867  -22.6659
            29  C6a C    28.4575  -21.9166
            30  C1y C    24.8982  -21.3077
            31  C1y C    26.1159  -23.3684
            32  O6a O    29.6285  -21.2140
            33  O6a O    28.4575  -23.3216
            34  C1y C    24.8982  -22.6659
            35  O1a O    26.1159  -24.7267
            36  C1c C    23.6804  -20.5583
            37  C1c C    23.6804  -19.1532
            38  C1b C    22.4159  -18.4039
            39  O1a O    22.4159  -16.9520
            40  O1a O    22.4159  -21.3077
            41  O1a O    24.8982  -18.4039
            42  N1b N    23.6804  -23.3684
            43  C5a C    23.6804  -24.8203
            44  C1a C    22.4159  -25.5229
            45  O5a O    24.8982  -25.5229
            46  O1a O    27.5183  -12.6182
            47  O1a O    25.1424  -16.7325
BOND        49
            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 #Up
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   17  22 1 #Up
            22   20  23 1
            23   21  24 2
            24   21  25 1
            25    7  10 1
            26   17  19 1
            27   26  27 1
            28   26   1 1 #Down
            29   26  28 1
            30   26  29 1 #Up
            31   27  30 1
            32   28  31 1
            33   29  32 1
            34   29  33 2
            35   30  34 1
            36   31  35 1 #Down
            37   31  34 1
            38   30  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   36  40 1 #Down
            43   37  41 1 #Up
            44   34  42 1 #Up
            45   42  43 1
            46   43  44 1
            47   43  45 2
            48   22  46 1
            49   11  47 1


entry: C04886
name: --- - alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosamine
formula: C25H42N2O19
kcf:
ATOM        46
            1   O1a O    25.9764  -14.3892
            2   C1y C    22.4386  -15.0967
            3   O2x O    23.6179  -14.3892
            4   C1y C    22.4386  -16.4646
            5   C1y C    24.7972  -15.0967
            6   C1y C    23.6179  -17.1250
            7   O2a O    21.2594  -17.1250
            8   C1y C    24.7972  -16.4646
            9   O1a O    23.6179  -18.4929
            10  N1b N    25.9296  -17.2186
            11  C1b C    21.2122  -14.3892
            12  C1b C    16.2593  -17.3136
            13  C1y C    17.4386  -17.9742
            14  O2x O    18.5707  -17.3136
            15  C1y C    17.4386  -19.3420
            16  C1y C    19.7971  -17.9742
            17  C1y C    18.5707  -20.0024
            18  O1a O    16.2593  -20.0024
            19  C1y C    19.7971  -19.3420
            20  O1a O    18.6178  -21.3704
            21  O1a O    20.9764  -20.0024
            22  O1a O    19.9858  -15.0967
            23  O2a O    15.0329  -18.0212
            24  C1z C    13.8064  -17.3136
            25  O2x O    12.6272  -16.6061
            26  C1x C    13.8064  -18.6817
            27  C1y C    11.4007  -17.3136
            28  C1y C    12.6272  -19.3893
            29  C1y C    11.4007  -18.6817
            30  O1a O    12.6272  -20.7572
            31  C1c C    10.1743  -16.5590
            32  C1c C    10.1743  -15.1438
            33  C1b C     8.9007  -14.3892
            34  O1a O     8.9007  -12.9268
            35  O1a O     8.9007  -17.3136
            36  O1a O    11.4007  -14.2492
            37  N1b N    10.1743  -19.3893
            38  C5a C    10.1743  -20.8514
            39  C1a C     8.9007  -21.5590
            40  O5a O    11.4007  -21.5590
            41  C6a C    14.5139  -16.2272
            42  O6a O    15.9290  -16.2272
            43  O6a O    13.8064  -15.0009
            44  C5a C    25.9091  -18.6274
            45  O5a O    24.6835  -19.3115
            46  C1a C    27.1145  -19.3468
BOND        48
            1     6   8 1
            2     2  11 1 #Up
            3     2   3 1
            4     2   4 1
            5     3   5 1
            6     4   6 1
            7     4   7 1 #Down
            8     5   8 1
            9     5   1 1 #Up
            10    6   9 1 #Up
            11    8  10 1 #Down
            12   13  12 1 #Up
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   16   7 1 #Up
            20   17  20 1 #Up
            21   19  21 1 #Down
            22   17  19 1
            23   11  22 1
            24   12  23 1
            25   24  25 1
            26   24  26 1
            27   25  27 1
            28   26  28 1
            29   27  29 1
            30   28  30 1 #Down
            31   28  29 1
            32   27  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   31  35 1 #Down
            37   32  36 1 #Up
            38   29  37 1 #Up
            39   37  38 1
            40   38  39 1
            41   38  40 2
            42   24  41 1 #Up
            43   24  23 1 #Down
            44   41  42 2
            45   41  43 1
            46   10  44 1
            47   44  45 2
            48   44  46 1


entry: C04887
name: --- - alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D- galactosyl-R
formula: C28H45N2O22R
kcf:
ATOM        53
            1   C1z C    23.5667  -18.1067
            2   O2x O    22.4000  -17.4067
            3   O2a O    25.0133  -16.9867
            4   C1x C    23.5667  -19.4600
            5   C6a C    24.7333  -18.7133
            6   C1y C    21.1867  -18.1067
            7   C1y C    25.0133  -15.6333
            8   C1y C    22.4000  -20.1600
            9   O6a O    25.9000  -18.0133
            10  O6a O    24.7333  -20.1133
            11  C1y C    21.1867  -19.4600
            12  C1y C    23.8000  -14.9333
            13  C1y C    26.1800  -14.9333
            14  O1a O    22.4000  -21.5133
            15  C1y C    23.8000  -13.5800
            16  O1a O    22.6333  -15.5867
            17  C1y C    26.1800  -13.5800
            18  O2x O    25.0133  -12.9267
            19  C1b C    22.6333  -12.9267
            20  O2a O    27.3467  -12.8800
            21  R   R    28.5133  -13.5333
            22  C1c C    19.9733  -17.3600
            23  C1c C    19.9733  -15.9600
            24  O2a O    18.7133  -15.2133
            25  O1a O    18.7133  -18.1067
            26  C1b C    21.1867  -15.2133
            27  N1b N    19.9733  -20.1600
            28  C5a C    19.9733  -21.6067
            29  C1a C    18.7133  -22.3067
            30  O5a O    21.1867  -22.3067
            31  O1a O    27.4400  -15.6333
            32  O1a O    22.6333  -11.5267
            33  O1a O    21.1867  -13.8133
            34  C1z C    17.5000  -14.5133
            35  O2x O    16.3333  -13.8133
            36  C1x C    17.5000  -15.8667
            37  C1y C    15.1200  -14.5133
            38  C1y C    16.3333  -16.5667
            39  C1y C    15.1200  -15.8667
            40  O1a O    16.3333  -17.9200
            41  C1c C    13.9067  -13.7667
            42  C1c C    13.9067  -12.3667
            43  C1b C    12.6467  -11.6200
            44  O1a O    12.6467  -10.1733
            45  O1a O    12.6467  -14.5133
            46  O1a O    15.1200  -11.6200
            47  N1b N    13.9067  -16.5667
            48  C5a C    13.9067  -18.0133
            49  C1a C    12.6467  -18.7133
            50  O5a O    15.1200  -18.7133
            51  C6a C    18.2000  -13.3000
            52  O6a O    19.6000  -13.2996
            53  O6a O    17.4996  -12.0878
BOND        55
            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 #Down
            26   22  25 1 #Down
            27   23  26 1
            28   11  27 1 #Up
            29   27  28 1
            30   28  29 1
            31   28  30 2
            32   13  31 1 #Down
            33   19  32 1
            34   26  33 1
            35   34  35 1
            36   34  36 1
            37   35  37 1
            38   36  38 1
            39   37  39 1
            40   38  40 1 #Down
            41   38  39 1
            42   37  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   41  45 1 #Down
            47   42  46 1 #Up
            48   39  47 1 #Up
            49   47  48 1
            50   48  49 1
            51   48  50 2
            52   34  51 1 #Up
            53   34  24 1 #Down
            54   51  52 2
            55   51  53 1


entry: C04889
name: --- - beta-D-Galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D- galactosaminyl-R
formula: C22H37N2O16R
kcf:
ATOM        41
            1   C1y C     1.7517   -0.2690
            2   C1y C     2.4655    0.1414
            3   C1y C     1.0310    0.1414
            4   O2a O     1.7517   -1.1000
            5   C1y C     2.4655    0.9724
            6   N1b N     3.1828   -0.2690
            7   C1y C     1.0310    0.9724
            8   O1a O     0.3138   -0.2690
            9   C1y C     1.0345   -1.5138
            10  O2x O     1.7517    1.3897
            11  O2a O     3.1828    1.3897
            12  C5a C     3.1828   -1.0966
            13  C1b C     0.3138    1.3897
            14  O2x O     0.3172   -1.0966
            15  C1y C     1.0345   -2.3448
            16  R   R     3.9000    0.9724
            17  C1a C     3.9000   -1.5138
            18  O5a O     2.4690   -1.5138
            19  O2a O    -0.4069    0.9724
            20  C1y C    -0.4034   -1.5138
            21  C1y C     0.3172   -2.7552
            22  O1a O     1.7517   -2.7552
            23  C1y C    -1.1207    1.3966
            24  C1y C    -0.4034   -2.3448
            25  C1b C    -1.1207   -1.0966
            26  O1a O     0.3172   -3.5862
            27  C1y C    -1.8448    0.9897
            28  O2x O    -1.1103    2.2241
            29  O1a O    -1.1207   -2.7552
            30  O1a O    -1.8414   -1.5138
            31  C1y C    -2.5517    1.4103
            32  N1b N    -1.8517    0.1586
            33  C1y C    -1.8241    2.6483
            34  C1y C    -2.5448    2.2414
            35  O1a O    -3.2759    1.0035
            36  C5a C    -2.5724   -0.2448
            37  C1b C    -1.8138    3.4759
            38  O1a O    -3.2586    2.6621
            39  C1a C    -3.2862    0.1759
            40  O5a O    -2.5828   -1.0724
            41  O1a O    -2.5241    3.9000
BOND        43
            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     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   23  19 1 #Up
            23   20  24 1
            24   20  25 1 #Up
            25   21  26 1 #Up
            26   23  27 1
            27   23  28 1
            28   24  29 1 #Up
            29   25  30 1
            30   27  31 1
            31   27  32 1 #Down
            32   28  33 1
            33   31  34 1
            34   31  35 1 #Up
            35   32  36 1
            36   33  37 1 #Up
            37   34  38 1 #Down
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41    7  10 1
            42   21  24 1
            43   33  34 1


entry: C04890
name: --- - N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R
formula: C22H37N2O16R
kcf:
ATOM        41
            1   C1y C    -1.3241   -1.3793
            2   C1y C    -1.3241   -2.1379
            3   O2a O    -0.6759   -1.0035
            4   O2x O    -1.9828   -1.0035
            5   C1y C    -1.9828   -2.5207
            6   N1b N    -0.5897   -2.6966
            7   C1y C    -0.6724   -0.2552
            8   C1y C    -2.6310   -1.3793
            9   C1y C    -2.6310   -2.1379
            10  O1a O    -1.9828   -3.2690
            11  C5a C    -0.5897   -3.4310
            12  C1y C    -0.0138    0.1310
            13  C1y C    -1.3241    0.1310
            14  C1b C    -3.2793   -1.0035
            15  O1a O    -3.2828   -2.5103
            16  C1a C     0.0724   -3.7828
            17  O5a O    -1.2276   -3.8241
            18  C1y C    -0.0138    0.8862
            19  O1a O     0.7172   -0.4310
            20  C1y C    -1.3241    0.8862
            21  O1a O    -1.9724   -0.2414
            22  O1a O    -3.2793   -0.2552
            23  O2a O     0.6345    1.2655
            24  O2x O    -0.6724    1.2621
            25  C1b C    -1.9724    1.2621
            26  C1y C     1.2862    1.6379
            27  O1a O    -1.9724    2.0138
            28  C1y C     1.2862    2.3966
            29  C1y C     1.9345    1.2552
            30  O2x O     1.9345    2.7724
            31  C1b C     0.6345    2.7724
            32  C1y C     2.5931    1.6379
            33  O1a O     1.9345    0.5034
            34  C1y C     2.5931    2.3966
            35  O1a O     0.6345    3.5207
            36  N1b N     3.3276    1.0793
            37  O2a O     3.2414    2.7724
            38  C5a C     3.3276    0.3448
            39  R   R     3.8897    2.3966
            40  C1a C     3.9897   -0.0069
            41  O5a O     2.6897   -0.0483
BOND        43
            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     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 #Down
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   18  23 1 #Up
            23   18  24 1
            24   20  25 1 #Up
            25   26  23 1 #Down
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 1 #Up
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1
            35   32  36 1 #Down
            36   34  37 1 #Up
            37   36  38 1
            38   37  39 1
            39   38  40 1
            40   38  41 2
            41    8   9 1
            42   20  24 1
            43   32  34 1


entry: C04891
name: --- - N-Acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R
formula: C22H37N2O16R
kcf:
ATOM        41
            1   C1y C     1.9793    1.0828
            2   C1y C     1.9793    1.8414
            3   C1y C     2.6276    0.6966
            4   O2a O     1.3276    0.7103
            5   O2x O     2.6276    2.2138
            6   C1b C     1.3310    2.2138
            7   C1y C     3.2862    1.0828
            8   O1a O     2.6276   -0.0517
            9   C1y C     0.6793    0.3310
            10  C1y C     3.2862    1.8414
            11  O1a O     1.3310    2.9655
            12  N1b N     4.0207    0.5207
            13  O2x O     0.0207    0.7069
            14  C1y C     0.6793   -0.4276
            15  O2a O     3.9345    2.2138
            16  C5a C     4.0207   -0.2103
            17  C1y C    -0.6276    0.3310
            18  C1y C     0.0207   -0.8103
            19  O1a O     1.4138   -0.9862
            20  R   R     4.5862    1.8414
            21  C1a C     4.6828   -0.5621
            22  O5a O     3.3828   -0.6069
            23  C1b C    -1.2793    0.7069
            24  C1y C    -0.6276   -0.4276
            25  O1a O     0.0172   -1.5586
            26  O2a O    -1.9655    0.1655
            27  O1a O    -1.2793   -0.8000
            28  C1y C    -2.6138   -0.2138
            29  C1y C    -2.6138   -0.9724
            30  O2x O    -3.2724    0.1621
            31  C1y C    -3.2724   -1.3552
            32  N1b N    -1.8793   -1.5310
            33  C1y C    -3.9207   -0.2138
            34  C1y C    -3.9207   -0.9724
            35  O1a O    -3.2724   -2.1069
            36  C5a C    -1.8793   -2.2655
            37  C1b C    -4.5690    0.1621
            38  O1a O    -4.5724   -1.3448
            39  C1a C    -1.2172   -2.6172
            40  O5a O    -2.5172   -2.6586
            41  O1a O    -4.5690    0.9103
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    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 #Up
            23   17  24 1
            24   18  25 1 #Up
            25   23  26 1
            26   24  27 1 #Up
            27   28  26 1 #Up
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1
            33   31  34 1
            34   31  35 1 #Up
            35   32  36 1
            36   33  37 1 #Up
            37   34  38 1 #Down
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41    7  10 1
            42   18  24 1
            43   33  34 1


entry: C04894
name: --- - UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D- alanyl-D-alanine
formula: C43H70N10O27P2
kcf:
ATOM        82
            1   C1y C     0.9655    1.9552
            2   C1y C     0.9655    1.4034
            3   O2x O     0.4897    2.2276
            4   O2b O     1.4379    2.2276
            5   C1y C     0.4897    1.1241
            6   N1b N     1.4414    1.1310
            7   C1y C     0.0172    1.9552
            8   P1b P     1.9862    2.2276
            9   C1y C     0.0172    1.4034
            10  O2a O     0.4862    0.5793
            11  C5a C     1.4345    0.5069
            12  C1b C    -0.4552    2.2276
            13  O2c O     2.5310    2.2276
            14  O1c O     1.9862    2.7724
            15  O3b O     1.9862    1.6828
            16  O1a O    -0.4586    1.1310
            17  C1c C     0.0138    0.3069
            18  C1a C     1.9207    0.2517
            19  O5a O     0.9759    0.2483
            20  O1a O    -0.4552    2.7724
            21  P1b P     3.0759    2.2276
            22  C5a C     0.0241   -0.1655
            23  C1a C    -0.4586    0.5828
            24  O2b O     3.6241    2.2276
            25  O1c O     3.0793    2.7724
            26  O3b O     3.0759    1.6828
            27  N1b N    -0.6517   -0.5448
            28  O5a O     0.4724   -0.5276
            29  C1b C     3.7414    1.6931
            30  C1c C    -1.1552   -0.7241
            31  C1y C     4.2586    1.5276
            32  C5a C    -1.1552   -1.2138
            33  C1a C    -1.5966   -0.3897
            34  O2x O     4.6966    1.8414
            35  C1y C     4.4345    1.0069
            36  N1b N    -1.8310   -1.4069
            37  O5a O    -0.8069   -1.5621
            38  C1y C     5.1414    1.5172
            39  C1y C     4.9793    1.0069
            40  O1a O     4.1172    0.5621
            41  C1c C    -2.1448   -1.7690
            42  N4y N     5.5690    2.4035
            43  O1a O     5.3035    0.5655
            44  C5a C    -2.5724   -1.4448
            45  C1b C    -2.1379   -2.2828
            46  C8y C     5.1000    2.6862
            47  C8x C     6.0517    2.6862
            48  N1b N    -2.5828   -0.9655
            49  O5a O    -3.0207   -1.7414
            50  C1b C    -1.7172   -2.6379
            51  N4x N     5.1000    3.2379
            52  O5x O     4.6241    2.4138
            53  C8x C     6.0517    3.2379
            54  C1c C    -3.4414   -0.7621
            55  C5a C    -1.8793   -3.1552
            56  C8y C     5.5724    3.5103
            57  C5a C    -3.7724   -1.1931
            58  C1b C    -3.5966   -0.2414
            59  N1b N    -1.4276   -3.6034
            60  O5a O    -2.4138   -3.2828
            61  O5x O     5.5690    4.0552
            62  N1b N    -3.6069   -1.7138
            63  O5a O    -4.2828   -1.0310
            64  C1b C    -3.2621    0.1931
            65  C1c C    -1.0690   -4.1586
            66  C1c C    -3.6138   -2.2483
            67  C1b C    -3.5552    0.6517
            68  C6a C    -0.5138   -4.1586
            69  C1a C    -1.4000   -4.6000
            70  C5a C    -4.1379   -2.4276
            71  C1a C    -3.1552   -2.5586
            72  C1b C    -3.2276    1.0759
            73  O6a O    -0.1966   -3.7138
            74  O6a O    -0.3379   -4.6724
            75  N1b N    -4.5897   -2.1000
            76  O5a O    -4.1379   -2.9724
            77  N1a N    -3.5172    1.5310
            78  C1c C    -5.3345   -2.3862
            79  C6a C    -5.7828   -2.0655
            80  C1a C    -5.3345   -2.9276
            81  O6a O    -5.7828   -1.5207
            82  O6a O    -6.2241   -2.3828
BOND        84
            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 #Down
            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   57  63 2
            63   58  64 1
            64   65  59 1 #Down
            65   66  62 1 #Down
            66   64  67 1
            67   65  68 1
            68   65  69 1
            69   66  70 1
            70   66  71 1
            71   67  72 1
            72   68  73 1
            73   68  74 2
            74   70  75 1
            75   70  76 2
            76   72  77 1
            77   78  75 1 #Down
            78   78  79 1
            79   78  80 1
            80   79  81 1
            81   79  82 2
            82    7   9 1
            83   38  39 1
            84   53  56 1


entry: C04895
formula: C9H16N5O13P3
name:
--- 
- 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate
- 6-(L-erythro-1,2-Dihydroxypropyl 3-triphosphate)-7,8-dihydropterin
- 6-[(1S,2R)-1,2-Dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin

kcf:
ATOM        30
            1   C8y C    10.2422  -10.4095
            2   C8y C    10.2457   -9.5819
            3   N1x N    10.9595  -10.8302
            4   N5x N     9.5284  -10.8267
            5   N2x N    10.9664   -9.1716
            6   C8y C     9.5284   -9.1681
            7   C1x C    11.6802  -10.4164
            8   C8y C     8.8078  -10.4095
            9   C2y C    11.6836   -9.5853
            10  N4x N     8.8078   -9.5819
            11  O5x O     9.5284   -8.3371
            12  N1a N     8.0905  -10.8267
            13  C1c C    12.3905   -9.1716
            14  C1c C    13.1078   -9.5819
            15  O1a O    12.3871   -8.3440
            16  C1b C    13.8250   -9.1681
            17  O1a O    13.1112  -10.4095
            18  O2b O    14.5422   -9.5750
            19  P1b P    15.3698   -9.5750
            20  O2c O    16.2009   -9.5750
            21  O1c O    15.3664   -8.7474
            22  O3b O    15.3664  -10.4060
            23  P1b P    17.0284   -9.5750
            24  O2c O    17.8595   -9.5750
            25  O1c O    17.0250   -8.7474
            26  O3b O    17.0250  -10.4060
            27  P1b P    18.6871   -9.5750
            28  O1c O    19.5181   -9.5750
            29  O1c O    18.6836   -8.7474
            30  O3b O    18.6836  -10.4060
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1 #Down
            15   14  16 1
            16   14  17 1 #Up
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 2
            30    7   9 1
            31    8  10 1


entry: C04896
formula: C15H25N5O15P2
name:
--- 
- 5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)- imidazole-4-carboxamide
- N-(5'-Phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)- 4-imidazolecarboxamide
- N-(5'-Phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4- imidazolecarboxamide
- Phosphoribosyl-formimino-AICAR-phosphate
- 1-(5-Phosphoribosyl)-5-[(5- phosphoribosylamino)methylideneamino]imidazole-4-carboxamide

kcf:
ATOM        37
            1   N4y N    14.9533  -15.9110
            2   C1y C    14.0012  -17.1217
            3   C8y C    16.3279  -15.9110
            4   C8x C    14.5372  -14.5996
            5   O2x O    12.8851  -16.3210
            6   C1y C    13.5786  -18.4331
            7   C8y C    16.7567  -14.5996
            8   N2b N    17.1350  -17.0207
            9   N5x N    15.6405  -13.7988
            10  C1y C    11.7879  -17.1217
            11  C1y C    12.2041  -18.4331
            12  O1a O    14.3858  -19.5429
            13  C5a C    18.0555  -14.1708
            14  C2b C    18.5031  -17.0145
            15  C1b C    10.4827  -16.6929
            16  O1a O    11.3908  -19.5366
            17  N1a N    19.0769  -15.0850
            18  O5a O    18.4029  -12.9677
            19  N1b N    19.2850  -18.3828
            20  O2b O    10.2053  -15.3498
            21  C1y C    21.0109  -19.4124
            22  P1b P     8.8244  -15.3436
            23  O2x O    22.1080  -18.6117
            24  C1y C    21.4207  -20.7240
            25  O1c O     7.4563  -15.3436
            26  O1c O     8.8244  -13.9753
            27  O3b O     8.8182  -16.7181
            28  C1y C    23.2240  -19.4124
            29  C1y C    22.8016  -20.7240
            30  O1a O    20.6135  -21.8273
            31  C1b C    24.5292  -18.9838
            32  O1a O    23.6085  -21.8337
            33  O2b O    25.5506  -19.8916
            34  P1b P    26.9189  -19.8916
            35  O1c O    28.2872  -19.8916
            36  O1c O    26.9189  -18.5233
            37  O3b O    26.9825  -21.2662
BOND        39
            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 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   21  19 1 #Down
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   28  31 1 #Down
            31   29  32 1 #Up
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 1
            36   34  37 2
            37    7   9 1
            38   10  11 1
            39   28  29 1


entry: C04898
name: --- - Oligosaccharides with terminal 4-deoxy-6-methyl-alpha-D-galact-4-enuronosyl groups
formula: C7H9O5(C12H20O10)n
kcf:
ATOM        35
            1   C1y C    -0.7448   -0.4931
            2   C1y C    -0.7448    0.3241
            3   O2a O    -1.8310   -1.0586
            4   C1y C    -0.0448   -0.9069
            5   O2x O    -0.0448    0.7276
            6   C1b C    -1.4414    0.7276
            7   C1y C    -2.6828   -1.6103
            8   C1y C     0.6621   -0.4931
            9   O1a O    -0.0586   -1.7483
            10  C1y C     0.6621    0.3241
            11  O1a O    -1.4414    1.5345
            12  O2x O    -3.3897   -1.2069
            13  C1y C    -2.6828   -2.4241
            14  O1a O     1.3724   -0.9103
            15  O2a O     1.3586    0.7310
            16  C2y C    -4.0897   -1.6103
            17  C1y C    -3.3897   -2.8345
            18  O1a O    -1.9862   -2.8241
            19  C1y C     2.0621    1.1310
            20  C2x C    -4.0897   -2.4241
            21  C5a C    -4.7862   -1.2069
            22  O1a O    -3.3862   -3.7724
            23  C1y C     2.0621    1.9483
            24  C1y C     2.7621    0.7207
            25  C1a C    -4.7862   -0.3966
            26  O5a O    -5.4862   -1.6103
            27  O2x O     2.7621    2.3483
            28  C1b C     1.3276    2.3759
            29  C1y C     3.4724    1.1310
            30  O1a O     2.7621   -0.1931
            31  C1y C     3.4724    1.9483
            32  O1a O     1.3655    3.1552
            33  O1a O     4.2793    0.6897
            34  O1a O     4.1655    2.3517
            35  Z   *     5.3724    2.3483
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 2
            20   16  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   21  25 1
            25   21  26 2
            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 #Down
            34   34  35 1
            35    8  10 1
            36   17  20 1
            37   29  31 1


entry: C04899
name: --- - (6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate
formula: C21H33N7O18P3
kcf:
ATOM        49
            1   C1y C     4.0655   -0.6172
            2   N4y N     4.2517    0.6172
            3   C1y C     3.8414   -1.3103
            4   O2x O     3.4552   -0.1759
            5   C8y C     3.5483    0.8379
            6   C8x C     4.6759    1.2207
            7   C1y C     3.0897   -1.3103
            8   O2b O     4.2759   -1.9103
            9   C1y C     2.8552   -0.6034
            10  C8y C     3.5448    1.5793
            11  N5x N     2.9035    0.4655
            12  N5x N     4.2414    1.8069
            13  O1a O     2.6655   -1.9138
            14  P1b P     5.0724   -1.9069
            15  C1b C     2.1552   -0.3862
            16  C8y C     2.8931    1.9552
            17  C8x C     2.2517    0.8241
            18  O1c O     5.0759   -2.7310
            19  O1c O     5.8138   -1.9035
            20  O3b O     5.0724   -1.0759
            21  O2b O     1.5621   -0.3586
            22  N5x N     2.2483    1.5759
            23  N1a N     2.8931    2.6897
            24  P1b P     0.7621   -0.3586
            25  O2c O    -0.2345   -0.3586
            26  O1c O     0.7621   -1.2207
            27  O3b O     0.7655    0.4724
            28  P1b P    -1.1621   -0.3586
            29  O2b O    -1.9586   -0.3621
            30  O1c O    -1.1586   -1.1828
            31  O3b O    -1.1621    0.4759
            32  C1b C    -2.7310   -0.3517
            33  C1y C    -3.4207   -0.5931
            34  O2x O    -4.0345   -0.1862
            35  C1y C    -3.6138   -1.3483
            36  C1y C    -4.6276   -0.6517
            37  C1y C    -4.3828   -1.3655
            38  O1a O    -2.9414   -2.1517
            39  N2y N    -5.1000    0.4586 #+
            40  O1a O    -4.7966   -1.9448
            41  C2x C    -4.5310    0.8759
            42  C1y C    -5.8103    0.7966
            43  C2y C    -4.5276    1.6172
            44  C1x C    -5.8138    1.5448
            45  O1a O    -6.4621    0.4655
            46  C1x C    -5.1897    1.9517
            47  C5a C    -3.9103    2.0276
            48  N1a N    -3.9138    2.6828
            49  O5a O    -3.2483    1.6931
BOND        53
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 2
            17   14  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   33  32 1 #Down
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Up
            38   36  39 1 #Down
            39   37  40 1 #Up
            40   39  41 1
            41   39  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 1 #Up
            45   43  46 1
            46   43  47 1
            47   47  48 1
            48   47  49 2
            49    7   9 1
            50   10  12 1
            51   17  22 1
            52   36  37 1
            53   44  46 1


entry: C04900
name: --- - Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D- glucuronide
formula: C33H34O24
kcf:
ATOM        57
            1   C8y C     3.3074  -27.0325
            2   C8y C     3.3040  -27.8498
            3   O2x O     4.0178  -26.6291
            4   C8x C     2.6109  -26.6256
            5   C8y C     4.0109  -28.2567
            6   C8y C     2.6109  -28.2532
            7   C8y C     4.7178  -27.0360
            8   C8y C     1.9005  -27.0325
            9   C8x C     4.7143  -27.8532
            10  O5x O     4.0074  -29.0670
            11  C8x C     1.9005  -27.8498
            12  O1a O     2.6109  -29.0636
            13  O2a O     1.1971  -26.6222
            14  C1y C     0.3454  -27.0498
            15  C1y C     0.3454  -27.8601
            16  O2x O    -0.3546  -26.6429
            17  O2a O     1.0350  -28.4325
            18  C1y C    -0.3546  -28.2705
            19  C1y C    -1.0615  -27.0498
            20  C1y C     1.0350  -29.6532
            21  C1y C    -1.0615  -27.8601
            22  O1a O    -0.3512  -29.0808
            23  C6a C    -1.7615  -26.6429
            24  C1y C     1.7385  -30.0567
            25  O2x O     0.3316  -30.0567
            26  O1a O    -1.7615  -28.2705
            27  O6a O    -2.4684  -27.0463
            28  C1y C     1.7385  -30.8739
            29  O1a O     2.4419  -29.6532
            30  C1y C     0.3316  -30.8739
            31  C1y C     1.0350  -31.2774
            32  O1a O     2.4419  -31.2774
            33  C6a C    -0.3719  -31.2774
            34  O1a O     1.0350  -32.0912
            35  C8y C     5.4247  -26.6360
            36  C8x C     6.1212  -27.0463
            37  C8x C     5.4247  -25.8257
            38  C8y C     6.8281  -26.6429
            39  C8x C     6.1316  -25.4222
            40  C8y C     6.8316  -25.8325
            41  O2a O     7.5385  -25.4257
            42  O6a O    -1.0852  -30.8629
            43  O6a O    -0.3742  -32.1024
            44  O6a O    -1.7582  -25.8179
            45  O1a O     7.5407  -27.0588
            46  C1y C     8.2500  -25.0083
            47  O2x O     8.9672  -25.4158
            48  C1y C     9.6787  -24.9985
            49  C1y C     9.6730  -24.1736
            50  C1y C     8.9558  -23.7661
            51  C1y C     8.2443  -24.1835
            52  C6a C    10.3960  -25.4060
            53  O6a O    10.4017  -26.2310
            54  O6a O    11.1076  -24.9886
            55  O1a O    10.3846  -23.7562
            56  O1a O     8.9501  -22.9411
            57  O1a O     7.5270  -23.7759
BOND        62
            1    18  22 1 #Up
            2    19  23 1 #Up
            3    20  24 1
            4    20  25 1
            5    21  26 1 #Down
            6    23  27 2
            7    24  28 1
            8    24  29 1 #Down
            9    25  30 1
            10   28  31 1
            11   28  32 1 #Up
            12   30  33 1 #Up
            13   31  34 1 #Down
            14    7   9 2
            15    8  11 1
            16   19  21 1
            17   30  31 1
            18    7  35 1
            19    1   2 2
            20    1   3 1
            21    1   4 1
            22    2   5 1
            23    2   6 1
            24    3   7 1
            25   35  36 2
            26   35  37 1
            27   36  38 1
            28   37  39 2
            29   38  40 2
            30   40  41 1
            31   39  40 1
            32   33  42 1
            33    4   8 2
            34   33  43 2
            35    5   9 1
            36   23  44 1
            37    5  10 2
            38   38  45 1
            39   46  41 1 #Up
            40    6  11 2
            41    6  12 1
            42    8  13 1
            43   14  13 1 #Up
            44   14  15 1
            45   46  47 1
            46   47  48 1
            47   48  49 1
            48   49  50 1
            49   50  51 1
            50   51  46 1
            51   14  16 1
            52   48  52 1 #Up
            53   15  17 1 #Down
            54   52  53 1
            55   15  18 1
            56   52  54 2
            57   16  19 1
            58   49  55 1 #Down
            59   20  17 1 #Up
            60   50  56 1 #Up
            61   18  21 1
            62   51  57 1 #Down


entry: C04901
name: --- - alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D- galactosaminyl-R
formula: C25H41N2O19R
kcf:
ATOM        47
            1   O2a O    27.3386  -21.6303
            2   C1y C    27.3386  -20.2721
            3   C1y C    28.5096  -19.5696
            4   C1y C    26.1210  -19.5696
            5   C1y C    28.5096  -18.2113
            6   O1a O    29.7273  -20.2721
            7   C1y C    26.1210  -18.2113
            8   O1a O    25.1843  -20.4127
            9   O2a O    29.6805  -17.5088
            10  O2x O    27.3386  -17.5088
            11  C1b C    24.9500  -17.5088
            12  C1y C    29.7273  -16.1506
            13  O1a O    24.9500  -16.1506
            14  C1y C    30.8982  -15.4481
            15  C1y C    28.5096  -15.4481
            16  C1y C    30.8982  -14.0899
            17  N1b N    32.1159  -16.2442
            18  C1y C    28.5096  -14.0899
            19  O1a O    27.3386  -16.1037
            20  O2x O    29.7273  -13.3874
            21  O2a O    32.0691  -13.3874
            22  C5a C    32.1159  -17.6025
            23  C1b C    27.3386  -13.3874
            24  R   R    33.6147  -14.1366
            25  O5a O    30.9450  -18.3051
            26  C1a C    33.2868  -18.3051
            27  O1a O    27.3386  -12.0291
            28  C1z C    25.8868  -22.7544
            29  O2x O    24.7159  -22.0519
            30  C1x C    25.8868  -24.1126
            31  C6a C    27.0576  -23.3633
            32  C1y C    23.4982  -22.7544
            33  C1y C    24.7159  -24.8151
            34  O6a O    28.2286  -22.6607
            35  O6a O    27.0576  -24.7683
            36  C1y C    23.4982  -24.1126
            37  O1a O    24.7159  -26.1734
            38  C1c C    22.2804  -22.0050
            39  C1c C    22.2804  -20.5999
            40  C1b C    21.0159  -19.8506
            41  O1a O    21.0159  -18.3987
            42  O1a O    21.0159  -22.7544
            43  O1a O    23.4982  -19.8506
            44  N1b N    22.2804  -24.8151
            45  C5a C    22.2804  -26.2670
            46  C1a C    21.0159  -26.9696
            47  O5a O    23.4982  -26.9696
BOND        49
            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 #Up
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 1
            22   18  23 1 #Up
            23   21  24 1
            24   22  25 2
            25   22  26 1
            26   23  27 1
            27    7  10 1
            28   18  20 1
            29   28  29 1
            30   28   1 1 #Down
            31   28  30 1
            32   28  31 1 #Up
            33   29  32 1
            34   30  33 1
            35   31  34 1
            36   31  35 2
            37   32  36 1
            38   33  37 1 #Down
            39   33  36 1
            40   32  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   38  42 1 #Down
            45   39  43 1 #Up
            46   36  44 1 #Up
            47   44  45 1
            48   45  46 1
            49   45  47 2


entry: C04902
name: --- - beta-D-Galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D- galactosaminyl-R
formula: C22H37N2O16R
kcf:
ATOM        41
            1   O2a O     6.8419  -11.9932
            2   C1y C     9.4999  -13.6220
            3   C1y C    10.2168  -13.2025
            4   O2a O     9.5165  -14.6620
            5   C1y C     8.7932  -13.2025
            6   C1y C    10.2168  -12.3772
            7   N1b N    11.1884  -13.5867
            8   C1y C     8.8065  -15.0711
            9   C1y C     8.7932  -12.3772
            10  O1a O     8.0832  -13.6082
            11  O2x O     9.4999  -11.9714
            12  O2a O    10.9401  -11.8930
            13  C5a C    11.1884  -14.4017
            14  O2x O     8.0930  -14.6620
            15  C1y C     8.8065  -15.8964
            16  C1b C     8.0832  -11.9714
            17  R   R    11.6293  -12.3737
            18  C1a C    10.4859  -14.8109
            19  O5a O    11.8984  -14.8074
            20  C1y C     7.3829  -15.0711
            21  C1y C     8.0930  -16.3125
            22  O1a O     9.5165  -16.2980
            23  C1y C     7.3829  -15.8964
            24  C1b C     6.6805  -14.6620
            25  O1a O     8.0895  -17.1233
            26  O1a O     6.6770  -16.2980
            27  O1a O     6.6805  -13.8470
            28  O1a O     3.9351  -10.2764
            29  C1y C     4.3387  -13.0474
            30  C1y C     5.1603  -12.9255
            31  C1y C     3.8395  -12.3946
            32  C1y C     5.4681  -12.1598
            33  N1b N     5.5916  -13.4187
            34  C1y C     4.1473  -11.6289
            35  O1a O     3.0294  -12.5062
            36  O2x O     4.9543  -11.5159
            37  C5a C     5.2877  -14.1749
            38  C1b C     3.6399  -10.9875
            39  C1a C     4.4832  -14.2926
            40  O5a O     5.7951  -14.8162
            41  O1a O     4.0285  -13.8119
BOND        43
            1     9  16 1 #Up
            2    12  17 1
            3    13  18 1
            4    13  19 2
            5    14  20 1
            6    15  21 1
            7    15  22 1 #Down
            8    16   1 1
            9    20  23 1
            10   20  24 1 #Up
            11   21  25 1 #Up
            12   23  26 1 #Up
            13   24  27 1
            14    9  11 1
            15   21  23 1
            16    2   3 1
            17    2   4 1 #Up
            18    2   5 1
            19    3   6 1
            20    3   7 1 #Down
            21    8   4 1 #Up
            22    5   9 1
            23    5  10 1 #Up
            24    6  11 1
            25    6  12 1 #Either
            26    7  13 1
            27    8  14 1
            28   29  30 1
            29   29  31 1
            30   30  32 1
            31   30  33 1 #Down
            32   31  34 1
            33   31  35 1 #Down
            34   32  36 1
            35   32   1 1 #Up
            36   33  37 1
            37   34  38 1 #Up
            38   37  39 1
            39   37  40 2
            40   38  28 1
            41   34  36 1
            42    8  15 1
            43   29  41 1 #Up


entry: C04903
formula: C27H43N2O24R(C2H2NOR)n
name:
--- 
- 3-beta-D-Glucuronosyl-3-beta-D-galactosyl-4-beta-D-galactosyl-O- beta-D-xylosylprotein
- beta-D-Glucuronyl-1,3-D-galactosylproteoglycan

kcf:
ATOM        59
            1   C1y C     1.1662  -13.6059
            2   C1y C     1.1662  -14.4206
            3   O2x O     0.4606  -13.2058
            4   C1y C     0.4606  -14.8395
            5   O1a O     2.0943  -14.8575
            6   C1y C    -0.2381  -13.6059
            7   O2a O     0.4606  -15.6322
            8   C1y C    -0.2381  -14.4206
            9   C1b C    -0.9327  -13.2058
            10  C1y C    -0.2381  -16.0434
            11  O1a O    -0.9327  -14.8174
            12  O1a O    -0.9327  -12.3978
            13  O2x O    -0.9437  -15.6398
            14  C1y C    -0.2381  -16.8547
            15  C1y C    -1.6390  -16.0434
            16  C1y C    -0.9437  -17.2659
            17  O1a O     0.7515  -17.2770
            18  C1y C    -1.6390  -16.8547
            19  C6a C    -2.3336  -15.6398
            20  O1a O    -0.9514  -18.0662
            21  O1a O    -2.3371  -17.2590
            22  O6a O    -2.3336  -14.8395
            23  O6a O    -3.0323  -16.0434
            24  O2a O     1.8790  -13.1906
            25  C1y C     1.1803  -11.9758
            26  C1y C     1.1803  -11.1568
            27  C1y C     1.8790  -12.3828
            28  O2x O     1.8790  -10.7566
            29  C1b C     0.4816  -10.7566
            30  C1y C     2.5846  -11.9758
            31  C1y C     2.5846  -11.1568
            32  O1a O     0.4816   -9.9487
            33  O1a O     3.3926  -12.4194
            34  O2a O     3.2833  -10.7531
            35  C1y C     3.9820  -10.3488
            36  C1y C     4.6732  -10.7677
            37  C1x C     3.9820   -9.5417
            38  C1y C     5.3863  -10.3488
            39  O1a O     4.6876  -11.6115
            40  O2x O     4.6732   -9.1339
            41  C1y C     5.3863   -9.5417
            42  O1a O     6.0850  -10.7531
            43  O2a O     6.0740   -9.1339
            44  C1c C     6.0740   -8.3260
            45  C5a C     6.7727   -7.9259
            46  N1a N     5.3788   -7.9259
            47  N1b N     7.8384   -8.4352
            48  O5a O     6.7727   -7.1145
            49  C1c C     8.9047   -7.9880
            50  C5a C     9.5992   -8.3883
            51  R   R     8.9047   -7.1802
            52  N1b N    10.7237   -8.0240
            53  O5a O     9.5992   -9.1961
            54  C1c C    11.8081   -8.4753
            55  C6a C    12.4991   -8.0717
            56  R   R    11.8081   -9.2797
            57  O6a O    13.1978   -8.4753
            58  O6a O    12.5102   -7.2492
            59  O1a O     0.4651  -12.3869
BOND        62
            1     8  11 1 #Up
            2     9  12 1
            3    10  13 1
            4    10  14 1
            5    13  15 1
            6    14  16 1
            7    14  17 1 #Down
            8    15  18 1
            9    15  19 1 #Up
            10   16  20 1 #Up
            11   18  21 1 #Down
            12   19  22 1
            13   19  23 2
            14    6   8 1
            15   16  18 1
            16    1  24 1 #Up
            17    1   2 1
            18    1   3 1
            19    2   4 1
            20    2   5 1 #Down
            21    3   6 1
            22    4   7 1 #Up
            23    4   8 1
            24    6   9 1 #Up
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   27  24 1 #Up
            31   28  31 1
            32   29  32 1
            33   30  33 1 #Down
            34   31  34 1 #Up
            35   35  34 1 #Down
            36   35  36 1
            37   35  37 1
            38   36  38 1
            39   36  39 1 #Up
            40   37  40 1
            41   38  41 1
            42   38  42 1 #Down
            43   41  43 1 #Up
            44   44  43 1 #Down
            45   44  45 1
            46   44  46 1
            47   45  47 1
            48   45  48 2
            49   47  49 1
            50   49  50 1
            51   49  51 1 #Up
            52   50  52 1
            53   50  53 2
            54   52  54 1
            55   54  55 1
            56   54  56 1 #Down
            57   55  57 1
            58   55  58 2
            59   30  31 1
            60   40  41 1
            61   10   7 1 #Up
            62   25  59 1 #Up


entry: C04904
name: --- - N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysyl-D-alanine
formula: C37H61N7O21
kcf:
ATOM        65
            1   C1y C    -0.9345    3.0448
            2   C1y C    -0.2862    2.6621
            3   O2a O    -2.0552    2.3000
            4   C1y C    -0.9345    3.8034
            5   C1y C     0.3724    3.0448
            6   O2a O    -0.2862    1.9103
            7   C1y C    -3.3690    1.9241
            8   O2x O    -0.2862    4.1793
            9   C1b C    -1.5828    4.1793
            10  C1y C     0.3724    3.8034
            11  N1b N     1.0345    2.8345
            12  C1c C    -0.9379    1.5379
            13  C1y C    -3.3690    1.1655
            14  O2x O    -4.0276    2.3000
            15  O1a O    -1.5828    4.9276
            16  O1a O     1.0207    4.1793
            17  C5a C     1.0345    2.0241
            18  C5a C    -0.9379    0.8517
            19  C1a C    -1.5724    1.7276
            20  C1y C    -4.0276    0.7828
            21  N1b N    -2.7483    0.7069
            22  C1y C    -4.6759    1.9241
            23  C1a C     1.7000    1.6724
            24  O5a O     0.4000    1.6690
            25  N1b N    -0.3448    0.4069
            26  O5a O    -1.6069    0.3966
            27  C1y C    -4.6759    1.1655
            28  O1a O    -4.0276    0.0310
            29  C5a C    -2.7483   -0.0690
            30  C1b C    -5.3241    2.3000
            31  C1c C    -0.3414   -0.3690
            32  O1a O    -5.3276    0.7931
            33  C1a C    -3.3138   -0.4931
            34  O5a O    -2.0655   -0.3793
            35  O1a O    -5.3241    3.0483
            36  C5a C     0.3793   -0.6138
            37  C1a C    -0.9724   -0.7931
            38  N1b N     0.7655    0.1931
            39  O5a O     0.3793   -1.3621
            40  C1c C     1.7931   -0.1000
            41  C1b C     2.2276   -0.7069
            42  C6a C     2.0241    0.6034
            43  C1b C     1.9931   -1.4138
            44  O6a O     2.7621    0.6207
            45  O6a O     1.5759    1.2034
            46  C5a C     2.5862   -1.8690
            47  N1b N     2.3552   -2.6241
            48  O5a O     3.2862   -1.5931
            49  C1c C     2.4483   -3.3793
            50  C1b C     1.8345   -3.8034
            51  C5a C     3.1552   -3.6276
            52  C1b C     1.1276   -3.5448
            53  N1b N     3.7690   -3.1931
            54  O5a O     3.1552   -4.3655
            55  C1b C     0.6483   -4.1241
            56  C1c C     4.8966   -2.7103
            57  C1c C    -0.0414   -3.8724
            58  C6a C     5.5069   -3.1655
            59  C1a C     4.9103   -1.9207
            60  C6a C    -0.2379   -3.1483
            61  N1a N    -0.5207   -4.4414
            62  O6a O     5.5138   -3.9000
            63  O6a O     6.1241   -2.7414
            64  O6a O     0.2931   -2.6207
            65  O6a O    -0.9621   -2.9586
BOND        66
            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    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1 #Down
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 1 #Down
            21   14  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   18  26 2
            26   20  27 1
            27   20  28 1 #Up
            28   21  29 1
            29   22  30 1 #Up
            30   31  25 1 #Down
            31   27  32 1 #Down
            32   29  33 1
            33   29  34 2
            34   30  35 1
            35   31  36 1
            36   31  37 1
            37   36  38 1
            38   36  39 2
            39   40  38 1 #Up
            40   40  41 1
            41   40  42 1
            42   41  43 1
            43   42  44 1
            44   42  45 2
            45   43  46 1
            46   46  47 1
            47   46  48 2
            48   49  47 1 #Down
            49   49  50 1
            50   49  51 1
            51   50  52 1
            52   51  53 1
            53   51  54 2
            54   52  55 1
            55   56  53 1 #Down
            56   55  57 1
            57   56  58 1
            58   56  59 1
            59   57  60 1
            60   57  61 1
            61   58  62 1
            62   58  63 2
            63   60  64 1
            64   60  65 2
            65    8  10 1
            66   22  27 1


entry: C04905
name: --- - 1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide
formula: C14H19N4O. Br
kcf:
ATOM        20
            1   N5y N    16.6661  -14.9530 #+
            2   C8y C    17.3867  -14.5323
            3   C1b C    16.6523  -15.7737
            4   C8x C    15.9523  -14.5323
            5   C8y C    17.3867  -13.7047
            6   C1a C    18.0936  -14.9392
            7   C8y C    15.9316  -16.1703
            8   C8x C    15.9523  -13.7047
            9   C8x C    16.6661  -13.2909
            10  C1b C    18.0936  -13.2909
            11  C8y C    15.9178  -16.9944
            12  C8x C    15.2212  -15.7392
            13  C1b C    18.8040  -13.7013
            14  N5x N    15.1867  -17.3909
            15  N1a N    16.6212  -17.4151
            16  N5x N    14.4798  -16.1013
            17  C8y C    14.4798  -16.9599
            18  C1a C    13.7592  -17.3496
            19  O1a O    19.5186  -13.2890
            20  X   Br   18.3247  -16.7289 #3-
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     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   12  16 2
            16   14  17 2
            17   17  18 1
            18    8   9 2
            19   16  17 1
            20   13  19 1


entry: C04906
formula: C22H37N2O16R
name:
--- 
- N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)- alpha-D-mannosyl-R
- 2,6-Bis(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R

kcf:
ATOM        41
            1   C1y C    12.1021   -5.2558
            2   C1y C    12.8257   -4.8463
            3   O2x O    12.1048   -6.0893
            4   C1y C    13.5450   -5.2658
            5   C1y C    12.8150   -6.4996
            6   C1y C    13.5351   -6.0879
            7   O1a O    14.2560   -4.8593
            8   O1a O    14.2419   -6.5066
            9   C1b C    12.8076   -7.3196
            10  O1a O    13.5174   -7.7305
            11  N1b N    12.8271   -4.0184
            12  C5a C    13.5428   -3.5989
            13  C1a C    13.5369   -2.7688
            14  O5a O    14.2607   -4.0072
            15  O2a O    11.3836   -4.8412
            16  C1y C    10.6763   -4.4397
            17  C1y C     9.9552   -4.8592
            18  C1y C    10.6763   -3.6102
            19  C1y C     9.2444   -4.4397
            20  O1a O     9.9559   -5.6741
            21  O2x O     9.9552   -3.2003
            22  O2a O    11.3829   -3.1969
            23  C1y C     9.2444   -3.6102
            24  O1a O     8.5344   -4.8454
            25  C1b C     8.5344   -3.2003
            26  O2a O     7.8236   -3.6102
            27  C1y C     7.1128   -4.0228
            28  C1y C     7.1128   -4.8523
            29  O2x O     6.3917   -3.6171
            30  C1y C     6.3917   -5.2802
            31  C1y C     5.6809   -4.0228
            32  C1y C     5.6809   -4.8523
            33  O1a O     6.3917   -6.0951
            34  C1b C     4.9742   -3.6171
            35  O1a O     4.9708   -5.2622
            36  R   R    12.0950   -3.6079
            37  N1b N     7.8336   -5.2670
            38  C5a C     7.8292   -6.1000
            39  O5a O     7.1038   -6.5085
            40  C1a C     8.5459   -6.5162
            41  O1a O     4.2651   -4.0256
BOND        43
            1     3   5 1
            2    12  13 1
            3     4   6 1
            4    12  14 2
            5     4   7 1 #Up
            6     1  15 1 #Up
            7     6   8 1 #Down
            8     5   6 1
            9     5   9 1 #Up
            10   16  15 1 #Up
            11   16  17 1
            12   16  18 1
            13   17  19 1
            14   17  20 1 #Up
            15   18  21 1
            16   18  22 1 #Down
            17   19  23 1
            18   19  24 1 #Down
            19   23  25 1 #Up
            20   25  26 1
            21   27  26 1 #Up
            22   27  28 1
            23   27  29 1
            24   28  30 1
            25   29  31 1
            26   30  32 1
            27   30  33 1 #Up
            28   31  34 1 #Up
            29   32  35 1 #Down
            30   21  23 1
            31   31  32 1
            32    1   2 1
            33   22  36 1
            34    9  10 1
            35   28  37 1 #Down
            36    1   3 1
            37   37  38 1
            38    2  11 1 #Down
            39   38  39 2
            40    2   4 1
            41   38  40 1
            42   11  12 1
            43   34  41 1


entry: C04907
name: --- - alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-glycoprotein
formula: C25H41N2O19R
kcf:
ATOM        47
            1   O2a O    17.9200  -20.1600
            2   C1y C    17.9200  -18.8533
            3   C1y C    19.1333  -18.1533
            4   C1y C    16.7067  -18.1533
            5   C1y C    19.1333  -16.7533
            6   O1a O    20.3467  -18.8067
            7   C1y C    16.7067  -16.7533
            8   O1a O    15.6800  -18.9933
            9   O2a O    20.3467  -16.0533
            10  O2x O    17.9200  -16.0533
            11  C1b C    15.5400  -16.0533
            12  C1y C    21.5133  -15.3533
            13  C1y C    21.5133  -13.9533
            14  C1y C    22.7267  -16.0533
            15  O2x O    22.7267  -13.2533
            16  C1b C    20.3467  -13.2533
            17  C1y C    23.9400  -15.3533
            18  O1a O    22.7267  -17.4533
            19  C1y C    23.9400  -13.9533
            20  N1b N    25.0600  -16.1467
            21  O2a O    25.1533  -13.2533
            22  C5a C    25.0600  -17.5467
            23  C1a C    26.2733  -18.2467
            24  O5a O    23.8467  -18.2467
            25  O1a O    19.1333  -13.9533
            26  O1a O    14.3267  -16.7533
            27  R   R    26.5533  -13.2533
            28  C1z C    16.4733  -21.2800
            29  O2x O    15.3067  -20.5800
            30  C1x C    16.4733  -22.6333
            31  C6a C    17.6400  -21.8867
            32  C1y C    14.0933  -21.2800
            33  C1y C    15.3067  -23.3333
            34  O6a O    18.8067  -21.1867
            35  O6a O    17.6400  -23.2867
            36  C1y C    14.0933  -22.6333
            37  O1a O    15.3067  -24.6867
            38  C1c C    12.8800  -20.5333
            39  C1c C    12.8800  -19.1333
            40  C1b C    11.6200  -18.3867
            41  O1a O    11.6200  -16.9400
            42  O1a O    11.6200  -21.2800
            43  O1a O    14.0933  -18.3400
            44  N1b N    12.8800  -23.3333
            45  C5a C    12.8800  -24.7800
            46  C1a C    11.6200  -25.4800
            47  O5a O    14.0933  -25.4800
BOND        49
            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   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Up
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   17  20 1 #Down
            20   19  21 1 #Up
            21    7  10 1
            22   17  19 1
            23   20  22 1
            24   22  23 1
            25   22  24 2
            26   16  25 1
            27   11  26 1
            28   21  27 1
            29   28  29 1
            30   28   1 1 #Down
            31   28  30 1
            32   28  31 1 #Up
            33   29  32 1
            34   30  33 1
            35   31  34 1
            36   31  35 2
            37   32  36 1
            38   33  37 1 #Down
            39   33  36 1
            40   32  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   38  42 1 #Down
            45   39  43 1 #Up
            46   36  44 1 #Up
            47   44  45 1
            48   45  46 1
            49   45  47 2


entry: C04908
name: --- - 1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide
formula: C14H18N3O2. Br
kcf:
ATOM        20
            1   N5y N    16.6889  -14.9482 #+
            2   C8y C    17.4096  -14.5309
            3   C1b C    16.6751  -15.7689
            4   C8x C    15.9786  -14.5309
            5   C8y C    17.4096  -13.6999
            6   C1a C    18.1165  -14.9378
            7   C8y C    15.9579  -16.1654
            8   C8x C    15.9786  -13.6999
            9   C8x C    16.6889  -13.2930
            10  C1b C    18.1165  -13.2861
            11  C8y C    15.9406  -16.9930
            12  C8x C    15.2475  -15.7344
            13  C1b C    18.8303  -13.6964
            14  N5x N    15.2096  -17.3861
            15  O1a O    16.6475  -17.4137
            16  N5x N    14.5061  -16.0999
            17  C8y C    14.5027  -16.9551
            18  C1a C    13.7820  -17.3482
            19  O1a O    19.5440  -13.2825
            20  X   Br   18.1199  -16.6206 #3-
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     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   12  16 2
            16   14  17 2
            17   17  18 1
            18    8   9 2
            19   16  17 1
            20   13  19 1


entry: C04909
name: --- - alpha-D-Glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O- alkyl-2-O-acylglycerol
formula: C22H36O19R2
kcf:
ATOM        43
            1   C1y C    -0.1517   -0.0483
            2   O2x O    -0.8517    0.3517
            3   O2a O     0.5345    0.3517
            4   C1y C    -0.1517   -0.8483
            5   C1y C    -1.5379   -0.0483
            6   C1b C     1.2207    0.7448
            7   C1y C    -0.8517   -1.2586
            8   O1a O     0.9138   -1.2690
            9   C1b C    -2.2241    0.3517
            10  C1y C    -1.5379   -0.8483
            11  C1y C     1.9069    0.3517
            12  O1a O    -0.8552   -2.0483
            13  O2a O    -2.9103   -0.0483
            14  O1a O    -2.4414   -1.0483
            15  O2x O     2.5931    0.7448
            16  C1y C     1.9069   -0.4552
            17  C1y C    -3.5966   -0.4448
            18  C1y C     3.2931    0.3517
            19  C1y C     2.5931   -0.8586
            20  O1a O     0.9138   -0.6034
            21  O2x O    -4.2966   -0.0483
            22  C1y C    -3.5966   -1.2483
            23  C1y C     3.2931   -0.4552
            24  O2a O     3.9828    0.7448
            25  O1a O     2.5931   -1.6552
            26  C1y C    -4.9828   -0.4448
            27  C1y C    -4.2966   -1.6552
            28  O1a O    -2.6586   -1.8000
            29  O1a O     4.1759   -0.8724
            30  C1b C     3.2966    1.1414
            31  C1y C    -4.9828   -1.2483
            32  C1b C    -5.6724   -0.0483
            33  O1a O    -4.2966   -2.4103
            34  C1c C     3.2966    1.9379
            35  O1a O    -5.6724   -1.6414
            36  O1a O    -6.3552   -0.4448
            37  O7a O     3.9828    2.3345
            38  C1b C     2.6034    2.3345
            39  C7a C     4.6690    1.9379
            40  O2a O     2.6034    3.1310
            41  O7a O     5.3552    2.3345
            42  R   R     4.6655    1.1414
            43  R   R     3.5483    3.5828
BOND        45
            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 #Down
            8     5   9 1 #Up
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1 #Down
            14   11  15 1
            15   11  16 1
            16   17  13 1 #Down
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Down
            24   19  25 1 #Up
            25   21  26 1
            26   22  27 1
            27   22  28 1 #Down
            28   23  29 1 #Down
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   27  33 1 #Up
            33   30  34 1
            34   31  35 1 #Down
            35   32  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 2
            41   39  42 1
            42   40  43 1
            43    7  10 1
            44   19  23 1
            45   27  31 1


entry: C04910
formula: C45H79N2O23R
name:
--- 
- 1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-1,3-beta-D-galactosyl- 1,4-D-glucosylceramide
- Ceramidetetrasaccharide
- Ceramidetetrahexoside
- Paragloboside
- Lc4Cer

kcf:
ATOM        71
            1   C1c C    13.4360  -11.0574
            2   C1c C    14.1631  -11.4610
            3   N1b N    13.4291  -10.2296
            4   C1b C    12.7226  -11.4783
            5   C2b C    14.8758  -11.0436
            6   O1a O    14.1700  -12.2923
            7   C5a C    14.1349   -9.8087
            8   O2a O    12.0023  -11.0712
            9   C2b C    15.5961  -11.4472
            10  O5a O    14.1280   -8.9843
            11  R   R    14.8551  -10.2158
            12  C1b C    16.3129  -11.0298
            13  C1b C    17.0324  -11.4335
            14  C1b C    17.7492  -11.0160
            15  C1b C    18.4695  -11.4197
            16  C1b C    19.1855  -11.0022
            17  C1b C    19.9058  -11.4017
            18  C1b C    20.6226  -10.9809
            19  C1b C    21.3463  -11.3879
            20  C1b C    22.0590  -10.9671
            21  C1b C    22.7827  -11.3741
            22  C1b C    23.4961  -10.9533
            23  C1b C    24.2190  -11.3603
            24  C1a C    24.9324  -10.9395
            25  C1y C     7.0602  -16.3811
            26  C1y C     7.0602  -15.5605
            27  C1y C     6.3426  -16.7974
            28  N1b N     7.9286  -16.9557
            29  O2a O     7.7592  -15.1560
            30  O2x O     6.3426  -15.1560
            31  O2a O     6.3426  -17.6147
            32  C1y C     5.6393  -16.3811
            33  C5a C     7.9286  -17.7654
            34  C1y C     7.7668  -14.3430
            35  C1y C     5.6393  -15.5605
            36  C1y C     5.6393  -18.0191
            37  O1a O     4.9328  -16.7863
            38  C1a C     8.6387  -18.0889
            39  O5a O     7.2220  -18.1698
            40  C1y C     8.4810  -13.9191
            41  C1y C     7.0602  -13.9191
            42  C1b C     4.9328  -15.1560
            43  O2x O     4.9259  -17.6147
            44  C1y C     5.6393  -18.8432
            45  C1y C     8.4810  -13.0984
            46  O1a O     9.3453  -14.4936
            47  C1y C     7.0602  -13.0984
            48  O1a O     6.3536  -14.3319
            49  O1a O     4.9328  -14.3430
            50  C1y C     4.2227  -18.0191
            51  C1y C     4.9259  -19.2595
            52  O1a O     6.3426  -19.2484
            53  O2a O     9.1876  -12.6940
            54  O2x O     7.7668  -12.6940
            55  C1b C     6.3536  -12.6940
            56  C1y C     4.2227  -18.8432
            57  C1b C     3.5161  -17.6147
            58  O1a O     4.9259  -20.0767
            59  C1y C     9.8866  -12.2853
            60  O1a O     6.3536  -11.8809
            61  O1a O     3.5126  -19.2484
            62  O1a O     3.5161  -16.7974
            63  C1y C     9.8866  -11.4723
            64  C1y C    10.5857  -12.6940
            65  O2x O    10.5857  -11.0712
            66  C1b C     9.1876  -11.0712
            67  C1y C    11.2957  -12.2853
            68  O1a O    10.5932  -13.5112
            69  C1y C    11.2957  -11.4723
            70  O1a O     8.5612  -11.5898
            71  O1a O    12.0023  -12.6940
BOND        74
            1    23  24 1
            2     1   2 1
            3     1   3 1 #Down
            4     1   4 1
            5     2   5 1
            6     2   6 1 #Up
            7     3   7 1
            8     4   8 1
            9     5   9 2
            10    7  10 2
            11    7  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   25  26 1
            25   25  27 1
            26   25  28 1 #Down
            27   26  29 1 #Up
            28   26  30 1
            29   27  31 1 #Up
            30   27  32 1
            31   28  33 1
            32   34  29 1 #Up
            33   30  35 1
            34   36  31 1 #Up
            35   32  37 1 #Down
            36   33  38 1
            37   33  39 2
            38   34  40 1
            39   34  41 1
            40   35  42 1 #Up
            41   36  43 1
            42   36  44 1
            43   40  45 1
            44   40  46 1 #Down
            45   41  47 1
            46   41  48 1 #Up
            47   42  49 1
            48   43  50 1
            49   44  51 1
            50   44  52 1 #Down
            51   45  53 1 #Up
            52   45  54 1
            53   47  55 1 #Up
            54   50  56 1
            55   50  57 1 #Up
            56   51  58 1 #Up
            57   59  53 1 #Down
            58   55  60 1
            59   56  61 1 #Up
            60   57  62 1
            61   59  63 1
            62   59  64 1
            63   63  65 1
            64   63  66 1 #Up
            65   64  67 1
            66   64  68 1 #Up
            67   65  69 1
            68   66  70 1
            69   67  71 1 #Down
            70   69   8 1 #Up
            71   32  35 1
            72   47  54 1
            73   51  56 1
            74   67  69 1


entry: C04911
formula: C56H96N3O31R
name:
--- 
- D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D- galactosyl-D-glucosylceramide
- GM1
- GM1a
- D-Galactosyl-1,3-beta-N-acetyl-D-galactosaminyl-(N- acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine
- Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1- >1'Cer

kcf:
ATOM        91
            1   C1z C    15.6187  -19.4461
            2   O2a O    13.1572  -17.0310
            3   O2x O    15.6187  -20.8395
            4   C1x C    16.7798  -18.7495
            5   C6a C    14.4112  -19.7713
            6   C1y C    13.1572  -15.7770
            7   C1y C    16.8264  -21.4896
            8   C1y C    17.9874  -19.4461
            9   C1y C    11.9960  -15.0803
            10  C1y C    14.3646  -15.0803
            11  C1y C    17.9874  -20.7930
            12  C1c C    16.8264  -22.8829
            13  O1a O    19.1486  -18.7495
            14  C1y C    11.9960  -13.6869
            15  O2a O    10.7886  -15.7306
            16  C1y C    14.3646  -13.6869
            17  O1a O    15.5259  -15.7770
            18  N1b N    19.1486  -21.4896
            19  C1c C    15.6651  -23.5333
            20  O1a O    18.0338  -23.5333
            21  O2x O    13.1572  -13.0368
            22  C1b C    10.7886  -13.0368
            23  C1y C     9.5810  -16.4736
            24  O2a O    15.5259  -13.0368
            25  C5a C    20.3561  -20.7930
            26  O1a O    14.5040  -22.8829
            27  C1b C    15.6651  -24.8801
            28  C1y C     9.5810  -17.8669
            29  O2x O     8.3734  -15.7770
            30  C1y C    16.6870  -12.3401
            31  O5a O    20.3561  -19.3996
            32  C1a C    21.5172  -21.4433
            33  O1a O    14.5040  -25.5768
            34  C1y C     8.3734  -18.5636
            35  N1b N    10.7886  -18.5636
            36  C1y C     7.1658  -16.4736
            37  C1y C    16.6870  -10.9932
            38  C1y C    17.8946  -13.0368
            39  C1y C     7.1658  -17.8669
            40  O2a O     8.3734  -19.9106
            41  C5a C    10.7886  -19.9570
            42  C1b C     5.9583  -15.8234
            43  O2x O    17.8946  -10.2965
            44  C1b C    15.5259  -10.2965
            45  C1y C    19.0557  -12.3401
            46  O1a O    17.8481  -14.3836
            47  O1a O     5.9583  -18.5636
            48  C1a C    11.9960  -20.6537
            49  O5a O     9.5810  -20.6537
            50  C1y C    19.0557  -10.9932
            51  O1a O    20.2632  -13.0368
            52  O2a O    20.2632  -10.2965
            53  C1b C    21.4708  -10.9932
            54  C1c C    22.6319  -10.2500
            55  C1c C    23.8394  -10.9467
            56  N1b N    22.6319   -8.9032
            57  C2b C    25.0471  -10.2500
            58  O1a O    23.8859  -12.3865
            59  C5a C    23.7930   -8.1601
            60  C2b C    26.2545  -10.9467
            61  O5a O    23.7930   -6.8132
            62  R   R    25.0005   -8.8568
            63  C1b C    27.4621  -10.2035
            64  C1b C    28.6697  -10.9002
            65  C1b C    29.8772  -10.2035
            66  C1b C    31.0849  -10.8539
            67  C1b C    32.2925  -10.1573
            68  C1b C    33.5000  -10.8539
            69  C1b C    34.7075  -10.1573
            70  C1b C    35.9151  -10.8073
            71  C1b C    37.1227  -10.1107
            72  C1b C    38.3302  -10.8073
            73  C1b C    39.5378  -10.1107
            74  C1b C    40.7453  -10.7610
            75  C1a C    41.9528  -10.0643
            76  O6a O    13.4359  -18.7959
            77  O6a O    14.0397  -21.1181
            78  O1a O    14.3076  -10.9727
            79  O1a O     9.6031  -13.7688
            80  O1a O     4.7727  -16.5555
            81  C1y C     7.1570  -20.6128
            82  O2x O     5.9529  -19.9176
            83  C1y C     4.7406  -20.6175
            84  C1y C     4.7406  -22.0173
            85  C1y C     5.9447  -22.7125
            86  C1y C     7.1570  -22.0126
            87  C1b C     3.5270  -19.9169
            88  O1a O     3.5222  -22.7208
            89  O1a O     5.9447  -24.1225
            90  O1a O     8.3774  -22.7172
            91  O1a O     2.3086  -20.6203
BOND        95
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   27  33 1
            33   28  34 1
            34   28  35 1 #Down
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   36  42 1 #Up
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1 #Up
            47   41  48 1
            48   41  49 2
            49   43  50 1
            50   45  51 1 #Down
            51   50  52 1 #Up
            52    8  11 1
            53   16  21 1
            54   36  39 1
            55   45  50 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   54  56 1 #Down
            60   55  57 1
            61   55  58 1 #Up
            62   56  59 1
            63   57  60 2
            64   59  61 2
            65   59  62 1
            66   60  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  76 1
            80    5  77 2
            81   44  78 1
            82   22  79 1
            83   42  80 1
            84   81  40 1 #Up
            85   81  82 1
            86   82  83 1
            87   83  84 1
            88   84  85 1
            89   85  86 1
            90   81  86 1
            91   83  87 1 #Up
            92   84  88 1 #Up
            93   85  89 1 #Up
            94   86  90 1 #Down
            95   87  91 1


entry: C04913
name:
--- 
- N-Acetyl-beta-D-galactosaminyl-1,4-beta-D-glucuronyl-N-acetyl-1,3- beta-D-galactosaminylproteoglycan


entry: C04914
formula: C26H44NO21R
name:
--- 
- alpha-D-Mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D- mannosyl-1,3)-beta-D-mannosyl-R

kcf:
ATOM        49
            1   C1y C    -0.0724   -0.6345
            2   C1y C     0.6414   -1.0517
            3   O2a O    -0.0655    0.1897
            4   O2x O    -0.7862   -1.0379
            5   O2a O     1.3586   -0.6414
            6   C1y C     0.6345   -1.8759
            7   C1y C    -0.0621    1.0138
            8   C1y C    -0.7931   -1.8655
            9   C1y C     2.0621   -1.0690
            10  C1y C    -0.0828   -2.2828
            11  O1a O     1.3483   -2.2897
            12  C1y C    -0.7793    1.4241
            13  C1y C     0.6483    1.4241
            14  C1b C    -1.5103   -2.2724
            15  C1y C     2.7862   -0.6724
            16  O2x O     2.0414   -1.8931
            17  O1a O    -0.0897   -3.1069
            18  C1y C    -0.7793    2.2483
            19  O1a O    -1.4931    1.0103
            20  C1y C     0.6483    2.2483
            21  O1a O     1.3655    1.0138
            22  O1a O    -1.5172   -3.0966
            23  C1y C     3.4897   -1.1000
            24  N1b N     2.8034    0.1517
            25  C1y C     2.7483   -2.3241
            26  O2x O    -0.0621    2.6621
            27  C1b C    -1.4931    2.6621
            28  O2a O     1.3655    2.6621
            29  C1y C     3.4724   -1.9276
            30  O1a O     4.2138   -0.7034
            31  C5a C     3.5276    0.5483
            32  C1b C     2.7276   -3.1483
            33  O2a O    -2.2069    2.2552
            34  R   R     2.0793    2.2483
            35  O1a O     4.1759   -2.3552
            36  C1a C     4.2310    0.1207
            37  O5a O     3.5448    1.3724
            38  O1a O     3.4345   -3.5759
            39  C1y C    -2.9207    1.8414
            40  O2x O    -3.6345    2.2552
            41  C1y C    -2.9207    1.0172
            42  C1y C    -4.3483    1.8414
            43  C1y C    -3.6345    0.6034
            44  O1a O    -2.2069    0.6034
            45  C1y C    -4.3483    1.0172
            46  C1b C    -5.0621    2.2552
            47  O1a O    -3.6310   -0.2207
            48  O1a O    -5.0621    0.6034
            49  O1a O    -5.7793    1.8414
BOND        52
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     9   5 1 #Up
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   10  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   15  23 1
            23   15  24 1 #Down
            24   16  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1 #Up
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1
            31   25  32 1 #Up
            32   27  33 1
            33   28  34 1
            34   29  35 1 #Down
            35   31  36 1
            36   31  37 2
            37   32  38 1
            38   39  33 1 #Down
            39   39  40 1
            40   39  41 1
            41   40  42 1
            42   41  43 1
            43   41  44 1 #Up
            44   42  45 1
            45   42  46 1 #Up
            46   43  47 1 #Up
            47   45  48 1 #Down
            48   46  49 1
            49    8  10 1
            50   20  26 1
            51   25  29 1
            52   43  45 1


entry: C04916
formula: C15H25N5O15P2
name:
--- 
- N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D- ribosyl)-4-imidazolecarboxamide
- 5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5- phosphoribosyl)imidazole-4-carboxamide
- Phosphoribulosyl-formimino-AICAR-phosphate

kcf:
ATOM        37
            1   N4y N    15.8072  -11.7857
            2   C1y C    15.2441  -12.5102
            3   C8y C    16.6332  -11.7857
            4   C8x C    15.5622  -11.0017
            5   O2x O    14.5754  -12.0306
            6   C1y C    14.9880  -13.2941
            7   C8y C    16.8850  -11.0017
            8   N2b N    17.1163  -12.4509
            9   N5x N    16.2206  -10.5221
            10  C1y C    13.9137  -12.5102
            11  C1y C    14.1621  -13.2941
            12  O1a O    15.4711  -13.9594
            13  C5a C    17.6655  -10.7464
            14  C2b C    17.9353  -12.4474
            15  C1b C    13.1366  -12.2548
            16  O1a O    13.6790  -13.9559
            17  N1a N    18.2783  -11.2922
            18  O5a O    17.8339   -9.9376
            19  N1b N    18.4012  -13.2624
            20  O2b O    12.9690  -11.4496
            21  C1b C    17.9878  -13.9732
            22  P1b P    12.1464  -11.4461
            23  C5a C    18.3901  -14.6874
            24  O1c O    11.3273  -11.4461
            25  O1c O    12.1464  -10.6270
            26  O3b O    12.1430  -12.2686
            27  C1c C    17.9809  -15.3905
            28  O5a O    19.2126  -14.6908
            29  C1c C    18.3866  -16.1047
            30  O1a O    17.1583  -15.3871
            31  C1b C    17.9740  -16.8155
            32  O1a O    19.2057  -16.1082
            33  O2b O    18.3797  -17.5255
            34  P1b P    19.1954  -17.5221
            35  O1c O    20.0180  -17.5221
            36  O1c O    19.1954  -16.7030
            37  O3b O    19.1954  -18.3447
BOND        38
            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 1
            17   13  18 2
            18   14  19 1
            19   15  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 2
            26   23  27 1
            27   23  28 2
            28   27  29 1
            29   27  30 1 #Up
            30   29  31 1
            31   29  32 1 #Down
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 1
            36   34  37 2
            37    7   9 1
            38   10  11 1


entry: C04917
formula: C24H40N3O16R
name:
--- 
- N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)- N-acetyl-D-galactosaminyl-R

kcf:
ATOM        44
            1   C1y C     0.8586    0.9517
            2   C1y C     1.5414    1.3517
            3   O2a O     1.3793   -0.2552
            4   C1y C     0.1862    1.3517
            5   C1y C     1.5414    2.1345
            6   N1b N     2.2552    0.5897
            7   C1y C     1.1379   -1.5759
            8   C1y C     0.1862    2.1345
            9   O1a O    -0.4862    0.9655
            10  O2x O     0.8586    2.5241
            11  O2a O     2.2138    2.5276
            12  C5a C     3.1862    0.3138
            13  C1y C     1.1379   -2.3655
            14  O2x O     0.4586   -1.1897
            15  C1b C    -0.4828    2.5241
            16  R   R     2.8897    2.1448
            17  C1a C     3.1931   -0.4690
            18  O5a O     3.8517    0.7103
            19  C1y C     0.4586   -2.7621
            20  N1b N     1.9931   -2.9517
            21  C1y C    -0.2138   -1.5759
            22  O2a O    -1.1448    2.1966
            23  C1y C    -0.2138   -2.3655
            24  O1a O     0.4586   -3.5379
            25  C5a C     2.8379   -3.5103
            26  C1b C    -0.8897   -1.1897
            27  C1y C    -1.8172    1.8000
            28  O1a O    -0.8897   -2.7517
            29  C1a C     2.8310   -4.2862
            30  O5a O     3.5172   -3.1241
            31  O1a O    -1.5724   -1.5724
            32  C1y C    -1.8172    1.0172
            33  O2x O    -2.4931    2.1931
            34  C1y C    -2.4931    0.6172
            35  N1b N    -1.0552    0.4276
            36  C1y C    -3.1690    1.8000
            37  C1y C    -3.1690    1.0172
            38  O1a O    -2.4966   -0.1552
            39  C5a C    -1.0414   -0.2793
            40  C1b C    -3.8414    2.1931
            41  O1a O    -3.8448    0.6310
            42  C1a C    -1.7035   -0.6655
            43  O5a O    -0.3000   -0.5069
            44  O1a O    -3.8414    2.9690
BOND        46
            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   13  20 1 #Down
            20   14  21 1
            21   15  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   20  25 1
            25   21  26 1 #Up
            26   27  22 1 #Up
            27   23  28 1 #Down
            28   25  29 1
            29   25  30 2
            30   26  31 1
            31   27  32 1
            32   27  33 1
            33   32  34 1
            34   32  35 1 #Down
            35   33  36 1
            36   34  37 1
            37   34  38 1 #Up
            38   35  39 1
            39   36  40 1 #Up
            40   37  41 1 #Down
            41   39  42 1
            42   39  43 2
            43   40  44 1
            44    8  10 1
            45   21  23 1
            46   36  37 1


entry: C04919
formula: C68H130N2O23P2
name:
--- 
- 2,3,2'3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D- glucosamine 1,4'-bisphosphate
- 2,3,2'3'-Tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D- glucosamine 1,4'-bisphosphate
- Lipid A disaccharide bisphosphate
- Lipid IV(A)

kcf:
ATOM        95
            1   C1y C     4.7779   -9.0628
            2   C1y C     5.4693   -9.4751
            3   C1y C     4.7779   -8.2533
            4   C1y C     6.1751   -9.0628
            5   O7a O     5.4616  -10.2736
            6   C1b C     3.7460   -8.2678
            7   O2x O     5.4693   -7.8520
            8   C1y C     6.1751   -8.2533
            9   N1b N     6.8624   -9.4530
            10  C7a C     5.8740  -10.9615
            11  O2a O     2.4026   -8.7154
            12  O2b O     6.8624   -7.8486
            13  C5a C     7.5613   -9.0594
            14  C1b C     5.4837  -11.6564
            15  O7a O     6.6766  -10.9581
            16  C1y C     1.0951   -9.3708
            17  C1b C     8.2527   -9.4607
            18  O5a O     7.5648   -8.2568
            19  C1c C     5.8919  -12.3477
            20  C1y C     1.0951  -10.1768
            21  O2x O     0.3927   -8.9695
            22  C1c C     8.9475   -9.0628
            23  C1b C     5.4941  -13.0467
            24  O1a O     6.6766  -12.3622
            25  C1y C     0.3927  -10.5850
            26  N1b N     1.7900  -10.5781
            27  C1y C    -0.3022   -9.3708
            28  C1b C     9.6389   -9.4641
            29  O1a O     8.9510   -8.2602
            30  C1b C     5.9023  -13.7380
            31  C1y C    -0.3022  -10.1768
            32  O7a O    -0.1336  -11.7641
            33  C5a C     2.6499  -11.3020
            34  C1b C    -0.9935   -8.9695
            35  C1b C    10.3379   -9.0663
            36  C1b C     5.5086  -14.4329
            37  O1a O    -1.0329  -10.3848
            38  C7a C    -0.9362  -11.7676
            39  C1b C     2.2520  -11.9969
            40  O5a O     3.4918  -11.3124
            41  O2b O    -1.6669   -9.2887
            42  C1b C    11.0293   -9.4751
            43  C1b C     5.9168  -15.1242
            44  C1b C    -1.3306  -12.4624
            45  O7a O    -1.3444  -11.0796
            46  C1c C     2.6643  -12.6883
            47  P1b P    -2.4661   -9.2921
            48  C1b C    11.7241   -9.0697
            49  C1b C     5.5266  -15.8225
            50  C1c C    -0.9217  -13.1538
            51  C1b C     2.2699  -13.3831
            52  O1a O     3.4628  -12.6814
            53  O1c O    -3.2686   -9.2921
            54  O1c O    -2.4661   -8.4895
            55  O3b O    -2.4661  -10.0947
            56  C1b C    12.4155   -9.4786
            57  C1b C     4.7240  -15.8302
            58  C1b C    -1.3161  -13.8527
            59  O1a O    -0.1233  -13.1469
            60  C1b C     2.6747  -14.0745
            61  C1b C    12.4155  -10.2770
            62  C1b C     4.3158  -15.1422
            63  C1b C    -0.9038  -14.5441
            64  C1b C     2.2845  -14.7734
            65  C1b C    11.7165  -10.6749
            66  C1b C     4.7095  -14.4398
            67  C1b C    -1.3016  -15.2389
            68  C1b C     2.6892  -15.4648
            69  C1b C    11.0293  -10.2736
            70  C1b C     4.3013  -13.7560
            71  C1b C    -0.8934  -15.9303
            72  C1b C     2.2948  -16.1596
            73  C1b C    10.3303  -10.6714
            74  C1b C     4.6915  -13.0536
            75  C1b C    -1.2871  -16.6251
            76  C1b C     1.4964  -16.1665
            77  C1b C     9.6389  -10.2667
            78  C1a C     4.3227  -12.1723
            79  C1b C    -2.0897  -16.6362
            80  C1b C     1.0840  -15.4786
            81  C1a C     8.9441  -10.6603
            82  C1b C    -2.4944  -15.9483
            83  C1b C     1.4819  -14.7803
            84  C1b C    -2.1042  -15.2500
            85  C1b C     1.0737  -14.0889
            86  C1b C    -2.5089  -14.5579
            87  C1b C     1.4673  -13.3941
            88  C1b C    -2.1186  -13.8596
            89  C1a C     1.4673  -12.5915
            90  C1a C    -2.5234  -13.1717
            91  O1a O     4.0605   -9.4702
            92  P1b P     6.8542   -7.0208
            93  O3b O     6.8500   -6.1958
            94  O1c O     7.6792   -7.0208
            95  O1c O     6.0292   -7.0208
BOND        96
            1     3   6 1 #Up
            2     3   7 1
            3     4   8 1
            4     4   9 1 #Down
            5     5  10 1
            6     6  11 1
            7     8  12 1 #Up
            8     9  13 1
            9    10  14 1
            10   10  15 2
            11   16  11 1 #Up
            12   13  17 1
            13   13  18 2
            14   14  19 1
            15   16  20 1
            16   16  21 1
            17   17  22 1
            18   19  23 1
            19   19  24 1
            20   20  25 1
            21   20  26 1 #Down
            22   21  27 1
            23   22  28 1
            24   22  29 1
            25   23  30 1
            26   25  31 1
            27   25  32 1 #Up
            28   26  33 1
            29   27  34 1 #Up
            30   28  35 1
            31   30  36 1
            32   31  37 1 #Down
            33   32  38 1
            34   33  39 1
            35   33  40 2
            36   34  41 1
            37   35  42 1
            38   36  43 1
            39   38  44 1
            40   38  45 2
            41   39  46 1
            42   41  47 1
            43   42  48 1
            44   43  49 1
            45   44  50 1
            46   46  51 1
            47   46  52 1
            48   47  53 1
            49   47  54 1
            50   47  55 2
            51   48  56 1
            52   49  57 1
            53   50  58 1
            54   50  59 1
            55   51  60 1
            56   56  61 1
            57   57  62 1
            58   58  63 1
            59   60  64 1
            60   61  65 1
            61   62  66 1
            62   63  67 1
            63   64  68 1
            64   65  69 1
            65   66  70 1
            66   67  71 1
            67   68  72 1
            68   69  73 1
            69   70  74 1
            70   71  75 1
            71   72  76 1
            72   73  77 1
            73   74  78 1
            74   75  79 1
            75   76  80 1
            76   77  81 1
            77   79  82 1
            78   80  83 1
            79   82  84 1
            80   83  85 1
            81   84  86 1
            82   85  87 1
            83   86  88 1
            84   87  89 1
            85   88  90 1
            86    7   8 1
            87   27  31 1
            88    1  91 1 #Down
            89    1   2 1
            90   12  92 1
            91    1   3 1
            92   92  93 2
            93    2   4 1
            94   92  94 1
            95    2   5 1 #Up
            96   92  95 1


entry: C04920
formula: C22H36O22SR2
name:
--- 
- 6-Sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl- 1,3-1-O-alkyl-2-O-acylglycerol

kcf:
ATOM        47
            1   C1y C     0.1276   -0.0138
            2   O2x O    -0.5034    0.3483
            3   O2a O     0.7483    0.3517
            4   C1y C     0.1276   -0.7379
            5   C1y C    -1.1276   -0.0138
            6   C1b C     1.4931    0.6345
            7   C1y C    -0.5034   -1.1069
            8   O1a O     0.8241   -1.3310
            9   C1b C    -1.7483    0.3483
            10  C1y C    -1.1276   -0.7379
            11  C1y C     2.1138    0.2793
            12  O1a O    -0.4931   -1.8103
            13  O2a O    -2.4931    0.0586
            14  O1a O    -1.9690   -0.8862
            15  O2x O     2.7379    0.6345
            16  C1y C     2.1138   -0.4483
            17  C1y C    -3.1138   -0.3034
            18  C1y C     3.3655    0.2793
            19  C1y C     2.7379   -0.8138
            20  O1a O     1.3035   -0.7276
            21  O2x O    -3.7414    0.0552
            22  C1y C    -3.1138   -1.0310
            23  C1y C     3.3655   -0.4483
            24  O2a O     3.9862    0.6379
            25  O1a O     2.7379   -1.6862
            26  C1y C    -4.3655   -0.3034
            27  C1y C    -3.7414   -1.3966
            28  O1a O    -2.3276   -1.5345
            29  O1a O     3.9897   -0.8069
            30  C1b C     3.9862    1.3586
            31  C1y C    -4.3655   -1.0310
            32  C1b C    -4.9862    0.0552
            33  O1a O    -3.7276   -2.3241
            34  C1c C     4.6069    1.7172
            35  O1a O    -4.9862   -1.3862
            36  O2a O    -4.9862    0.7759
            37  O7a O     5.2276    1.3586
            38  C1b C     4.6034    2.4379
            39  S4a S    -5.7069    0.7759
            40  C7a C     5.2310    0.6448
            41  O2a O     5.2241    2.7966
            42  O1d O    -5.7069    1.4897
            43  O3c O    -6.4207    0.7759
            44  O3c O    -5.7069    0.0552
            45  O7a O     5.8552    0.2897
            46  R   R     4.6069    0.2862
            47  R   R     5.8483    2.4414
BOND        49
            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 #Down
            8     5   9 1 #Up
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1 #Down
            14   11  15 1
            15   11  16 1
            16   17  13 1 #Down
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Down
            24   19  25 1 #Up
            25   21  26 1
            26   22  27 1
            27   22  28 1 #Down
            28   23  29 1 #Down
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   27  33 1 #Up
            33   30  34 1
            34   31  35 1 #Down
            35   32  36 1
            36   34  37 1
            37   34  38 1
            38   36  39 1
            39   37  40 1
            40   38  41 1
            41   39  42 1
            42   39  43 2
            43   39  44 2
            44   40  45 2
            45   40  46 1
            46   41  47 1
            47    7  10 1
            48   19  23 1
            49   27  31 1


entry: C04922
formula: C45H79N2O23R
name:
--- 
- beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D- galactosyl-1,4-beta-D-glucosylceramide
- D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl- 1,4-beta-D-glucosylceramide

kcf:
ATOM        71
            1   C1c C    14.1897  -11.4340
            2   C1c C    14.9168  -11.8375
            3   N1b N    14.1828  -10.6061
            4   C1b C    13.4763  -11.8548
            5   C2b C    15.6294  -11.4202
            6   O1a O    14.9237  -12.6689
            7   C5a C    14.8885  -10.1853
            8   O2a O    12.7560  -11.4478
            9   C2b C    16.3497  -11.8237
            10  O5a O    14.8816   -9.3608
            11  R   R    15.6087  -10.5923
            12  C1b C    17.0665  -11.4064
            13  C1b C    17.7861  -11.8100
            14  C1b C    18.5029  -11.3926
            15  C1b C    19.2232  -11.7962
            16  C1b C    19.9392  -11.3788
            17  C1b C    20.6595  -11.7783
            18  C1b C    21.3763  -11.3574
            19  C1b C    22.1000  -11.7645
            20  C1b C    22.8126  -11.3436
            21  C1b C    23.5363  -11.7507
            22  C1b C    24.2497  -11.3298
            23  C1b C    24.9727  -11.7369
            24  C1a C    25.6861  -11.3160
            25  C1y C     7.7652  -15.9857
            26  C1y C     7.7652  -16.8135
            27  O2a O     8.4707  -15.5734
            28  O2x O     7.0411  -15.5734
            29  C1y C     7.0411  -17.2333
            30  N1b N     8.4783  -17.2223
            31  C1y C     8.4783  -14.7490
            32  C1y C     6.3357  -15.9857
            33  C1y C     6.3357  -16.8135
            34  O1a O     7.0411  -18.0536
            35  C5a C     8.4783  -18.0467
            36  C1y C     9.1948  -14.3333
            37  C1y C     7.7652  -14.3333
            38  C1b C     5.6225  -15.5734
            39  O2a O     5.6191  -17.2223
            40  C1a C     9.1872  -18.4513
            41  O5a O     7.7652  -18.4589
            42  C1y C     9.1948  -13.5013
            43  O1a O     9.9079  -14.7414
            44  C1y C     7.7652  -13.5013
            45  O1a O     7.0522  -14.7379
            46  O1a O     5.6225  -14.7490
            47  C1y C     4.9137  -17.6345
            48  O2a O     9.9079  -13.0891
            49  O2x O     8.4783  -13.0891
            50  C1b C     7.0522  -13.0891
            51  O2x O     4.1895  -17.2258
            52  C1y C     4.9137  -18.4624
            53  C1y C    10.6210  -12.6768
            54  O1a O     7.0522  -12.2723
            55  C1y C     3.4764  -17.6345
            56  C1y C     4.1895  -18.8857
            57  O1a O     5.6225  -18.8746
            58  C1y C    10.6210  -11.8525
            59  C1y C    11.3264  -13.0891
            60  C1y C     3.4764  -18.4624
            61  C1b C     2.7634  -17.2258
            62  O1a O     4.1895  -19.7025
            63  O2x O    11.3264  -11.4478
            64  C1b C     9.9155  -11.4478
            65  C1y C    12.0505  -12.6768
            66  O1a O    11.3299  -13.9135
            67  O1a O     2.7634  -18.8746
            68  O1a O     2.7634  -16.4013
            69  C1y C    12.0505  -11.8525
            70  O1a O     9.2917  -11.9749
            71  O1a O    12.7560  -13.0891
BOND        74
            1    23  24 1
            2     1   2 1
            3     1   3 1 #Down
            4     1   4 1
            5     2   5 1
            6     2   6 1 #Up
            7     3   7 1
            8     4   8 1
            9     5   9 2
            10    7  10 2
            11    7  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   25  26 1
            25   25  27 1 #Up
            26   25  28 1
            27   26  29 1
            28   26  30 1 #Down
            29   31  27 1 #Up
            30   28  32 1
            31   29  33 1
            32   29  34 1 #Up
            33   30  35 1
            34   31  36 1
            35   31  37 1
            36   32  38 1 #Up
            37   33  39 1 #Down
            38   35  40 1
            39   35  41 2
            40   36  42 1
            41   36  43 1 #Down
            42   37  44 1
            43   37  45 1 #Up
            44   38  46 1
            45   47  39 1 #Up
            46   42  48 1 #Up
            47   42  49 1
            48   44  50 1 #Up
            49   47  51 1
            50   47  52 1
            51   53  48 1 #Down
            52   50  54 1
            53   51  55 1
            54   52  56 1
            55   52  57 1 #Down
            56   53  58 1
            57   53  59 1
            58   55  60 1
            59   55  61 1 #Up
            60   56  62 1 #Up
            61   58  63 1
            62   58  64 1 #Up
            63   59  65 1
            64   59  66 1 #Up
            65   60  67 1 #Up
            66   61  68 1
            67   63  69 1
            68   64  70 1
            69   65  71 1 #Down
            70   69   8 1 #Up
            71   32  33 1
            72   44  49 1
            73   56  60 1
            74   65  69 1


entry: C04923
formula: C32H55NO26
name:
--- 
- 1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha- D-mannosyl-1,2-alpha-D-mannosyl-D-mannose

kcf:
ATOM        59
            1   C1y C     7.3461  -17.1766
            2   C1y C     6.6621  -17.5718
            3   C1y C     7.3461  -16.3933
            4   N1b N     7.9474  -17.7676
            5   C1y C     5.9884  -17.1766
            6   O1a O     6.6655  -18.3516
            7   O2x O     6.6621  -15.9982
            8   O2a O     7.6094  -14.8190
            9   C5a C     8.7204  -18.1937
            10  C1y C     5.9884  -16.3933
            11  O1a O     5.3154  -17.5718
            12  C1a C     9.4803  -17.8020
            13  O5a O     8.7238  -19.1487
            14  C1b C     5.3154  -15.9982
            15  O1a O     5.3926  -15.3431
            16  O1a O     3.3107  -13.5052
            17  C1b C     4.0375  -13.0633
            18  C1y C     4.6608  -13.4224
            19  C1y C     4.6608  -14.1519
            20  O2x O     5.2799  -13.0633
            21  C1y C     5.2799  -14.5180
            22  O1a O     4.0341  -14.5042
            23  C1y C     5.9094  -13.4224
            24  C1y C     5.9094  -14.1519
            25  O2a O     6.6327  -12.5140
            26  O1a O     1.4732  -15.8719
            27  C1b C     2.0583  -15.5841
            28  C1y C     2.6816  -15.9433
            29  C1y C     2.6816  -16.6685
            30  O2x O     3.3008  -15.5841
            31  C1y C     3.3008  -17.0388
            32  O1a O     2.0549  -17.0250
            33  C1y C     3.9260  -15.9433
            34  C1y C     3.9260  -16.6685
            35  O1a O     3.3008  -17.7538
            36  O2a O     4.8743  -15.5306
            37  O1a O     4.5492  -17.0305
            38  O1a O     3.2315  -10.5594
            39  C1b C     3.9583  -10.1925
            40  C1y C     4.5816  -10.5516
            41  C1y C     4.5816  -11.2810
            42  O2x O     5.2008  -10.1925
            43  C1y C     5.2008  -11.6472
            44  O1a O     3.9549  -11.6375
            45  C1y C     5.8302  -10.5516
            46  C1y C     5.8302  -11.2810
            47  O1a O     5.2008  -12.3621
            48  O2a O     6.5577   -9.4265
            49  O1a O     3.1898   -7.6177
            50  C1b C     3.9208   -7.1966
            51  C1y C     4.5400   -7.5599
            52  C1y C     4.5400   -8.2852
            53  O2x O     5.1591   -7.1966
            54  C1y C     5.1591   -8.6513
            55  O1a O     3.9174   -8.6417
            56  C1y C     5.7885   -7.5599
            57  C1y C     5.7885   -8.2852
            58  O1a O     5.1591   -9.3705
            59  O1a O     6.4118   -7.1931
BOND        63
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5    26  27 1
            6    28  27 1 #Up
            7    28  29 1
            8    28  30 1
            9    29  31 1
            10   29  32 1 #Down
            11   30  33 1
            12   31  34 1
            13   31  35 1 #Up
            14   33  36 1 #Down
            15   33  34 1
            16    2   6 1 #Up
            17   34  37 1 #Up
            18   21  36 1 #Up
            19    3   7 1
            20    3   8 1 #Down
            21    4   9 1
            22    5  10 1
            23   16  17 1
            24   18  17 1 #Up
            25   18  19 1
            26   18  20 1
            27   19  21 1
            28   19  22 1 #Down
            29   20  23 1
            30   38  39 1
            31   40  39 1 #Up
            32   40  41 1
            33   40  42 1
            34   41  43 1
            35   41  44 1 #Down
            36   42  45 1
            37   43  46 1
            38   43  47 1 #Up
            39   45  48 1 #Down
            40   45  46 1
            41   46  25 1 #Up
            42   21  24 1
            43   23  25 1 #Down
            44   23  24 1
            45   24   8 1 #Up
            46    5  11 1 #Down
            47    9  12 1
            48    9  13 2
            49   10  14 1 #Up
            50   14  15 1
            51    7  10 1
            52   49  50 1
            53   51  50 1 #Up
            54   51  52 1
            55   51  53 1
            56   52  54 1
            57   52  55 1 #Down
            58   53  56 1
            59   54  57 1
            60   54  58 1 #Up
            61   56  59 1 #Down
            62   56  57 1
            63   57  48 1 #Up


entry: C04924
formula: C50H86N3O26R
name:
--- 
- N-Acetyl-D-galactosaminyl-1,4-beta-N-acetylneuraminyl-2,3-alpha-D- galactosyl-1,4-beta-D-glucosylceramide
- GalNAc-beta1->4Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer

kcf:
ATOM        80
            1   O2a O    12.6934  -16.4733
            2   C1y C    12.7400  -15.0733
            3   C1y C    13.9534  -14.4200
            4   C1y C    11.5267  -14.3733
            5   C1y C    13.9534  -13.0667
            6   O1a O    14.9334  -14.9333
            7   C1y C    11.5267  -12.9733
            8   O1a O    10.3133  -15.1200
            9   O2a O    15.1667  -12.3667
            10  O2x O    12.7867  -12.3200
            11  C1b C    10.3600  -12.2733
            12  C1y C    16.3800  -11.7133
            13  O1a O     9.1934  -12.9733
            14  C1y C    16.3800  -10.3133
            15  C1y C    17.5467  -12.4600
            16  O2x O    17.5467   -9.6600
            17  C1b C    15.1667   -9.5667
            18  C1y C    18.7600  -11.7600
            19  O1a O    17.5000  -13.8133
            20  C1y C    18.7600  -10.3600
            21  O1a O    14.0000  -10.3133
            22  O1a O    19.9734  -12.5067
            23  O2a O    20.0200   -9.7067
            24  C1b C    21.2334  -10.4067
            25  C1c C    22.4000   -9.6600
            26  C1c C    23.6134  -10.3600
            27  N1b N    22.4000   -8.3067
            28  C2b C    24.8267   -9.6600
            29  O1a O    23.6600  -11.8067
            30  C5a C    23.5667   -7.5600
            31  C2b C    26.0400  -10.3600
            32  O5a O    23.5667   -6.2067
            33  R   R    24.7800   -8.2600
            34  C1b C    27.2534   -9.6133
            35  C1b C    28.4667  -10.3133
            36  C1b C    29.6800   -9.6133
            37  C1b C    30.8934  -10.2667
            38  C1b C    32.1067   -9.5667
            39  C1b C    33.3200  -10.2667
            40  C1b C    34.5334   -9.5667
            41  C1b C    35.7467  -10.2200
            42  C1b C    36.9600   -9.5200
            43  C1b C    38.1734  -10.2200
            44  C1b C    39.3867   -9.5200
            45  C1b C    40.6000  -10.1733
            46  C1a C    41.8134   -9.4733
            47  C1z C    11.0600  -17.3600
            48  O2x O     9.8934  -16.6600
            49  C1x C    11.0600  -18.7600
            50  C6a C    12.2734  -17.9667
            51  C1y C     8.6800  -17.3600
            52  C1y C     9.8934  -19.4600
            53  O6a O    13.4400  -17.2667
            54  O6a O    12.2734  -19.4134
            55  C1y C     8.6800  -18.7600
            56  O2a O     9.8934  -20.8134
            57  C1c C     7.4667  -16.6134
            58  C1c C     7.4667  -15.2134
            59  C1b C     6.2067  -14.4667
            60  O1a O     6.2067  -13.0200
            61  O1a O     6.2067  -17.3600
            62  O1a O     8.6800  -14.4667
            63  N1b N     7.4667  -19.4600
            64  C5a C     7.4667  -20.9067
            65  C1a C     6.2067  -21.6067
            66  O5a O     8.6800  -21.6067
            67  C1y C     8.7267  -24.3134
            68  C1y C     9.9400  -25.0134
            69  C1y C    11.1534  -24.3134
            70  C1y C    11.1534  -22.9134
            71  C1y C     9.9400  -22.2134
            72  O2x O     8.7267  -22.9134
            73  C1b C     7.5134  -25.0600
            74  O1a O     9.9400  -26.4134
            75  O1a O    12.3667  -25.0134
            76  N1b N    12.3200  -22.2134
            77  O1a O     7.5134  -26.4600
            78  C5a C    13.5800  -22.9134
            79  C1a C    14.7467  -22.2134
            80  O5a O    13.5800  -24.3134
BOND        83
            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
            69   67  68 1
            70   68  69 1
            71   69  70 1
            72   70  71 1
            73   71  72 1
            74   67  72 1
            75   71  56 1 #Up
            76   67  73 1 #Up
            77   68  74 1 #Up
            78   69  75 1 #Up
            79   70  76 1 #Down
            80   73  77 1
            81   76  78 1
            82   78  79 1
            83   78  80 2


entry: C04925
formula: C53H92N3O28R
name:
--- 
- N-Acetyl-D-galactosaminyl-N-Acetyl-D-galactosaminyl-1,3-D- galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide
- Forssman hapten
- GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4Gal-beta1->4Glc-beta1- >1'Cer
- GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4LacCer

kcf:
ATOM        85
            1   C1y C    -3.3759   -1.9759
            2   C1y C    -3.3759   -1.4276
            3   O2a O    -3.8483   -2.2448
            4   C1y C    -2.9069   -2.2552
            5   O2x O    -2.9069   -1.1552
            6   C1b C    -3.8483   -1.1552
            7   C1y C    -4.3207   -2.5207
            8   C1y C    -2.4310   -1.9759
            9   O1a O    -2.9069   -2.7966
            10  C1y C    -2.4310   -1.4276
            11  O1a O    -3.8483   -0.6103
            12  C1y C    -4.3207   -3.0690
            13  O2x O    -4.7966   -2.2483
            14  N1b N    -1.7828   -2.3310
            15  O2a O    -1.9586   -1.1552
            16  C1y C    -4.7966   -3.3483
            17  N1b N    -3.6724   -3.4241
            18  C1y C    -5.2690   -2.5207
            19  C5a C    -1.7828   -2.8759
            20  C1y C    -1.9586   -0.6103
            21  C1y C    -5.2690   -3.0690
            22  O1a O    -4.8000   -3.8931
            23  C5a C    -3.6724   -3.9690
            24  C1b C    -5.7379   -2.2483
            25  C1a C    -2.2517   -3.1483
            26  O5a O    -1.3103   -3.1448
            27  C1y C    -1.4828   -0.3345
            28  C1y C    -2.4276   -0.3345
            29  O1a O    -5.7414   -3.3379
            30  C1a C    -4.1448   -4.2414
            31  O5a O    -3.2000   -4.2379
            32  O1a O    -5.7379   -1.7035
            33  C1y C    -1.4828    0.2138
            34  O1a O    -1.0103   -0.6034
            35  C1y C    -2.4276    0.2138
            36  O1a O    -2.9000   -0.6034
            37  O2a O    -1.0103    0.4897
            38  O2x O    -1.9586    0.4862
            39  C1b C    -2.9000    0.4862
            40  C1y C    -0.5379    0.7586
            41  O1a O    -2.9000    1.0310
            42  C1y C    -0.5379    1.3069
            43  C1y C    -0.0690    0.4828
            44  O2x O    -0.0690    1.5793
            45  C1b C    -1.0103    1.5793
            46  C1y C     0.4103    0.7586
            47  O1a O    -0.0690   -0.0621
            48  C1y C     0.4103    1.3069
            49  O1a O    -1.0103    2.1241
            50  O1a O     0.8793    0.4897
            51  O2a O     0.8793    1.5828
            52  C1y C     1.3517    1.8517
            53  C1y C     1.3517    2.4000
            54  C1y C     1.8207    1.5759
            55  O2x O     1.8207    2.6724
            56  C1b C     0.8793    2.6724
            57  C1y C     2.3000    1.8517
            58  O1a O     1.8207    1.0310
            59  C1y C     2.3000    2.4000
            60  O1a O     0.8793    3.2172
            61  O1a O     2.7690    1.5828
            62  O2a O     2.7690    2.6759
            63  C1b C     3.2379    2.9483
            64  C1c C     3.7103    2.6759
            65  C1c C     4.1828    2.9483
            66  N1b N     3.7103    2.1345
            67  C2b C     4.6552    2.6759
            68  O1a O     4.1828    3.4931
            69  C5a C     3.2379    1.8621
            70  C2b C     5.1241    2.9483
            71  O5a O     3.2379    1.3172
            72  R   R     2.7690    2.1345
            73  C1b C     5.5966    2.6759
            74  C1b C     6.0655    2.9483
            75  C1b C     6.5345    2.6759
            76  C1b C     6.5310    2.1310
            77  C1b C     6.0552    1.8655
            78  C1b C     6.0483    1.3241
            79  C1b C     5.5759    1.0586
            80  C1b C     5.5690    0.5138
            81  C1b C     5.0931    0.2483
            82  C1b C     5.0862   -0.2966
            83  C1b C     4.6138   -0.5621
            84  C1b C     4.6069   -1.1069
            85  C1a C     4.1345   -1.3724
BOND        89
            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   12  17 1 #Down
            17   13  18 1
            18   14  19 1
            19   20  15 1 #Up
            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   21  29 1 #Up
            29   23  30 1
            30   23  31 2
            31   24  32 1
            32   27  33 1
            33   27  34 1 #Down
            34   28  35 1
            35   28  36 1 #Up
            36   33  37 1 #Up
            37   33  38 1
            38   35  39 1 #Up
            39   40  37 1 #Up
            40   39  41 1
            41   40  42 1
            42   40  43 1
            43   42  44 1
            44   42  45 1 #Up
            45   43  46 1
            46   43  47 1 #Up
            47   44  48 1
            48   45  49 1
            49   46  50 1 #Down
            50   48  51 1 #Up
            51   52  51 1 #Down
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   53  56 1 #Up
            56   54  57 1
            57   54  58 1 #Up
            58   55  59 1
            59   56  60 1
            60   57  61 1 #Down
            61   59  62 1 #Up
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   64  66 1
            66   65  67 1
            67   65  68 1
            68   66  69 1
            69   67  70 2
            70   69  71 2
            71   69  72 1
            72   70  73 1
            73   73  74 1
            74   74  75 1
            75   75  76 1
            76   76  77 1
            77   77  78 1
            78   78  79 1
            79   79  80 1
            80   80  81 1
            81   81  82 1
            82   82  83 1
            83   83  84 1
            84   84  85 1
            85    8  10 1
            86   18  21 1
            87   35  38 1
            88   46  48 1
            89   57  59 1


entry: C04926
formula: C36H58N3O27R
name:
--- 
- alpha-N-Acetylneuraminyl-2,3-beta-D-galactose-1,3-(alpha-N- acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl-R
- N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl- alpha-neuraminyl-(2->6)]-N-acetyl-D-galactosaminyl-R

kcf:
ATOM        67
            1   O2a O    18.8533  -23.3800
            2   C1y C    18.8533  -22.0267
            3   C1y C    20.0200  -21.3267
            4   C1y C    17.6400  -21.3267
            5   C1y C    20.0200  -19.9733
            6   O1a O    21.2333  -22.0267
            7   C1y C    17.6400  -19.9733
            8   O1a O    16.7067  -22.1667
            9   O2a O    21.1867  -19.2733
            10  O2x O    18.8533  -19.2733
            11  C1b C    16.4733  -19.2733
            12  C1y C    21.2333  -17.9200
            13  C1y C    22.4467  -17.2200
            14  C1y C    20.0200  -17.2200
            15  C1y C    22.4467  -15.8667
            16  N1b N    23.6600  -18.0133
            17  C1y C    20.0200  -15.8667
            18  O1a O    18.8533  -17.8733
            19  O2x O    21.2333  -15.1667
            20  O2a O    23.6133  -15.1667
            21  C5a C    23.6600  -19.3667
            22  C1b C    18.8533  -15.1667
            23  R   R    25.1533  -15.9133
            24  O5a O    22.4933  -20.0667
            25  C1a C    24.8267  -20.0667
            26  C1z C    17.4067  -24.5000
            27  O2x O    16.2400  -23.8000
            28  C1x C    17.4067  -25.8533
            29  C6a C    18.5733  -25.1067
            30  C1y C    15.0267  -24.5000
            31  C1y C    16.2400  -26.5533
            32  O6a O    19.7400  -24.4067
            33  O6a O    18.5733  -26.5067
            34  C1y C    15.0267  -25.8533
            35  O1a O    16.2400  -27.9067
            36  C1c C    13.8133  -23.7533
            37  C1c C    13.8133  -22.3533
            38  C1b C    12.5533  -21.6067
            39  O1a O    12.5533  -20.1600
            40  O1a O    12.5533  -24.5000
            41  O1a O    15.0267  -21.6067
            42  N1b N    13.8133  -26.5533
            43  C5a C    13.8133  -28.0000
            44  C1a C    12.5533  -28.7000
            45  O5a O    15.0267  -28.7000
            46  O2a O    17.6400  -15.8200
            47  O1a O    15.2600  -19.9267
            48  C1z C    15.5400  -14.2333
            49  O2x O    14.3733  -13.5800
            50  C1x C    15.5400  -15.5867
            51  C6a C    16.6600  -13.5800
            52  C1y C    13.2067  -14.2333
            53  C1y C    14.3733  -16.2400
            54  O6a O    16.6600  -12.2733
            55  O6a O    17.8267  -14.2333
            56  C1y C    13.2067  -15.5867
            57  O1a O    14.3733  -17.5933
            58  C1c C    11.9933  -13.5333
            59  C1c C    11.9933  -12.1333
            60  C1b C    10.8267  -11.4333
            61  O1a O    10.8267  -10.0333
            62  N1b N    11.9933  -16.2867
            63  O1a O    13.2067  -11.4333
            64  O1a O    10.7800  -14.2333
            65  C5a C    11.9933  -17.6400
            66  O5a O    13.2067  -18.3400
            67  C1a C    10.7800  -18.3400
BOND        70
            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 #Up
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   17  22 1 #Up
            22   20  23 1
            23   21  24 2
            24   21  25 1
            25    7  10 1
            26   17  19 1
            27   26  27 1
            28   26   1 1 #Down
            29   26  28 1
            30   26  29 1 #Up
            31   27  30 1
            32   28  31 1
            33   29  32 1
            34   29  33 2
            35   30  34 1
            36   31  35 1 #Down
            37   31  34 1
            38   30  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   36  40 1 #Down
            43   37  41 1 #Up
            44   34  42 1 #Up
            45   42  43 1
            46   43  44 1
            47   43  45 2
            48   22  46 1
            49   11  47 1
            50   48  49 1
            51   48  50 1
            52   48  46 1 #Down
            53   48  51 1 #Up
            54   49  52 1
            55   50  53 1
            56   51  54 1
            57   51  55 2
            58   52  56 1
            59   53  57 1 #Down
            60   53  56 1
            61   52  58 1
            62   58  59 1
            63   59  60 1
            64   60  61 1
            65   56  62 1 #Up
            66   59  63 1 #Up
            67   58  64 1 #Down
            68   62  65 1
            69   65  66 2
            70   65  67 1


entry: C04927
formula: C67H113N4O39R
name:
--- 
- N-Acetylneuraminyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N- acetylneuraminyl)-D-galactosyl-D-glucosylceramide
- GD1a
- NeuAc-alpha2->3Gal-beta1->3GalNAc-beta1->4(NeuAc-alpha2->3)LacCer
- NeuAc-alpha2->3Gal-beta1->3GalNAc-beta1->4(NeuAc-alpha2->3)Gal- beta1->4Glc-beta1->1'Cer

kcf:
ATOM        111
            1   C1z C    25.1533  -24.0800
            2   O2a O    22.6800  -21.6533
            3   O2x O    25.1533  -25.4800
            4   C1x C    26.3200  -23.3800
            5   C6a C    23.9400  -24.4067
            6   C1y C    22.6800  -20.3933
            7   C1y C    26.3667  -26.0867
            8   C1y C    27.5333  -24.0800
            9   C1y C    21.5600  -19.6933
            10  C1y C    23.8933  -19.6933
            11  C1y C    27.5333  -25.4333
            12  C1c C    26.3667  -27.4867
            13  O1a O    28.7000  -23.3800
            14  C1y C    21.5600  -18.2933
            15  O2a O    20.3467  -20.3467
            16  C1y C    23.8933  -18.2933
            17  O1a O    25.0600  -20.3933
            18  N1b N    28.7000  -26.0867
            19  C1c C    25.2000  -28.1400
            20  O1a O    27.5800  -28.1400
            21  O2x O    22.6800  -17.6400
            22  C1b C    20.3467  -17.6400
            23  C1y C    19.1333  -21.0933
            24  O2a O    25.0600  -17.6400
            25  C5a C    29.9133  -25.4333
            26  O1a O    24.0333  -27.4867
            27  C1b C    25.2000  -29.4933
            28  C1y C    19.1333  -22.4933
            29  O2x O    17.9200  -20.3933
            30  C1y C    26.2267  -16.9400
            31  O5a O    29.9133  -24.0333
            32  C1a C    31.0800  -26.0400
            33  O1a O    24.0333  -30.1933
            34  C1y C    17.9200  -23.1933
            35  N1b N    20.3467  -23.1933
            36  C1y C    16.7067  -21.0933
            37  C1y C    26.2267  -15.6333
            38  C1y C    27.4400  -17.6400
            39  C1y C    16.7067  -22.4933
            40  O2a O    17.9200  -24.5467
            41  C5a C    20.3467  -24.5933
            42  C1b C    15.4933  -20.4400
            43  O2x O    27.4400  -14.9333
            44  C1b C    25.0600  -14.9333
            45  C1y C    28.6067  -16.9400
            46  O1a O    27.3933  -18.9933
            47  O1a O    15.4933  -23.1933
            48  C1a C    21.5600  -25.2933
            49  O5a O    19.1333  -25.2933
            50  C1y C    28.6067  -15.6333
            51  O1a O    29.8200  -17.6400
            52  O2a O    29.8200  -14.9333
            53  C1b C    31.0333  -15.6333
            54  C1c C    32.1533  -14.8867
            55  C1c C    33.3667  -15.5867
            56  N1b N    32.1533  -13.5333
            57  C2b C    34.5800  -14.8867
            58  O1a O    33.4133  -16.9867
            59  C5a C    33.3200  -12.7867
            60  C2b C    35.7933  -15.5867
            61  O5a O    33.3200  -11.4333
            62  R   R    34.5333  -13.4867
            63  C1b C    37.0067  -14.8400
            64  C1b C    38.2200  -15.5400
            65  C1b C    39.4333  -14.8400
            66  C1b C    40.6467  -15.4933
            67  C1b C    41.8133  -14.7933
            68  C1b C    43.0267  -15.4933
            69  C1b C    44.2400  -14.7933
            70  C1b C    45.4533  -15.4467
            71  C1b C    46.6667  -14.7467
            72  C1b C    47.8800  -15.4467
            73  C1b C    49.0933  -14.7467
            74  C1b C    50.3067  -15.4000
            75  C1a C    51.4733  -14.7000
            76  O6a O    22.9600  -23.4267
            77  O6a O    23.5667  -25.7600
            78  O1a O    23.8467  -15.5867
            79  O1a O    19.1333  -18.3867
            80  O1a O    14.3267  -21.1867
            81  C1y C    16.7067  -25.2467
            82  O2x O    15.4933  -24.5467
            83  C1y C    14.2800  -25.2467
            84  C1y C    14.2800  -26.6467
            85  C1y C    15.4933  -27.3467
            86  C1y C    16.7067  -26.6467
            87  C1b C    13.0667  -24.5467
            88  O1a O    13.1133  -27.3933
            89  O2a O    15.4933  -28.7467
            90  O1a O    17.9200  -27.3467
            91  O1a O    11.8533  -25.2467
            92  C1z C    13.7667  -29.7733
            93  O2x O    12.6000  -29.0733
            94  C1x C    13.7667  -31.1733
            95  C6a C    14.9800  -30.3800
            96  C1y C    11.3867  -29.7733
            97  C1y C    12.6000  -31.8733
            98  O6a O    16.1467  -29.6800
            99  O6a O    14.9800  -31.8267
            100 C1y C    11.3867  -31.1733
            101 O1a O    12.6000  -33.2267
            102 C1c C    10.1733  -29.0267
            103 C1c C    10.1733  -27.6267
            104 C1b C     8.9133  -26.8800
            105 O1a O     8.9133  -25.4333
            106 O1a O     8.9133  -29.7733
            107 O1a O    11.3867  -26.8800
            108 N1b N    10.1733  -31.8733
            109 C5a C    10.1733  -33.3200
            110 C1a C     8.9133  -34.0200
            111 O5a O    11.3867  -34.0200
BOND        116
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   27  33 1
            33   28  34 1
            34   28  35 1 #Down
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   36  42 1 #Up
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1 #Up
            47   41  48 1
            48   41  49 2
            49   43  50 1
            50   45  51 1 #Down
            51   50  52 1 #Up
            52    8  11 1
            53   16  21 1
            54   36  39 1
            55   45  50 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   54  56 1 #Down
            60   55  57 1
            61   55  58 1 #Up
            62   56  59 1
            63   57  60 2
            64   59  61 2
            65   59  62 1
            66   60  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  76 1
            80    5  77 2
            81   44  78 1
            82   22  79 1
            83   42  80 1
            84   81  40 1 #Up
            85   81  82 1
            86   82  83 1
            87   83  84 1
            88   84  85 1
            89   85  86 1
            90   81  86 1
            91   83  87 1 #Up
            92   84  88 1 #Up
            93   85  89 1 #Up
            94   86  90 1 #Down
            95   87  91 1
            96   92  93 1
            97   92  89 1 #Down
            98   92  94 1
            99   92  95 1 #Up
            100  93  96 1
            101  94  97 1
            102  95  98 1
            103  95  99 2
            104  96 100 1
            105  97 101 1 #Down
            106  97 100 1
            107  96 102 1
            108 102 103 1
            109 103 104 1
            110 104 105 1
            111 102 106 1 #Down
            112 103 107 1 #Up
            113 100 108 1 #Up
            114 108 109 1
            115 109 110 1
            116 109 111 2


entry: C04930
formula: C30H50N3O21R
name:
--- 
- N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl- beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R

kcf:
ATOM        55
            1   C1y C     1.9621    0.9759
            2   C1y C     2.6586    1.3793
            3   O2a O     1.9655    0.1690
            4   C1y C     1.2621    1.3793
            5   C1y C     2.6586    2.1862
            6   N1b N     3.3552    0.9793
            7   C1y C     1.2621   -0.2345
            8   C1y C     1.2621    2.1862
            9   O1a O     0.5621    0.9759
            10  O2x O     1.9621    2.5931
            11  O2a O     3.3552    2.5931
            12  C5a C     3.3552    0.1724
            13  C1y C     1.2621   -1.0414
            14  O2x O     0.5655    0.1724
            15  C1b C     0.5621    2.5931
            16  R   R     4.0552    2.1862
            17  C1a C     2.6621   -0.2345
            18  O5a O     4.0586   -0.2345
            19  C1y C     0.5655   -1.4448
            20  O1a O     1.9655   -1.4448
            21  C1y C    -0.1345   -0.2345
            22  O2a O    -0.1379    2.1862
            23  O2a O     0.5655   -2.2517
            24  C1y C    -0.1345   -1.0414
            25  C1b C    -0.8345    0.1724
            26  C1y C    -0.8345    2.6000
            27  C1y C    -0.1276   -2.6690
            28  O1a O    -0.8345   -1.4448
            29  O1a O    -1.5345   -0.2345
            30  C1y C    -1.5379    2.2034
            31  O2x O    -0.8241    3.4069
            32  C1y C    -0.1103   -3.4759
            33  O2x O    -0.8310   -2.2793
            34  C1y C    -2.2276    2.6138
            35  N1b N    -1.5448    1.3966
            36  C1y C    -1.5207    3.8172
            37  C1y C    -0.8000   -3.8897
            38  N1b N     0.5966   -3.8655
            39  C1y C    -1.5241   -2.6966
            40  C1y C    -2.2207    3.4241
            41  O1a O    -2.9310    2.2172
            42  C5a C    -2.2448    1.0000
            43  C1b C    -1.5103    4.6241
            44  C1y C    -1.5069   -3.5000
            45  O1a O    -0.7793   -4.7000
            46  C5a C     0.6138   -4.6690
            47  C1b C    -2.2276   -2.3069
            48  O1a O    -2.9138    3.8310
            49  C1a C    -2.9414    1.4103
            50  O5a O    -2.2586    0.1931
            51  O1a O    -2.2000    5.0379
            52  O1a O    -2.1966   -3.9172
            53  C1a C     1.3207   -5.0621
            54  O5a O    -0.0759   -5.0897
            55  O1a O    -2.9207   -2.7172
BOND        58
            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   13  20 1 #Down
            20   14  21 1
            21   15  22 1
            22   19  23 1 #Up
            23   19  24 1
            24   21  25 1 #Up
            25   26  22 1 #Up
            26   27  23 1 #Up
            27   24  28 1 #Up
            28   25  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1
            32   27  33 1
            33   30  34 1
            34   30  35 1 #Down
            35   31  36 1
            36   32  37 1
            37   32  38 1 #Down
            38   33  39 1
            39   34  40 1
            40   34  41 1 #Up
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1
            44   37  45 1 #Up
            45   38  46 1
            46   39  47 1 #Up
            47   40  48 1 #Down
            48   42  49 1
            49   42  50 2
            50   43  51 1
            51   44  52 1 #Down
            52   46  53 1
            53   46  54 2
            54   47  55 1
            55    8  10 1
            56   21  24 1
            57   36  40 1
            58   39  44 1


entry: C04931
formula: C23H36N6O5S
name:
--- 
- Argatroban
- (2R,4R)-4-Methyl-1[Nalpha-[(3-methyl-1,2,3,4-tetrahydro-8- quinolinyl)sulfonyl]-L-arginyl)]-2-piperadinecarboxylic acid

kcf:
ATOM        35
            1   C8y C    25.9711  -20.7854
            2   C8y C    24.7592  -20.0804
            3   C8y C    25.9652  -22.1894
            4   N1x N    27.1887  -20.0863
            5   S4a S    24.7652  -18.6881
            6   C8x C    23.5475  -20.7854
            7   C8x C    24.7592  -22.8826
            8   C1x C    27.1771  -22.8885
            9   C1x C    28.4004  -20.7970
            10  N1b N    25.9711  -17.9948
            11  O3c O    23.5592  -17.9890
            12  O3c O    26.1109  -19.4680
            13  C8x C    23.5475  -22.1894
            14  C1y C    28.3947  -22.2010
            15  C1c C    25.9711  -16.6024
            16  C1a C    29.5947  -22.9001
            17  C5a C    27.1828  -15.9033
            18  C1b C    24.7652  -15.9033
            19  N1y N    28.3888  -16.6024
            20  O5a O    27.1828  -14.5110
            21  C1b C    23.5592  -16.5966
            22  C1y C    29.5889  -15.9033
            23  C1x C    28.4471  -17.9890
            24  C1b C    22.3533  -15.8975
            25  C1x C    30.7949  -16.6024
            26  C6a C    29.5889  -14.5110
            27  C1x C    29.5830  -18.6881
            28  N1b N    21.1473  -16.5966
            29  C1y C    30.7949  -17.9948
            30  O6a O    30.7949  -13.8119
            31  O6a O    28.3771  -13.8119
            32  C2c C    19.9413  -15.8975
            33  C1a C    32.0006  -18.6939
            34  N1a N    18.7296  -16.5908
            35  N2a N    19.9413  -14.4993
BOND        37
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    5  12 2
            12    6  13 1
            13    8  14 1
            14   10  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 2
            31   28  32 1
            32   29  33 1 #Down
            33   32  34 1
            34   32  35 2
            35    7  13 2
            36    9  14 1
            37   27  29 1


entry: C04932
formula: C68H129N2O20P
name:
--- 
- 2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta- D-glucosamine 1-phosphate
- 2,3-Bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-2,3-bis(3- hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate
- 2,3-Bis-(beta-hydroxymyristoyl)-D-glucosaminyl-(beta-D-1,6)-2,3- bis(beta-hydroxymyristoyl)-D-glucosaminyl beta-phosphate
- 2,3-Bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-(beta-D-1,6)-2,3- bis(3-hydroxy-tetradecanoyl)-D-glucosaminyl beta-phosphate
- Lipid A disaccharide

kcf:
ATOM        91
            1   C1y C     0.6931    2.2207
            2   C1y C     0.6966    1.5966
            3   C1y C     0.1552    2.5345
            4   N1b N     1.2241    2.5276
            5   C1y C     0.1586    1.2931
            6   O7a O     1.2276    1.2897
            7   O2x O    -0.3793    2.2207
            8   O2b O     0.1517    3.1483
            9   C5a C     1.8414    2.5276
            10  C1y C    -0.3793    1.6035
            11  O1a O     0.1552    0.6793
            12  C7a C     1.2207    0.6759
            13  P1b P     0.1517    3.7655
            14  C1b C     2.1724    3.0759
            15  O5a O     2.1517    1.9966
            16  C1b C    -0.9138    1.2966
            17  C1b C     1.7483    0.3621
            18  O7a O     0.6828    0.3724
            19  O1c O     0.1517    4.3793
            20  O1c O    -0.4621    3.7621
            21  O3b O     0.7690    3.7655
            22  C1c C     2.7966    3.0759
            23  O2a O    -1.1897    0.6414
            24  C1c C     1.7586   -0.2448
            25  C1b C     3.0690    3.5931
            26  O1a O     3.0724    2.5276
            27  C1y C    -2.0586    0.5931
            28  C1b C     2.2724   -0.5655
            29  O1a O     1.2069   -0.5552
            30  C1b C     3.6862    3.5966
            31  C1y C    -2.0586   -0.0310
            32  O2x O    -2.6000    0.9000
            33  C1b C     2.2655   -1.1828
            34  C1b C     3.9931    4.1276
            35  C1y C    -2.6000   -0.3448
            36  N1b N    -1.5310   -0.3379
            37  C1y C    -3.1310    0.5931
            38  C1b C     2.7966   -1.4931
            39  C1b C     4.6069    4.1276
            40  C1y C    -3.1310   -0.0310
            41  O7a O    -2.6000   -0.9586
            42  C5a C    -1.5379   -0.9517
            43  C1b C    -3.6655    0.9000
            44  C1b C     2.7897   -2.1103
            45  C1b C     4.9138    4.6552
            46  O1a O    -3.6655   -0.3345
            47  C7a C    -3.1379   -1.2586
            48  C1b C    -0.9966   -1.2897
            49  O5a O    -2.0724   -1.2552
            50  O1a O    -3.6655    1.5138
            51  C1b C     3.3207   -2.4207
            52  C1b C     4.6069    5.1897
            53  C1b C    -3.1448   -1.8724
            54  O7a O    -3.6690   -0.9483
            55  C1c C    -0.9931   -1.8448
            56  C1b C     3.8552   -2.1207
            57  C1b C     3.9897    5.1897
            58  C1c C    -3.6793   -2.1759
            59  C1b C    -0.4862   -2.1931
            60  O1a O    -1.5517   -2.1828
            61  C1b C     3.8621   -1.5035
            62  C1b C     3.6828    4.6552
            63  C1b C    -3.6862   -2.7897
            64  O1a O    -4.2103   -1.8621
            65  C1b C    -0.4793   -2.7552
            66  C1b C     3.3310   -1.1931
            67  C1b C     3.0690    4.6552
            68  C1b C    -4.2207   -3.0931
            69  C1b C     0.0379   -3.1207
            70  C1b C     3.3379   -0.5759
            71  C1b C     2.7621    4.1276
            72  C1b C    -4.2276   -3.7069
            73  C1b C     0.0310   -3.7379
            74  C1b C     2.8069   -0.2621
            75  C1a C     2.1448    4.1276
            76  C1b C    -4.7655   -4.0103
            77  C1b C     0.5621   -4.0483
            78  C1a C     2.7966    0.3931
            79  C1b C    -4.7690   -4.6241
            80  C1b C     1.0966   -3.7483
            81  C1b C    -4.2414   -4.9379
            82  C1b C     1.1035   -3.1310
            83  C1b C    -3.7034   -4.6345
            84  C1b C     0.5724   -2.8172
            85  C1b C    -3.7000   -4.0207
            86  C1b C     0.5793   -2.2034
            87  C1b C    -3.1621   -3.7172
            88  C1b C     0.0517   -1.8897
            89  C1b C    -3.1552   -3.1034
            90  C1a C     0.0552   -1.2759
            91  C1a C    -2.6207   -2.8000
BOND        92
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 1
            20   13  21 2
            21   14  22 1
            22   16  23 1
            23   17  24 1
            24   22  25 1
            25   22  26 1
            26   27  23 1 #Up
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   27  31 1
            31   27  32 1
            32   28  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 1 #Down
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   35  40 1
            40   35  41 1 #Up
            41   36  42 1
            42   37  43 1 #Up
            43   38  44 1
            44   39  45 1
            45   40  46 1 #Down
            46   41  47 1
            47   42  48 1
            48   42  49 2
            49   43  50 1
            50   44  51 1
            51   45  52 1
            52   47  53 1
            53   47  54 2
            54   48  55 1
            55   51  56 1
            56   52  57 1
            57   53  58 1
            58   55  59 1
            59   55  60 1
            60   56  61 1
            61   57  62 1
            62   58  63 1
            63   58  64 1
            64   59  65 1
            65   61  66 1
            66   62  67 1
            67   63  68 1
            68   65  69 1
            69   66  70 1
            70   67  71 1
            71   68  72 1
            72   69  73 1
            73   70  74 1
            74   71  75 1
            75   72  76 1
            76   73  77 1
            77   74  78 1
            78   76  79 1
            79   77  80 1
            80   79  81 1
            81   80  82 1
            82   81  83 1
            83   82  84 1
            84   83  85 1
            85   84  86 1
            86   85  87 1
            87   86  88 1
            88   87  89 1
            89   88  90 1
            90   89  91 1
            91    7  10 1
            92   37  40 1


entry: C04934
formula: C30H50N3O21R
name:
--- 
- N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)- (N-acetyl-beta-D-glucosaminyl-1,4)-alpha-D-mannosyl-R
- 2,4,6-Tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R

kcf:
ATOM        55
            1   C1y C     8.6277   -6.4983
            2   C1y C     9.3510   -6.0882
            3   O2x O     8.6264   -7.3302
            4   C1y C    10.0696   -6.5120
            5   C1y C     9.3325   -7.7383
            6   C1y C    10.0558   -7.3324
            7   O1a O    10.7838   -6.1070
            8   O1a O    10.7619   -7.7511
            9   C1b C     9.3281   -8.5611
            10  O1a O    10.0373   -8.9762
            11  N1b N     9.3586   -5.2583
            12  C5a C    10.0718   -4.8460
            13  C1a C    10.0712   -4.0232
            14  O5a O    10.7868   -5.2579
            15  O2a O     7.9236   -6.0608
            16  N1b N     5.0842   -7.7187
            17  C5a C     5.0746   -8.5477
            18  C1y C     5.7892   -5.6626
            19  C1y C     5.7892   -4.8290
            20  C1y C     6.4992   -6.0788
            21  O2a O     5.0750   -6.0642
            22  O2x O     6.4992   -4.4198
            23  C1b C     5.0784   -4.4198
            24  C1y C     7.2169   -5.6626
            25  O1a O     6.4958   -6.8936
            26  C1y C     4.3642   -6.4776
            27  C1y C     7.2169   -4.8290
            28  O2a O     4.3186   -4.8711
            29  C1y C     4.3642   -7.3070
            30  O2x O     3.6431   -6.0642
            31  O2a O     7.9236   -4.4122
            32  C1y C     3.9026   -4.1645
            33  C1y C     3.6431   -7.7232
            34  C1y C     2.9365   -6.4776
            35  R   R     8.6648   -4.7755
            36  C1y C     3.0766   -4.1680
            37  O2x O     4.3117   -3.4434
            38  C1y C     2.9365   -7.3070
            39  O1a O     3.6431   -8.5457
            40  C1b C     2.2264   -6.0642
            41  C1y C     2.6529   -3.4503
            42  N1b N     2.5850   -5.0697
            43  C1y C     3.8991   -2.7326
            44  O1a O     2.2264   -7.7128
            45  O1a O     1.5156   -6.4741
            46  C1y C     3.0697   -2.7361
            47  O1a O     1.8303   -3.4503
            48  C5a C     1.7728   -5.0594
            49  C1b C     4.3049   -2.0219
            50  O1a O     2.6598   -2.0294
            51  C1a C     1.3491   -4.3665
            52  O5a O     1.3560   -5.7908
            53  O1a O     3.8965   -1.3168
            54  O5a O     4.3512   -8.9560
            55  C1a C     5.7884   -8.9727
BOND        58
            1     1   3 1
            2     2  11 1 #Down
            3     2   4 1
            4    11  12 1
            5     3   5 1
            6    12  13 1
            7     4   6 1
            8    12  14 2
            9     1  15 1 #Up
            10    4   7 1 #Up
            11    6   8 1 #Down
            12    5   6 1
            13   16  17 1
            14   18  19 1
            15   18  20 1
            16   18  21 1 #Down
            17   19  22 1
            18   19  23 1 #Up
            19   20  24 1
            20   20  25 1 #Up
            21   26  21 1 #Up
            22   22  27 1
            23   23  28 1
            24   24  15 1 #Up
            25   26  29 1
            26   26  30 1
            27   27  31 1 #Down
            28   32  28 1 #Up
            29   29  33 1
            30   30  34 1
            31   31  35 1
            32   32  36 1
            33   32  37 1
            34   33  38 1
            35   33  39 1 #Up
            36   34  40 1 #Up
            37   36  41 1
            38   36  42 1 #Down
            39   37  43 1
            40   38  44 1 #Down
            41   40  45 1
            42   41  46 1
            43   41  47 1 #Up
            44   42  48 1
            45   43  49 1 #Up
            46   46  50 1 #Down
            47   48  51 1
            48   48  52 2
            49   24  27 1
            50   34  38 1
            51   43  46 1
            52    5   9 1 #Up
            53   49  53 1
            54   29  16 1 #Down
            55    1   2 1
            56   17  54 2
            57    9  10 1
            58   17  55 1


entry: C04936
formula: C56H96N3O31R
name:
--- 
- alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide
- Neu5Ac-alpha2->3Gal-beta1->4GlcNAc-beta1->3Gal-beta1->4Glc-beta1- >1'Cer

kcf:
ATOM        91
            1   C1c C    25.6200   -7.6533
            2   C1c C    26.8333   -8.3067
            3   N1b N    25.6200   -6.2533
            4   C1b C    24.4067   -8.3533
            5   C2b C    28.0467   -7.6067
            6   O1a O    26.8800   -9.7533
            7   C5a C    26.7867   -5.5067
            8   O2a O    23.1933   -7.6533
            9   C2b C    29.3067   -8.3067
            10  O5a O    26.7867   -4.1067
            11  R   R    28.0467   -6.2067
            12  C1b C    30.5200   -7.6067
            13  C1b C    31.7333   -8.2600
            14  C1b C    32.9467   -7.5600
            15  C1b C    34.1600   -8.2600
            16  C1b C    35.3733   -7.5600
            17  C1b C    36.5867   -8.2133
            18  C1b C    37.8000   -7.5133
            19  C1b C    39.0600   -8.2133
            20  C1b C    40.2733   -7.4667
            21  C1b C    41.4867   -8.1667
            22  C1b C    42.7000   -7.4667
            23  C1b C    43.9133   -8.1667
            24  C1a C    45.1267   -7.4200
            25  C1y C    14.7000  -15.3533
            26  C1y C    14.7000  -16.7533
            27  O2a O    15.9133  -14.6533
            28  O2x O    13.4867  -14.6533
            29  C1y C    13.4867  -17.5000
            30  N1b N    15.9133  -17.4533
            31  C1y C    15.9133  -13.2533
            32  C1y C    12.2733  -15.3533
            33  C1y C    12.2733  -16.7533
            34  O1a O    13.4867  -18.9000
            35  C5a C    15.9133  -18.8533
            36  C1y C    17.1267  -12.5533
            37  C1y C    14.7000  -12.5533
            38  C1b C    11.0600  -14.6533
            39  O2a O    11.0600  -17.4533
            40  C1a C    17.1267  -19.5533
            41  O5a O    14.7000  -19.5533
            42  C1y C    17.1267  -11.1533
            43  O1a O    18.3400  -13.2533
            44  C1y C    14.7000  -11.1533
            45  O1a O    13.4867  -13.2533
            46  O1a O    11.0600  -13.2533
            47  C1y C     9.8933  -18.1533
            48  O2a O    18.3400  -10.4533
            49  O2x O    15.9133  -10.4533
            50  C1b C    13.4867  -10.4533
            51  O2x O     8.6333  -17.4533
            52  C1y C     9.8933  -19.5533
            53  C1y C    19.5533   -9.7533
            54  O1a O    13.4867   -9.0533
            55  C1y C     7.4200  -18.1533
            56  C1y C     8.6333  -20.3000
            57  O1a O    11.0600  -20.2533
            58  C1y C    19.5533   -8.3533
            59  C1y C    20.7667  -10.4533
            60  C1y C     7.4200  -19.5533
            61  C1b C     6.2067  -17.4533
            62  O2a O     8.6333  -21.6533
            63  O2x O    20.7667   -7.6533
            64  C1b C    18.3867   -7.6533
            65  C1y C    21.9800   -9.7533
            66  O1a O    20.7667  -11.8533
            67  O1a O     6.2067  -20.2533
            68  O1a O     6.2067  -16.0533
            69  C1y C    21.9800   -8.3533
            70  O1a O    17.3133   -8.5400
            71  O1a O    23.1933  -10.4533
            72  C1z C     6.8600  -22.7267
            73  O2x O     5.6933  -22.0267
            74  C1x C     6.8600  -24.0800
            75  C6a C     8.0267  -23.3333
            76  C1y C     4.4800  -22.7267
            77  C1y C     5.6933  -24.7800
            78  O6a O     9.1933  -22.6333
            79  O6a O     8.0267  -24.7333
            80  C1y C     4.4800  -24.0800
            81  O1a O     5.6933  -26.1333
            82  C1c C     3.2667  -21.9800
            83  C1c C     3.2667  -20.5800
            84  C1b C     2.0067  -19.8333
            85  O1a O     2.0067  -18.3867
            86  O1a O     2.0067  -22.7267
            87  O1a O     4.4800  -19.8333
            88  N1b N     3.2667  -24.7800
            89  C5a C     3.2667  -26.2267
            90  C1a C     2.0067  -26.9267
            91  O5a O     4.4800  -26.9267
BOND        95
            1    23  24 1
            2     1   2 1
            3     1   3 1 #Down
            4     1   4 1
            5     2   5 1
            6     2   6 1 #Up
            7     3   7 1
            8     4   8 1
            9     5   9 2
            10    7  10 2
            11    7  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   25  26 1
            25   25  27 1 #Up
            26   25  28 1
            27   26  29 1
            28   26  30 1 #Down
            29   31  27 1 #Up
            30   28  32 1
            31   29  33 1
            32   29  34 1 #Up
            33   30  35 1
            34   31  36 1
            35   31  37 1
            36   32  38 1 #Up
            37   33  39 1 #Down
            38   35  40 1
            39   35  41 2
            40   36  42 1
            41   36  43 1 #Down
            42   37  44 1
            43   37  45 1 #Up
            44   38  46 1
            45   47  39 1 #Up
            46   42  48 1 #Up
            47   42  49 1
            48   44  50 1 #Up
            49   47  51 1
            50   47  52 1
            51   53  48 1 #Down
            52   50  54 1
            53   51  55 1
            54   52  56 1
            55   52  57 1 #Down
            56   53  58 1
            57   53  59 1
            58   55  60 1
            59   55  61 1 #Up
            60   56  62 1 #Up
            61   58  63 1
            62   58  64 1 #Up
            63   59  65 1
            64   59  66 1 #Up
            65   60  67 1 #Up
            66   61  68 1
            67   63  69 1
            68   64  70 1
            69   65  71 1 #Down
            70   69   8 1 #Up
            71   32  33 1
            72   44  49 1
            73   56  60 1
            74   65  69 1
            75   72  73 1
            76   72  62 1 #Down
            77   72  74 1
            78   72  75 1 #Up
            79   73  76 1
            80   74  77 1
            81   75  78 1
            82   75  79 2
            83   76  80 1
            84   77  81 1 #Down
            85   77  80 1
            86   76  82 1
            87   82  83 1
            88   83  84 1
            89   84  85 1
            90   82  86 1 #Down
            91   83  87 1 #Up
            92   80  88 1 #Up
            93   88  89 1
            94   89  90 1
            95   89  91 2


entry: C04937
formula: C34H57N2O26R
name:
--- 
- N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl- beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R

kcf:
ATOM        63
            1   C1y C     1.0414   -0.9759
            2   C1y C     1.7517   -1.3931
            3   O2a O     1.0483   -0.1517
            4   O2x O     0.3241   -1.3828
            5   O2a O     2.4690   -0.9828
            6   C1y C     1.7483   -2.2172
            7   C1y C     1.0517    0.6690
            8   C1y C     0.3172   -2.2069
            9   C1y C     3.1759   -1.4138
            10  C1y C     1.0310   -2.6241
            11  O1a O     2.4621   -2.6345
            12  C1y C     0.3345    1.0828
            13  C1y C     1.7621    1.0828
            14  C1b C    -0.4000   -2.6138
            15  C1y C     3.9000   -1.0172
            16  O2x O     3.1552   -2.2345
            17  O1a O     1.0241   -3.4517
            18  C1y C     0.3345    1.9069
            19  O1a O    -0.3793    0.6690
            20  C1y C     1.7621    1.9069
            21  O1a O     2.4759    0.6690
            22  O1a O    -0.4069   -3.4414
            23  C1y C     4.6034   -1.4414
            24  N1b N     3.9172   -0.1931
            25  C1y C     3.8621   -2.6655
            26  O2x O     1.0517    2.3207
            27  C1b C    -0.3793    2.3207
            28  O2a O     2.4759    2.3207
            29  C1y C     4.5862   -2.2690
            30  O1a O     5.3241   -1.0448
            31  C5a C     4.6414    0.2069
            32  C1b C     3.8414   -3.4897
            33  O2a O    -1.0931    1.9103
            34  R   R     3.1931    1.9069
            35  O1a O     5.2897   -2.6966
            36  C1a C     5.3448   -0.2241
            37  O5a O     4.6586    1.0310
            38  O1a O     4.5483   -3.9172
            39  C1y C    -1.8207    2.3000
            40  C1y C    -2.5207    1.8621
            41  O2x O    -1.8483    3.1207
            42  O2a O    -2.4931    1.0414
            43  C1y C    -3.2483    2.2483
            44  C1y C    -2.5759    3.5103
            45  C1y C    -3.2069    0.6276
            46  C1y C    -3.2759    3.0759
            47  O1a O    -3.9483    1.8138
            48  C1b C    -2.6034    4.3379
            49  C1y C    -3.2069   -0.1966
            50  O2x O    -3.9207    1.0414
            51  O1a O    -4.0034    3.4621
            52  O1a O    -3.3310    4.7241
            53  C1y C    -3.9207   -0.6103
            54  N1b N    -2.4931   -0.6103
            55  C1y C    -4.6379    0.6276
            56  C1y C    -4.6379   -0.1966
            57  O1a O    -3.9207   -1.4345
            58  C5a C    -2.4931   -1.4345
            59  C1b C    -5.3517    1.0414
            60  O1a O    -5.3517   -0.6103
            61  C1a C    -3.2069   -1.8483
            62  O5a O    -1.7793   -1.8448
            63  O1a O    -6.0655    0.6276
BOND        67
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     9   5 1 #Up
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   10  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   15  23 1
            23   15  24 1 #Down
            24   16  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1 #Up
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1
            31   25  32 1 #Up
            32   27  33 1
            33   28  34 1
            34   29  35 1 #Down
            35   31  36 1
            36   31  37 2
            37   32  38 1
            38   39  33 1 #Down
            39   39  40 1
            40   39  41 1
            41   40  42 1 #Up
            42   40  43 1
            43   41  44 1
            44   45  42 1 #Up
            45   43  46 1
            46   43  47 1 #Up
            47   44  48 1 #Up
            48   45  49 1
            49   45  50 1
            50   46  51 1 #Down
            51   48  52 1
            52   49  53 1
            53   49  54 1 #Down
            54   50  55 1
            55   53  56 1
            56   53  57 1 #Up
            57   54  58 1
            58   55  59 1 #Up
            59   56  60 1 #Down
            60   58  61 1
            61   58  62 2
            62   59  63 1
            63    8  10 1
            64   20  26 1
            65   25  29 1
            66   44  46 1
            67   55  56 1


entry: C04938
formula: C53H92N3O28R
name:
--- 
- N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide

kcf:
ATOM        85
            1   C1y C    -0.9448   -0.2138
            2   C1y C    -0.9448   -0.8103
            3   O2a O    -0.4345    0.0793
            4   O2x O    -1.4586    0.0793
            5   C1y C    -1.4586   -1.1103
            6   N1b N    -0.3828   -1.3379
            7   C1y C    -0.4345    0.6690
            8   C1y C    -1.9690   -0.2138
            9   C1y C    -1.9690   -0.8103
            10  O1a O    -1.4621   -1.7000
            11  C5a C    -0.3828   -1.9276
            12  C1y C     0.0828    0.9690
            13  C1y C    -0.9414    0.9690
            14  C1b C    -2.4793    0.0793
            15  O2a O    -2.4828   -1.1035
            16  C1a C    -0.8931   -2.2207
            17  O5a O     0.1276   -2.2207
            18  C1y C     0.0828    1.5655
            19  O1a O     0.5931    0.6759
            20  C1y C    -0.9414    1.5655
            21  O1a O    -1.4552    0.6759
            22  O1a O    -2.4793    0.6690
            23  C1y C    -2.9897   -1.4000
            24  O2a O     0.5931    1.8586
            25  O2x O    -0.4345    1.8586
            26  C1b C    -1.4517    1.8586
            27  C1y C    -2.9897   -1.9931
            28  O2x O    -3.5069   -1.1035
            29  C1y C     1.1035    2.1517
            30  O1a O    -1.4517    2.4483
            31  C1y C    -3.5069   -2.2966
            32  O1a O    -2.4793   -2.2862
            33  C1y C    -4.0172   -1.4000
            34  C1y C     1.1035    2.7483
            35  C1y C     1.6138    1.8517
            36  O2a O    -3.5103   -2.8828
            37  C1y C    -4.0172   -1.9931
            38  C1b C    -4.5276   -1.1035
            39  O2x O     1.6138    3.0414
            40  C1b C     0.5966    3.0414
            41  C1y C     2.1310    2.1517
            42  O1a O     1.6138    1.2621
            43  C1y C    -4.0172   -3.1793
            44  O1a O    -4.5276   -2.2862
            45  O1a O    -4.5276   -0.5172
            46  C1y C     2.1310    2.7483
            47  O1a O     0.5966    3.6310
            48  O1a O     2.6414    1.8586
            49  C1y C    -4.0172   -3.7724
            50  O2x O    -4.5345   -2.8828
            51  O2a O     2.6414    3.0448
            52  C1y C    -4.5345   -4.0759
            53  N1b N    -3.4586   -4.3035
            54  C1y C    -5.0448   -3.1793
            55  C1b C     3.1483    3.3414
            56  C1y C    -5.0448   -3.7724
            57  O1a O    -4.5345   -4.6621
            58  C5a C    -3.4586   -4.8897
            59  C1b C    -5.5552   -2.8828
            60  C1c C     3.6586    3.0448
            61  O1a O    -5.5552   -4.0655
            62  C1a C    -3.9690   -5.1862
            63  O5a O    -2.9448   -5.1828
            64  O1a O    -5.5552   -2.2966
            65  C1c C     4.1724    3.3414
            66  N1b N     3.6586    2.4586
            67  C2b C     4.6828    3.0448
            68  O1a O     4.1724    3.9276
            69  C5a C     3.1483    2.1621
            70  C2b C     5.1931    3.3414
            71  O5a O     3.1483    1.5724
            72  R   R     2.6414    2.4586
            73  C1b C     5.7000    3.0448
            74  C1b C     6.2103    3.3414
            75  C1b C     6.7207    3.0448
            76  C1b C     6.7138    2.4552
            77  C1b C     6.2000    2.1690
            78  C1b C     6.1931    1.5793
            79  C1b C     5.6793    1.2931
            80  C1b C     5.6724    0.7034
            81  C1b C     5.1586    0.4138
            82  C1b C     5.1517   -0.1724
            83  C1b C     4.6379   -0.4621
            84  C1b C     4.6310   -1.0517
            85  C1a C     4.1172   -1.3379
BOND        89
            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     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 #Down
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1 #Up
            24   18  25 1
            25   20  26 1 #Up
            26   23  27 1
            27   23  28 1
            28   29  24 1 #Down
            29   26  30 1
            30   27  31 1
            31   27  32 1 #Down
            32   28  33 1
            33   29  34 1
            34   29  35 1
            35   31  36 1 #Up
            36   31  37 1
            37   33  38 1 #Up
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   35  42 1 #Up
            42   43  36 1 #Up
            43   37  44 1 #Up
            44   38  45 1
            45   39  46 1
            46   40  47 1
            47   41  48 1 #Down
            48   43  49 1
            49   43  50 1
            50   46  51 1 #Up
            51   49  52 1
            52   49  53 1 #Down
            53   50  54 1
            54   51  55 1
            55   52  56 1
            56   52  57 1 #Up
            57   53  58 1
            58   54  59 1 #Up
            59   55  60 1
            60   56  61 1 #Down
            61   58  62 1
            62   58  63 2
            63   59  64 1
            64   60  65 1
            65   60  66 1
            66   65  67 1
            67   65  68 1
            68   66  69 1
            69   67  70 2
            70   69  71 2
            71   69  72 1
            72   70  73 1
            73   73  74 1
            74   74  75 1
            75   75  76 1
            76   76  77 1
            77   77  78 1
            78   78  79 1
            79   79  80 1
            80   80  81 1
            81   81  82 1
            82   82  83 1
            83   83  84 1
            84   84  85 1
            85    8   9 1
            86   20  25 1
            87   33  37 1
            88   41  46 1
            89   54  56 1


entry: C04939
formula: C53H92N3O28R
name:
--- 
- N-Acetyl-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide

kcf:
ATOM        85
            1   C1y C    -0.6138   -0.3966
            2   C1y C    -0.6138   -0.9241
            3   O2a O    -0.1621   -0.1345
            4   O2x O    -1.0724   -0.1345
            5   C1y C    -1.0724   -1.1931
            6   N1b N    -0.1172   -1.3966
            7   C1y C    -0.1586    0.3897
            8   C1y C    -1.5276   -0.3966
            9   C1y C    -1.5276   -0.9241
            10  O1a O    -1.0759   -1.7172
            11  C5a C    -0.1138   -1.9207
            12  C1y C     0.3000    0.6586
            13  C1y C    -0.6138    0.6586
            14  C1b C    -1.9828   -0.1345
            15  O2a O    -1.9828   -1.1862
            16  C1a C    -0.5690   -2.1828
            17  O5a O     0.3414   -2.1793
            18  C1y C     0.3000    1.1897
            19  O1a O     0.7552    0.3966
            20  C1y C    -0.6138    1.1897
            21  O1a O    -1.0690    0.4000
            22  O1a O    -1.9828    0.3897
            23  C1y C    -2.4379   -1.4483
            24  O2a O     0.7552    1.4517
            25  O2x O    -0.1586    1.4517
            26  C1b C    -1.0690    1.4517
            27  O2x O    -2.8966   -1.1862
            28  C1y C    -2.4379   -1.9793
            29  C1y C     1.2103    1.7138
            30  O1a O    -1.0690    1.9759
            31  C1y C    -3.3517   -1.4483
            32  C1y C    -2.8966   -2.2483
            33  O1a O    -1.9828   -2.2414
            34  C1y C     1.2103    2.2448
            35  C1y C     1.6655    1.4448
            36  C1b C    -3.8069   -1.1862
            37  C1y C    -3.3517   -1.9793
            38  O1a O    -2.9000   -2.7724
            39  O2x O     1.6655    2.5069
            40  C1b C     0.7552    2.5069
            41  C1y C     2.1241    1.7138
            42  O1a O     1.6621    0.9207
            43  O2a O    -4.2414   -1.4759
            44  O1a O    -3.8069   -2.2414
            45  C1y C     2.1241    2.2448
            46  O1a O     0.7552    3.0310
            47  O1a O     2.5793    1.4517
            48  C1y C    -4.6966   -1.7379
            49  O2a O     2.5759    2.5103
            50  C1y C    -4.6966   -2.2690
            51  O2x O    -5.1552   -1.4759
            52  C1b C     3.0310    2.7724
            53  C1y C    -5.1552   -2.5379
            54  N1b N    -4.1966   -2.7379
            55  C1y C    -5.6103   -1.7379
            56  C1c C     3.4862    2.5103
            57  C1y C    -5.6103   -2.2690
            58  O1a O    -5.1552   -3.0621
            59  C5a C    -4.1966   -3.2655
            60  C1b C    -6.0621   -1.4759
            61  C1c C     3.9414    2.7724
            62  N1b N     3.4862    1.9828
            63  O1a O    -6.0655   -2.5276
            64  C1a C    -4.6517   -3.5241
            65  O5a O    -3.7414   -3.5241
            66  O1a O    -6.0621   -0.9517
            67  C2b C     4.3966    2.5103
            68  O1a O     3.9414    3.2966
            69  C5a C     3.0310    1.7207
            70  C2b C     4.8517    2.7724
            71  O5a O     3.0310    1.1966
            72  R   R     2.5759    1.9828
            73  C1b C     5.3035    2.5103
            74  C1b C     5.7586    2.7724
            75  C1b C     6.2103    2.5069
            76  C1b C     6.2035    1.9828
            77  C1b C     5.7483    1.7276
            78  C1b C     5.7414    1.2034
            79  C1b C     5.2828    0.9483
            80  C1b C     5.2793    0.4207
            81  C1b C     4.8207    0.1655
            82  C1b C     4.8138   -0.3586
            83  C1b C     4.3586   -0.6138
            84  C1b C     4.3517   -1.1379
            85  C1a C     3.8931   -1.3966
BOND        89
            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     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 #Down
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1 #Up
            24   18  25 1
            25   20  26 1 #Up
            26   23  27 1
            27   23  28 1
            28   29  24 1 #Down
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Down
            33   29  34 1
            34   29  35 1
            35   31  36 1 #Up
            36   31  37 1
            37   32  38 1 #Up
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   35  42 1 #Up
            42   36  43 1
            43   37  44 1 #Up
            44   39  45 1
            45   40  46 1
            46   41  47 1 #Down
            47   48  43 1 #Up
            48   45  49 1 #Up
            49   48  50 1
            50   48  51 1
            51   49  52 1
            52   50  53 1
            53   50  54 1 #Down
            54   51  55 1
            55   52  56 1
            56   53  57 1
            57   53  58 1 #Up
            58   54  59 1
            59   55  60 1 #Up
            60   56  61 1
            61   56  62 1
            62   57  63 1 #Down
            63   59  64 1
            64   59  65 2
            65   60  66 1
            66   61  67 1
            67   61  68 1
            68   62  69 1
            69   67  70 2
            70   69  71 2
            71   69  72 1
            72   70  73 1
            73   73  74 1
            74   74  75 1
            75   75  76 1
            76   76  77 1
            77   77  78 1
            78   78  79 1
            79   79  80 1
            80   80  81 1
            81   81  82 1
            82   82  83 1
            83   83  84 1
            84   84  85 1
            85    8   9 1
            86   20  25 1
            87   32  37 1
            88   41  45 1
            89   55  57 1


