# compounds

entry: C04217
name: --- - all-trans-Pentaprenyl diphosphate
formula: C25H44O7P2
kcf:
ATOM        34
            1   C1b C    -0.5212   -5.4331
            2   C2b C    12.0769   -5.8137
            3   C2c C    12.8205   -5.4262
            4   C1b C    11.3249   -5.4262
            5   C1a C    12.8205   -4.6428
            6   C2b C     9.0899   -5.8137
            7   C2c C     9.8376   -5.4262
            8   C1b C     8.3504   -5.4262
            9   C1b C    10.5813   -5.8137
            10  C1a C     9.8376   -4.6428
            11  C2b C     6.1070   -5.8137
            12  C2c C     6.8506   -5.4262
            13  C1b C     5.3634   -5.4262
            14  C1b C     7.5942   -5.8137
            15  C1a C     6.8506   -4.6428
            16  C2b C     3.1282   -5.8137
            17  C2c C     3.8719   -5.4262
            18  C1b C     2.3846   -5.4262
            19  C1b C     4.6197   -5.8137
            20  C1a C     3.8719   -4.6428
            21  C2b C     0.1858   -5.8122
            22  C2c C     0.9130   -5.4331
            23  C1b C     1.6318   -5.8122
            24  C1a C     0.9130   -4.6824
            25  C1a C    13.5625   -5.8125
            26  O2b O    -1.3222   -5.9139
            27  P1b P    -2.1460   -5.9129
            28  O2c O    -2.9625   -5.9164
            29  O1c O    -2.1426   -5.0930
            30  O3b O    -2.1460   -6.7329
            31  P1b P    -3.7859   -5.9129
            32  O1c O    -4.6059   -5.9129
            33  O1c O    -3.7859   -5.0930
            34  O3b O    -3.7893   -6.7329
BOND        33
            1    14   8 1
            2    16  17 2
            3    16  18 1
            4    17  19 1
            5    17  20 1
            6    19  13 1
            7     1  21 1
            8    21  22 2
            9    22  23 1
            10   22  24 1
            11   23  18 1
            12    2   3 2
            13    2   4 1
            14    3  25 1
            15    3   5 1
            16    6   7 2
            17    1  26 1
            18    6   8 1
            19    7   9 1
            20    7  10 1
            21    9   4 1
            22   11  12 2
            23   11  13 1
            24   12  14 1
            25   12  15 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 2
            30   28  31 1
            31   31  32 1
            32   31  33 1
            33   31  34 2


entry: C04218
name: --- - alpha,alpha'-Trehalose 6-mycolate
formula: C44H82O13
kcf:
ATOM        57
            1   C1b C     9.6948   -7.0137
            2   C1b C    10.4092   -6.6012
            3   C1b C     8.9803   -6.6012
            4   C1b C     8.2658   -7.0137
            5   C1b C     7.5513   -6.6012
            6   C1b C     6.8369   -7.0137
            7   C1b C     6.1224   -6.6012
            8   C2b C     5.4079   -7.0137
            9   C2b C     4.6935   -6.6012
            10  C1b C     3.9790   -7.0137
            11  C1b C     3.2645   -6.6012
            12  C1b C     2.5500   -7.0137
            13  C1b C     1.8356   -6.6012
            14  C1b C     1.1211   -7.0137
            15  C1a C     0.4066   -6.6012
            16  C1c C    11.1237   -7.0137
            17  C1b C    13.4569   -5.6811
            18  C1b C    14.1714   -5.2686
            19  C1b C    14.8858   -5.6811
            20  C1b C    15.6003   -5.2686
            21  C1b C    16.3148   -5.6811
            22  C1b C    17.0293   -5.2686
            23  C1b C    17.7437   -5.6811
            24  C1b C    18.4582   -5.2686
            25  C1b C    19.1727   -5.6811
            26  C1b C    19.8871   -5.2686
            27  C1b C    20.6016   -5.6811
            28  C1y C    14.6755   -9.0530
            29  O2a O    15.3755   -8.6427
            30  O2x O    13.9577   -8.6461
            31  C1y C    14.6755   -9.8745
            32  C1y C    16.0866   -8.2350
            33  C1y C    13.2466   -9.0530
            34  C1y C    13.9577  -10.2992
            35  O1a O    15.4342  -10.2303
            36  O2x O    16.7977   -8.6565
            37  C1y C    16.0866   -7.4102
            38  C1y C    13.2466   -9.8745
            39  C1b C    12.5424   -8.6461
            40  O1a O    13.9542  -11.1138
            41  C1y C    17.5156   -8.2350
            42  C1y C    16.7977   -7.0033
            43  O1a O    15.3824   -7.0033
            44  O1a O    12.5355  -10.2855
            45  O7a O    12.5424   -7.8316
            46  C1y C    17.5156   -7.4102
            47  C1b C    18.2198   -8.6461
            48  O1a O    16.7943   -6.1853
            49  C7a C    12.5424   -7.0137
            50  O1a O    18.2198   -6.9999
            51  O1a O    18.9309   -8.2316
            52  C1c C    11.8314   -6.6026
            53  O7a O    13.2466   -6.6026
            54  C1b C    11.8417   -5.6880
            55  O1a O    11.1237   -7.8316
            56  C1b C    12.6113   -5.2432
            57  C1a C    21.3161   -5.2686
BOND        58
            1     2  16 1
            2     8   9 2
            3    17  18 1
            4     4   5 1
            5    18  19 1
            6     9  10 1
            7    19  20 1
            8     1   3 1
            9    20  21 1
            10   10  11 1
            11   21  22 1
            12    5   6 1
            13   22  23 1
            14   11  12 1
            15   23  24 1
            16    1   2 1
            17   24  25 1
            18   12  13 1
            19   25  26 1
            20    6   7 1
            21   26  27 1
            22   13  14 1
            23    3   4 1
            24   14  15 1
            25   28  29 1 #Down
            26   28  30 1
            27   28  31 1
            28   32  29 1 #Up
            29   30  33 1
            30   31  34 1
            31   31  35 1 #Down
            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   37  42 1
            39   37  43 1 #Up
            40   38  44 1 #Down
            41   39  45 1
            42   41  46 1
            43   41  47 1 #Down
            44   42  48 1 #Down
            45   45  49 1
            46   46  50 1 #Up
            47   47  51 1
            48   49  52 1
            49   49  53 2
            50   52  16 1
            51   52  54 1
            52   16  55 1
            53   54  56 1
            54   56  17 1
            55   34  38 1
            56   42  46 1
            57    7   8 1
            58   27  57 1


entry: C04219
formula: C12H22O11
name:
--- 
- alpha-D-Aldosyl beta-D-fructoside
- alpha-D-Aldosyl1 beta-D-fructoside
- alpha-D-Aldosyl2 beta-D-fructoside

kcf:
ATOM        23
            1   C1z C    16.7829  -18.4462
            2   O2x O    15.6493  -17.6212
            3   O2a O    17.7339  -17.4700
            4   C1y C    16.3610  -19.7056
            5   C1b C    18.2692  -18.8114
            6   C1y C    14.5408  -18.4146
            7   C1c C    18.9243  -16.7834
            8   C1y C    14.9881  -19.7056
            9   O1a O    17.1734  -20.8331
            10  O1a O    18.9746  -20.0709
            11  C1b C    13.2309  -18.0053
            12  C1c C    20.1082  -17.4700
            13  C4a C    18.9243  -15.4169
            14  O1a O    14.1882  -20.8393
            15  O1a O    12.4060  -19.1073
            16  C1c C    21.2985  -16.7834
            17  O1a O    20.1082  -18.8429
            18  O4a O    17.7339  -14.7304
            19  C1c C    21.2985  -15.4169
            20  O1a O    22.4825  -17.4700
            21  C1b C    22.4825  -14.7304
            22  O1a O    21.2734  -13.6157
            23  O1a O    23.6666  -15.4169
BOND        23
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 2
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   21  23 1
            23    6   8 1


entry: C04221
name: --- - trans-1,2-Dihydrobenzene-1,2-diol
formula: C6H8O2
kcf:
ATOM        8
            1   C1y C    18.6248  -17.2573
            2   C1y C    17.4093  -16.5471
            3   C2x C    18.6248  -18.6711
            4   O1a O    19.8338  -16.5664
            5   C2x C    16.1939  -17.2508
            6   O1a O    17.4158  -15.1591
            7   C2x C    17.3965  -19.3492
            8   C2x C    16.1874  -18.6390
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     5   8 2
            8     7   8 1


entry: C04222
name: --- - trans-5-O-(4-Coumaroyl)-D-quinate
formula: C16H18O8
kcf:
ATOM        24
            1   C1y C    20.3652  -19.3155
            2   C1x C    20.3652  -17.9086
            3   O2a O    19.1628  -20.0064
            4   C1y C    21.5739  -20.0255
            5   C1z C    21.5676  -17.2179
            6   C8y C    17.9862  -19.0981
            7   C1y C    22.7891  -19.3155
            8   O1a O    20.5763  -21.0103
            9   C1x C    22.7891  -17.9086
            10  C6a C    22.5461  -16.2330
            11  O1a O    20.8641  -16.0092
            12  C8x C    16.7646  -19.7825
            13  C8x C    17.9862  -17.6912
            14  O1a O    23.9978  -20.0064
            15  O6a O    23.8891  -16.5847
            16  O6a O    22.1752  -14.8899
            17  C8x C    15.5496  -19.0790
            18  C8x C    16.7711  -16.9812
            19  C8y C    15.5559  -17.6847
            20  C2b C    14.3535  -16.9877
            21  C2b C    14.3535  -15.5999
            22  C6a C    13.1513  -14.9027
            23  O6a O    13.1513  -13.5150
            24  O6a O    11.9424  -15.5999
BOND        25
            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
            9     5  10 1 #Up
            10    5  11 1 #Down
            11    6  12 2
            12    6  13 1
            13    7  14 1 #Up
            14   10  15 1
            15   10  16 2
            16   12  17 1
            17   13  18 2
            18   17  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    7   9 1
            25   18  19 1


entry: C04223
name: --- - (+/-)-6-Hydroxy-3-oxo-alpha-ionone
formula: C13H18O3
kcf:
ATOM        16
            1   C1z C    17.4147  -16.9061
            2   C1z C    17.4147  -18.3121
            3   C2y C    16.1884  -16.2062
            4   C2b C    18.6218  -16.1998
            5   O1a O    17.4082  -15.5062
            6   C1x C    16.1884  -19.0312
            7   C1a C    17.4082  -19.7119
            8   C1a C    18.6730  -18.7487
            9   C2x C    14.9813  -16.9061
            10  C1a C    16.1690  -14.7680
            11  C2b C    19.8287  -16.8996
            12  C5x C    14.9813  -18.3121
            13  C5a C    21.0424  -16.1933
            14  O5x O    13.7678  -19.0057
            15  C1a C    21.0359  -14.8000
            16  O5a O    22.2493  -16.8932
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 2
            9     3  10 1
            10    4  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16    9  12 1


entry: C04225
name: --- - (Z)-But-2-ene-1,2,3-tricarboxylate - cis-2-Methylaconitate
formula: C7H8O6
kcf:
ATOM        13
            1   C2c C    18.0102  -17.2296
            2   C2c C    16.7997  -16.5343
            3   C1b C    19.2270  -16.5343
            4   C6a C    18.0102  -18.7732
            5   C6a C    15.5892  -17.2296
            6   C1a C    16.7997  -15.1305
            7   C6a C    20.4375  -17.2296
            8   O6a O    16.8697  -19.4685
            9   O6a O    19.2270  -19.4685
            10  O6a O    14.3787  -16.5278
            11  O6a O    15.5892  -18.6332
            12  O6a O    20.4310  -18.6332
            13  O6a O    21.6480  -16.5278
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 2


entry: C04226
name: --- - 1,4,5,6-Tetrahydro-6-oxonicotinate
formula: C6H7NO3
kcf:
ATOM        10
            1   C2y C    18.6048  -17.2176
            2   C6a C    19.8090  -16.5131
            3   C1x C    17.3815  -16.5196
            4   C2x C    18.6048  -18.6269
            5   O6a O    21.0132  -17.2113
            6   O6a O    19.7962  -15.1234
            7   C1x C    16.1773  -17.2176
            8   N1x N    17.3815  -19.3377
            9   C5x C    16.1773  -18.6269
            10  O5x O    14.9668  -19.3121
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     9  10 2
            10    8   9 1


entry: C04227
name: --- - 1-(4-Hydroxyphenyl)-2-aminoethanol - Octopamine - p-Hydroxyphenylethanolamine
formula: C8H11NO2
kcf:
ATOM        11
            1   C8y C    17.9790  -17.2265
            2   C8x C    17.9790  -18.6225
            3   C8x C    19.1947  -16.5228
            4   C1c C    16.7691  -16.5169
            5   C8x C    19.1947  -19.3205
            6   C8x C    20.3987  -17.2265
            7   C1b C    15.5535  -17.2265
            8   O1a O    16.7691  -15.1210
            9   C8y C    20.3987  -18.6225
            10  N1a N    14.3438  -16.5169
            11  O1a O    21.6200  -19.3205
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 2
            9     7  10 1
            10    9  11 1
            11    6   9 1


entry: C04229
name: --- - 1-(Indol-3-yl)propanol 3-phosphate - Indole propanol phosphate
formula: C11H14NO4P
kcf:
ATOM        17
            1   C8y C    14.4517  -17.5285
            2   C8y C    16.7950  -17.5285
            3   C8y C    14.4517  -18.8815
            4   C8x C    13.2770  -16.8580
            5   C8x C    16.7950  -18.8815
            6   C1b C    17.7423  -16.5812
            7   N4x N    15.6203  -19.5581
            8   C8x C    13.2770  -19.5643
            9   C8x C    12.1206  -17.5285
            10  C1b C    19.0338  -16.9256
            11  C8x C    12.1206  -18.8815
            12  C1b C    19.9749  -15.9785
            13  O2b O    21.2664  -16.3291
            14  P1b P    22.6072  -16.3229
            15  O1c O    23.9419  -16.3229
            16  O1c O    22.6011  -14.9882
            17  O3b O    22.6072  -17.6637
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     6  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17    5   7 1
            18    9  11 1


entry: C04230
formula: C9H20NO7PR
name:
--- 
- 1-Acyl-sn-glycero-3-phosphocholine
- 1-Acyl-sn-glycerol-3-phosphocholine
- alpha-Acylglycerophosphocholine
- 2-Lysolecithin
- 2-Lysophosphatidylcholine
- 1-Acylglycerophosphocholine

kcf:
ATOM        19
            1   C1b C     4.2583   -6.6417
            2   C1c C     4.2542   -7.4708
            3   O7a O     5.0875   -6.6417
            4   C1b C     4.2500   -8.3000
            5   O1a O     3.4250   -7.4667
            6   O2b O     5.0792   -8.3000
            7   C7a C     5.9167   -6.6417
            8   O7a O     5.9125   -5.8125
            9   R   R     6.7458   -6.6417
            10  P1b P     5.9083   -8.3000
            11  O3b O     5.9042   -7.4708
            12  O2b O     6.7375   -8.3000
            13  O1c O     5.9042   -9.1292
            14  C1b C     7.4542   -7.8792
            15  C1b C     8.1708   -8.2958
            16  N1d N     8.8875   -7.8750 #+
            17  C1a C     8.8833   -7.0458
            18  C1a C     9.1000   -8.6750
            19  C1a C     9.6875   -8.0917
BOND        18
            1     6  10 1
            2     1   3 1
            3    10  11 2
            4     4   6 1
            5    10  12 1
            6     1   2 1
            7    10  13 1
            8     3   7 1
            9    12  14 1
            10    2   4 1
            11   14  15 1
            12    7   8 2
            13   15  16 1
            14   16  17 1
            15    7   9 1
            16   16  18 1
            17    2   5 1
            18   16  19 1


entry: C04232
name: --- - 2'-Deoxyribonucleoside diphosphate
formula: C5H11O9P2R
kcf:
ATOM        17
            1   C1y C     1.1207   -0.4448
            2   O2x O     1.7828    0.0345
            3   C1y C     1.3690   -1.2276
            4   C1b C     0.1828   -0.1586
            5   C1y C     2.4483   -0.4448
            6   C1x C     2.1931   -1.2276
            7   O1a O     0.8862   -1.8931
            8   O2b O     0.1759    0.6172
            9   R   R     3.2310   -0.1897
            10  P1b P    -0.6483    0.6172
            11  O2c O    -1.4655    0.6172
            12  O1c O    -0.6483    1.4379
            13  O3b O    -0.6517   -0.2034
            14  P1b P    -2.2897    0.6172
            15  O1c O    -3.1103    0.6172
            16  O1c O    -2.2897    1.4379
            17  O3b O    -2.2931   -0.2034
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Up
            9     8  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17    5   6 1


entry: C04233
formula: C9H20NO7PR
name:
--- 
- 2-Acyl-sn-glycero-3-phosphocholine
- 2-Acylglycero-3-phosphocholine
- 1-Lysophosphatidylcholine
- 1-Lysolecithin
- 3-Lysolecithin

kcf:
ATOM        19
            1   P1b P    -0.1690   -0.3414
            2   O2b O    -0.9207   -0.3448
            3   O2b O     0.5862   -0.3414
            4   O1c O    -0.1690    0.4207
            5   O3b O    -0.1655   -1.1552
            6   C1b C    -1.5793    0.0345
            7   C1b C     0.9690   -0.9931
            8   C1c C    -1.5793    0.7931
            9   C1b C     1.6586   -0.9586
            10  O7a O    -0.9207    1.1724
            11  C1b C    -2.2379    1.1724
            12  N1d N     2.1034   -1.6517 #+
            13  C7a C    -0.9207    2.0897
            14  O1a O    -2.2379    1.9276
            15  C1a C     3.1759   -1.6379
            16  C1a C     1.5035   -2.5483
            17  C1a C     2.7483   -2.5759
            18  O7a O    -0.2655    2.4690
            19  R   R    -1.5793    2.4690
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 2
            18   13  19 1


entry: C04234
name: --- - 2-Carboxy-D-arabinitol 1-phosphate
formula: C6H13O10P
kcf:
ATOM        17
            1   C1d C    -0.5103   -0.0448
            2   C1c C    -0.5103   -0.7966
            3   C1b C    -0.5103    0.7034
            4   C6a C     0.4931   -0.0310
            5   O1a O    -1.2586   -0.0448
            6   C1c C    -0.5103   -1.5448
            7   O1a O     0.2414   -0.7966
            8   O2b O     0.1379    1.0793
            9   O6a O     0.9483   -0.6310
            10  O6a O     1.0655    0.5379
            11  C1b C    -0.5103   -2.2966
            12  O1a O     0.2414   -1.5448
            13  P1b P     0.1345    1.8345
            14  O1a O     0.1379   -2.6724
            15  O1c O     0.1345    2.5828
            16  O1c O     0.8862    1.8379
            17  O3b O    -0.6138    1.8310
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    6  11 1
            11    6  12 1
            12    8  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 2


entry: C04235
name: --- - 3-Acetylenic fatty acyl thioesters
formula: C4H2OSR2
kcf:
ATOM        8
            1   C5a C    17.1066  -16.9389
            2   C1b C    18.2555  -16.2726
            3   S2a S    15.9513  -16.2726
            4   O5a O    17.1066  -18.2652
            5   C3b C    19.4108  -16.9389
            6   R   R    14.3806  -17.2017
            7   C3b C    20.5597  -17.6050
            8   R   R    21.7088  -18.2652
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 3
            7     7   8 1


entry: C04236
formula: C7H10O5
name:
--- 
- (2S)-2-Isopropyl-3-oxosuccinate
- 3-Carboxy-4-methyl-2-oxopentanoate
- 2-Oxo-4-methyl-3-carboxypentanoate

kcf:
ATOM        12
            1   C1c C    17.4338  -17.2151
            2   C5a C    18.6467  -16.5121
            3   C1c C    16.2210  -16.5121
            4   C6a C    17.4338  -18.6150
            5   C6a C    19.8658  -17.2151
            6   O5a O    18.6467  -15.1056
            7   C1a C    15.0018  -17.2151
            8   C1a C    16.2210  -15.1056
            9   O6a O    16.2146  -19.3117
            10  O6a O    18.6530  -19.3117
            11  O6a O    19.8514  -18.5700
            12  O6a O    21.0787  -16.5055
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2


entry: C04237
name: --- - 3-Hydroxy-3-methyl-2-oxopentanoic acid - 3-Hydroxy-3-methyl-2-oxopentanoate
formula: C6H10O4
kcf:
ATOM        10
            1   C1d C    17.4032  -17.5729
            2   C5a C    18.6123  -16.8721
            3   C1b C    16.1943  -16.8721
            4   C1a C    17.4032  -18.9685
            5   O1a O    17.3969  -16.1647
            6   C6a C    19.8277  -17.5729
            7   O5a O    18.6123  -15.4700
            8   C1a C    14.9788  -17.5729
            9   O6a O    19.8277  -18.9685
            10  O6a O    21.0368  -16.8721
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     6   9 1
            9     6  10 2


entry: C04239
name: --- - 5'-Dephospho-RNA 3'-mononucleotide
formula: C10H18O13P2R2(C5H8O6PR)n
kcf:
ATOM        40
            1   C1y C     0.0586    0.1517
            2   C1y C    -0.1897    0.9069
            3   C1y C     0.8759    0.1517
            4   O2b O    -0.5034   -0.8862
            5   O2x O     0.4517    1.3759
            6   C1b C    -0.5759    1.7172
            7   C1y C     1.1069    0.8966
            8   O1a O     1.3483   -0.4897
            9   P1b P    -0.5034   -1.6862
            10  O2b O    -1.3690    1.7172
            11  R   R     1.8724    1.1414
            12  O2b O     1.0862   -1.6965
            13  O1c O    -0.5000   -2.5586
            14  O3b O    -1.3000   -1.6862
            15  P1b P    -2.6379    1.7172
            16  C1b C     1.9793   -1.6965
            17  O2b O    -2.6379    2.5172
            18  O1c O    -2.6379    0.9172
            19  O3b O    -3.4276    1.7172
            20  C1y C     2.5310   -2.4966
            21  C1y C    -2.6345    3.3103
            22  C1y C     2.7759   -3.2517
            23  O2x O     3.1690   -2.0276
            24  C1y C    -2.8828    4.0655
            25  C1y C    -1.8207    3.3103
            26  C1y C     3.5931   -3.2517
            27  O2b O     2.2310   -4.1138
            28  C1y C     3.8276   -2.5069
            29  O2x O    -2.2379    4.5345
            30  C1b C    -3.2586    4.8448
            31  C1y C    -1.5862    4.0552
            32  O1a O    -1.3448    2.6690
            33  O1a O     4.0379   -3.9241
            34  P1b P     1.4345   -4.1069
            35  R   R     4.5897   -2.2621
            36  O1a O    -4.0552    4.8448
            37  R   R    -0.8241    4.3000
            38  O1c O     0.6345   -4.1069
            39  O1c O     1.4345   -3.3172
            40  O3b O     1.4310   -4.9069
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 1
            39   34  40 2
            40    5   7 1
            41   26  28 1
            42   29  31 1


entry: C04242
name: --- - 5-Fluorodeoxyuridine monophosphate
formula: C9H12FN2O8P
kcf:
ATOM        21
            1   C1y C    19.8836  -19.0225
            2   N4y N    20.9825  -17.1182
            3   O2x O    18.7783  -18.2358
            4   C1x C    19.4653  -20.3212
            5   C8y C    19.8086  -16.4250
            6   C8x C    22.1751  -16.4250
            7   C1y C    17.6857  -19.0225
            8   C1y C    18.0978  -20.3212
            9   N4x N    19.8086  -15.0514
            10  O5x O    18.6286  -17.0993
            11  C8y C    22.1751  -15.0514
            12  C1b C    16.3932  -18.5979
            13  O1a O    17.2924  -21.4202
            14  C8y C    20.9825  -14.3707
            15  X   F    23.3490  -14.3707
            16  O2b O    15.3817  -19.5033
            17  O5x O    20.9825  -13.0159
            18  P1b P    14.0205  -19.5033
            19  O1c O    12.6655  -19.5033
            20  O1c O    14.0267  -18.1422
            21  O3b O    14.0205  -20.8583
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    7   8 1
            22   11  14 1


entry: C04244
name: --- - 6-Lactoyl-5,6,7,8-tetrahydropterin
formula: C9H13N5O3
kcf:
ATOM        17
            1   C8y C    16.7784  -18.6099
            2   C8y C    16.7784  -17.2066
            3   N1x N    18.0032  -19.3179
            4   N5x N    15.5602  -19.3179
            5   N1x N    17.9967  -16.4923
            6   C8y C    15.5602  -16.5113
            7   C1x C    19.2659  -18.7182
            8   C8y C    14.3610  -18.6099
            9   C1y C    19.2214  -17.1939
            10  N4x N    14.3610  -17.2066
            11  O5x O    15.5602  -15.1271
            12  N1a N    13.1555  -19.2987
            13  C5a C    20.4206  -16.4985
            14  C1c C    21.6196  -17.1939
            15  O5a O    20.4269  -15.1144
            16  C1a C    22.8253  -16.4985
            17  O1a O    21.6196  -18.5780
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1
            17    7   9 1
            18    8  10 1


entry: C04245
name: --- - Amino acid(Tyr-, Trp-, Phe-, Leu-)
formula: C11H12N2O2. C9H11NO3. C9H11NO2. C6H13NO2
kcf:
ATOM        49
            1   C8y C    -3.6655   -1.6483
            2   C8y C    -4.0793   -2.3759
            3   C8y C    -2.8172   -1.8414
            4   C8x C    -4.0621   -0.9207
            5   N4x N    -3.5655   -2.9793
            6   C8x C    -4.9172   -2.3621
            7   C8x C    -2.8000   -2.6586
            8   C1b C    -2.2345   -1.3000
            9   C8x C    -4.9034   -0.9069
            10  C8x C    -5.3345   -1.6345
            11  C1c C    -1.5207   -1.7103
            12  C6a C    -0.8069   -1.3000
            13  N1a N    -1.5207   -2.5414
            14  O6a O    -0.0931   -1.7207
            15  O6a O    -0.8069   -0.4966
            16  C8y C    -3.1828    2.0517
            17  C8x C    -3.1828    1.2241
            18  C8x C    -3.9000    2.4621
            19  C1b C    -2.4724    2.4621
            20  C8x C    -3.9000    0.8069
            21  C8x C    -4.6069    2.0517
            22  C1c C    -1.8414    1.9207
            23  C8y C    -4.6069    1.2276
            24  C6a C    -1.0655    2.1966
            25  N1a N    -1.8379    1.0655
            26  O1a O    -5.3241    0.8069
            27  O6a O    -0.3931    1.7103
            28  O6a O    -1.0414    2.9897
            29  C8y C     3.1241    2.0069
            30  C8x C     3.1241    1.1724
            31  C8x C     2.4069    2.4241
            32  C1b C     3.8379    2.4241
            33  C8x C     2.4069    0.7552
            34  C8x C     1.6793    2.0069
            35  C1c C     4.4828    1.8793
            36  C8x C     1.6793    1.1724
            37  C6a C     5.2690    2.1552
            38  N1a N     4.4828    1.0517
            39  O6a O     5.9448    1.6724
            40  O6a O     5.2828    2.9103
            41  C1b C     3.6793   -1.7000
            42  C1c C     4.4069   -2.1207
            43  C1c C     2.9552   -2.1207
            44  C6a C     5.1379   -1.7000
            45  N1a N     4.4069   -2.9552
            46  C1a C     2.1931   -1.7724
            47  C1a C     2.9655   -2.8586
            48  O6a O     5.8621   -2.1207
            49  O6a O     5.1379   -0.8655
BOND        49
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   16  17 1
            16   16  18 2
            17   16  19 1
            18   17  20 2
            19   18  21 1
            20   19  22 1
            21   20  23 1
            22   22  24 1
            23   22  25 1
            24   23  26 1
            25   24  27 1
            26   24  28 2
            27   29  30 1
            28   29  31 2
            29   29  32 1
            30   30  33 2
            31   31  34 1
            32   32  35 1
            33   33  36 1
            34   35  37 1
            35   35  38 1
            36   37  39 1
            37   37  40 2
            38   41  42 1
            39   41  43 1
            40   42  44 1
            41   42  45 1
            42   43  46 1
            43   43  47 1
            44   44  48 1
            45   44  49 2
            46    5   7 1
            47    9  10 1
            48   21  23 2
            49   34  36 2


entry: C04246
name: --- - But-2-enoyl-[acyl-carrier protein]
formula: C4H5OSR
kcf:
ATOM        7
            1   C1a C     3.6219   -6.9100
            2   C2b C     4.3322   -6.4928
            3   C2b C     5.0529   -6.9031
            4   C5a C     5.7667   -6.4893
            5   S2a S     6.4874   -6.8997
            6   O5a O     5.7633   -5.6583
            7   R   R     7.3115   -6.8997
BOND        6
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     5   7 1


entry: C04247
name: --- - D-Galactosyl-1,4-beta-D-glucosyl-R
formula: C12H21O11R
kcf:
ATOM        24
            1   C1y C    19.1626  -15.8552
            2   C1y C    19.1626  -14.4515
            3   O2a O    17.9650  -16.5569
            4   C1y C    20.3795  -16.5569
            5   O2x O    20.3795  -13.7561
            6   C1b C    17.9650  -13.7561
            7   C1y C    16.7481  -17.2523
            8   C1y C    21.6029  -15.8552
            9   O1a O    20.3795  -17.9542
            10  C1y C    21.6029  -14.4515
            11  O1a O    16.8962  -14.6576
            12  O2x O    15.5247  -16.5569
            13  C1y C    16.7481  -18.6561
            14  O1a O    22.8134  -16.5569
            15  O2a O    22.8134  -13.7561
            16  C1y C    14.3079  -17.2523
            17  C1y C    15.5247  -19.3577
            18  O1a O    17.9587  -19.3577
            19  R   R    24.0303  -14.4580
            20  C1y C    14.3079  -18.6561
            21  C1b C    13.1102  -16.5569
            22  O1a O    15.5247  -20.7550
            23  O1a O    13.1102  -19.3577
            24  O1a O    12.0415  -17.4584
BOND        25
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   20  23 1 #Up
            23   21  24 1
            24    8  10 1
            25   17  20 1


entry: C04248
formula: C17H28NO17PR2
name:
--- 
- 6-(alpha-D-Glucosaminyl)-1-phosphatidyl-1D-myo-inositol
- D-Glucosaminylphosphatidylinositol

kcf:
ATOM        38
            1   P1b P     7.5216   -8.2769
            2   O2b O     8.3033   -8.2787
            3   O2b O     6.7310   -8.2737
            4   O3b O     7.5882   -7.3167
            5   C1y C     9.0833   -8.2840
            6   C1b C     6.3368   -7.5817
            7   C1y C     9.4832   -7.5970
            8   C1y C     9.4809   -8.9737
            9   C1c C     5.5479   -7.5815
            10  C1y C    10.2786   -7.5950
            11  O2a O     9.2441   -6.2097
            12  C1y C    10.2708   -8.9829
            13  O1a O     9.0793   -9.6536
            14  C1b C     5.1579   -6.8937
            15  O7a O     5.1504   -8.2614
            16  C1y C    10.6720   -8.2931
            17  O1a O    10.6714   -6.9180
            18  O1a O    10.6607   -9.6707
            19  O7a O     5.5578   -6.2150
            20  C7a C     4.3657   -8.2613
            21  O1a O    11.4640   -8.2915
            22  C7a C     5.1663   -5.5277
            23  O7a O     3.9715   -7.5692
            24  R   R     3.9610   -8.9387
            25  O7a O     4.3825   -5.5251
            26  R   R     5.5689   -4.8495
            27  O1c O     7.4667   -9.0667
            28  C1y C     8.6055   -4.8901
            29  C1y C     7.9586   -5.3505
            30  O2x O     8.5278   -4.1006
            31  C1y C     7.2396   -5.0218
            32  N1a N     8.0385   -6.1373
            33  C1y C     7.8046   -3.7717
            34  C1y C     7.1577   -4.2322
            35  O1a O     6.6024   -5.4782
            36  C1b C     7.7349   -2.9976
            37  O1a O     6.4508   -3.9146
            38  O1a O     6.9657   -2.7978
BOND        39
            1    10  16 1
            2    10  17 1 #Up
            3    12  18 1 #Up
            4    14  19 1
            5    15  20 1
            6    16  21 1 #Down
            7    19  22 1
            8    20  23 2
            9    20  24 1
            10   22  25 2
            11   22  26 1
            12   12  16 1
            13    1  27 1
            14    1   2 1
            15    1   3 1
            16    1   4 2
            17    5   2 1 #Up
            18    3   6 1
            19    5   7 1
            20    5   8 1
            21    6   9 1
            22    7  10 1
            23    7  11 1 #Down
            24    8  12 1
            25    8  13 1 #Up
            26    9  14 1
            27    9  15 1
            28   28  29 1
            29   28  11 1 #Down
            30   28  30 1
            31   29  31 1
            32   29  32 1 #Down
            33   30  33 1
            34   31  34 1
            35   31  35 1 #Up
            36   33  36 1 #Up
            37   34  37 1 #Down
            38   36  38 1
            39   33  34 1


entry: C04250
name: --- - DNA containing 6-O-methylguanine
formula: C16H25N5O9PR(C5H8O5PR)n
kcf:
ATOM        44
            1   N1y N     3.2448   -2.1724
            2   C1y C     2.5241   -1.9448
            3   C1y C     2.2379   -3.7793
            4   C2x C     3.6828   -1.5690
            5   C1y C     2.5241   -1.1862
            6   N2x N     1.8724   -2.3241
            7   O2x O     1.6276   -3.3448
            8   C1x C     2.0069   -4.4931
            9   N2x N     3.2483   -0.9552
            10  C2y C     1.8724   -0.8103
            11  C2y C     1.2241   -1.9448
            12  C1y C     1.0276   -3.7793
            13  C1y C     1.2517   -4.4931
            14  N2x N     1.2241   -1.1862
            15  O2a O     1.8690   -0.0655
            16  N1a N     0.5724   -2.3103
            17  C1b C    -0.1103   -3.4552
            18  O1a O     0.8103   -5.0966
            19  C1a C     2.5138    0.3103
            20  O2b O    -0.7241   -2.0483
            21  P1b P    -0.7793   -1.2517
            22  O2b O    -0.7793   -0.5069
            23  O1c O    -1.5310   -1.2517
            24  O3b O    -0.0310   -1.2552
            25  C1y C    -0.3345    0.0966
            26  C1y C    -0.5621    0.8138
            27  C1x C     0.4138    0.0966
            28  O2x O     0.0345    1.2448
            29  C1b C    -1.2724    1.0483
            30  C1y C     0.6448    0.8138
            31  O2b O    -2.4586    1.7793
            32  R   R     1.3552    1.0483
            33  P1b P    -2.4586    2.5310
            34  O2b O    -2.4586    3.2759
            35  O1c O    -3.2069    2.5310
            36  O3b O    -1.7103    2.5310
            37  C1y C    -2.0138    3.8793
            38  C1y C    -2.2414    4.5931
            39  C1x C    -1.2621    3.8793
            40  O2x O    -1.6414    5.0310
            41  C1b C    -2.9517    4.8276
            42  C1y C    -1.0310    4.5931
            43  O1a O    -3.5069    4.3310
            44  R   R    -0.3207    4.8276
BOND        48
            1     1   2 1
            2     3   1 1 #Up
            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 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            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   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   29  31 1
            31   30  32 1 #Up
            32   31  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36   37  34 1 #Down
            37   37  38 1
            38   37  39 1
            39   38  40 1
            40   38  41 1 #Up
            41   39  42 1
            42   41  43 1
            43   42  44 1 #Up
            44    5   9 1
            45   11  14 1
            46   12  13 1
            47   28  30 1
            48   40  42 1


entry: C04252
name: --- - Dolichyl beta-D-mannosyl phosphate
formula: C16H31O9P(C5H8)n
kcf:
ATOM        31
            1   C1y C    -3.3000   -0.2310
            2   O2x O    -3.9138    0.1241
            3   C1y C    -3.3000   -0.9379
            4   O2b O    -2.6862    0.1241
            5   C1y C    -4.5276   -0.2310
            6   C1y C    -3.9138   -1.2897
            7   O1a O    -2.6862   -1.2897
            8   P1b P    -1.9828    0.1241
            9   C1y C    -4.5276   -0.9379
            10  C1b C    -5.1310    0.1241
            11  O1a O    -3.9103   -2.1069
            12  O2b O    -1.2828    0.1207
            13  O1c O    -1.9828   -0.5828
            14  O3b O    -1.9793    0.8276
            15  O1a O    -5.1310   -1.2897
            16  O1a O    -5.6690   -0.3345
            17  C1b C    -0.6724    0.4690
            18  C1b C    -0.0621    0.1207
            19  C1c C     0.5483    0.4690
            20  C1b C     1.1621    0.1207
            21  C1a C     0.5483    1.1759
            22  C1b C     1.8897    0.5034
            23  C2b C     2.5759    0.0828
            24  C2c C     3.1862    0.4379
            25  C1b C     3.8276    0.0517
            26  C1a C     3.1862    1.1379
            27  C1b C     4.5966    0.4310
            28  C2b C     5.2655    0.0310
            29  C2c C     5.9448    0.4069
            30  C1a C     6.6069    0.0103
            31  C1a C     5.9552    1.1828
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16   12  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31    6   9 1


entry: C04255
name: --- - N-Acetyl-D-galactosamine 6-sulfate
formula: C8H15NO9S
kcf:
ATOM        19
            1   C1y C    19.7395  -17.4658
            2   C1y C    18.5352  -18.1568
            3   C1y C    19.7395  -16.0840
            4   N1b N    21.3558  -18.1884
            5   C1y C    17.3435  -17.4658
            6   O1a O    18.5352  -19.5323
            7   O2x O    18.5352  -15.3932
            8   O1a O    20.9376  -15.3932
            9   C5a C    22.5476  -17.4976
            10  C1y C    17.3435  -16.0840
            11  O1a O    16.1580  -18.1568
            12  C1a C    23.7393  -18.1884
            13  O5a O    22.5413  -16.1158
            14  C1b C    16.1580  -15.3994
            15  O2a O    15.1058  -16.2869
            16  S4a S    13.7177  -16.2805
            17  O1d O    13.7177  -14.9049
            18  O3c O    12.3422  -16.2805
            19  O3c O    13.7113  -17.6623
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18   16  19 2
            19    7  10 1


entry: C04256
name: --- - N-Acetyl-D-glucosamine 1-phosphate
formula: C8H16NO9P
kcf:
ATOM        19
            1   C1y C    18.3585  -18.6478
            2   C1y C    18.3585  -17.2653
            3   C1y C    17.1535  -19.3392
            4   N1b N    19.9757  -19.3645
            5   O2x O    17.1535  -16.5742
            6   O2b O    19.5509  -16.5742
            7   C1y C    15.9549  -18.6478
            8   O1a O    17.1535  -20.7154
            9   C5a C    21.1680  -18.6732
            10  C1y C    15.9549  -17.2653
            11  P1b P    19.5509  -15.1915
            12  O1a O    14.7753  -19.3392
            13  C1a C    22.3604  -19.3645
            14  O5a O    21.1616  -17.2971
            15  C1b C    14.7753  -16.5742
            16  O1c O    19.5509  -13.8152
            17  O1c O    20.9334  -15.1915
            18  O3b O    18.1746  -15.1915
            19  O1a O    13.7226  -17.4684
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    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 2
            18   15  19 1
            19    7  10 1


entry: C04257
name: --- - N-Acetyl-D-mannosamine 6-phosphate - N-Acetylmannosamine 6-phosphate
formula: C8H16NO9P
kcf:
ATOM        19
            1   C1y C    20.2839  -17.1115
            2   C1y C    19.0768  -17.7976
            3   C1y C    20.2839  -15.7202
            4   N1b N    21.8657  -17.7976
            5   C1y C    17.8761  -17.1115
            6   O1a O    19.0768  -19.1762
            7   O2x O    19.0768  -15.0341
            8   O1a O    21.4783  -15.0341
            9   C5a C    21.8657  -19.3225
            10  C1y C    17.8761  -15.7202
            11  O1a O    16.6944  -17.7976
            12  C1a C    23.0664  -20.0023
            13  O5a O    20.6715  -20.0088
            14  C1b C    16.6944  -15.0341
            15  O2b O    15.6399  -15.9236
            16  P1b P    14.2485  -15.9236
            17  O1c O    12.8636  -15.9236
            18  O1c O    14.2485  -14.5385
            19  O3b O    14.2423  -17.3022
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7  10 1


entry: C04258
name: --- - N-Formyl-L-methionylaminoacyl-tRNA
formula: C18H28N2O13PSR3(C5H8O6PR)n
kcf:
ATOM        51
            1   C1y C     0.0690    1.2310
            2   C1y C    -0.1310    1.8517
            3   C1y C     0.7310    1.2310
            4   O2b O    -0.3897    0.3862
            5   O2x O     0.3897    2.2276
            6   C1b C    -0.4448    2.5069
            7   C1y C     0.9207    1.8414
            8   O1a O     1.1172    0.7103
            9   P1b P    -0.3897   -0.2621
            10  O2b O    -1.0931    2.5069
            11  R   R     1.5448    2.0379
            12  O2b O     0.9034   -0.2690
            13  O1c O    -0.3897   -0.9103
            14  O3b O    -1.0379   -0.2621
            15  P1b P    -2.1724    2.5069
            16  C1b C     1.6345   -0.2690
            17  O2b O    -2.1724    3.1552
            18  O1c O    -2.1724    1.8586
            19  O3b O    -2.8207    2.5069
            20  C1y C     2.0759   -0.9172
            21  C1y C    -2.1690    3.8000
            22  C1y C     2.2793   -1.5345
            23  O2x O     2.5966   -0.5379
            24  C1y C    -2.3724    4.4172
            25  C1y C    -1.5069    3.8000
            26  C1y C     2.9414   -1.5345
            27  O7a O     1.8310   -2.2345
            28  C1y C     3.1310   -0.9276
            29  O2x O    -1.8517    4.7966
            30  C1b C    -2.6793    5.0483
            31  C1y C    -1.3207    4.4103
            32  O1a O    -1.1241    3.2793
            33  O1a O     3.3241   -2.0586
            34  C7a C     1.8345   -2.8862
            35  R   R     3.7517   -0.7276
            36  O1a O    -3.3276    5.0483
            37  R   R    -0.6966    4.6069
            38  C1c C     1.3035   -3.2621
            39  O7a O     2.4207   -3.1586
            40  N1b N     1.3069   -4.0655
            41  R   R     0.7138   -2.9897
            42  C5a C     0.7793   -4.4379
            43  C1c C     0.1655   -4.2241
            44  O5a O     0.7793   -5.0793
            45  C1b C    -0.3759   -4.5862
            46  N1b N     0.1621   -3.5310
            47  C1b C    -0.9897   -4.3655
            48  C4a C    -0.4103   -3.2207
            49  S2a S    -1.4000   -4.8690
            50  O4a O    -0.4000   -2.5207
            51  C1a C    -2.0138   -4.6517
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1
            41   40  42 1
            42   42  43 1
            43   42  44 2
            44   43  45 1
            45   43  46 1 #Down
            46   45  47 1
            47   46  48 1
            48   47  49 1
            49   48  50 2
            50   49  51 1
            51    5   7 1
            52   26  28 1
            53   29  31 1


entry: C04259
name: --- - Nalpha,Nalpha-Dimethyl-L-histidine
formula: C8H13N3O2
kcf:
ATOM        13
            1   C8y C    16.4440  -14.1884
            2   C1b C    15.7405  -13.7849
            3   C8x C    16.4440  -14.9263
            4   N5x N    17.7267  -14.1884
            5   C1c C    15.0336  -14.1884
            6   N4x N    17.0819  -15.2953
            7   C8x C    17.7267  -14.9263
            8   C6a C    14.3336  -13.7849
            9   N1c N    15.0336  -15.0022
            10  O6a O    13.6267  -14.1884
            11  O6a O    14.3336  -12.9677
            12  C1a C    14.3191  -15.4147
            13  C1a C    15.7480  -15.4147
BOND        13
            1     1   3 2
            2     1   4 1
            3     2   5 1
            4     3   6 1
            5     4   7 2
            6     5   8 1
            7     5   9 1 #Down
            8     8  10 1
            9     8  11 2
            10    6   7 1
            11    9  12 1
            12    1   2 1
            13    9  13 1


entry: C04260
name: --- - O-D-Alanyl-poly(ribitol phosphate)
formula: (C8H16NO8P)n
kcf:
ATOM        20
            1   C1c C    -0.3103   -0.3828
            2   C1b C     0.4034   -0.7966
            3   C1c C    -1.0241   -0.7897
            4   O7a O    -0.3069    0.4483
            5   O2b O     1.1172   -0.3897
            6   C1c C    -1.7379   -0.3724
            7   O1a O    -0.9655   -1.6035
            8   C7a C    -0.3103    1.2690
            9   P1b P     1.9414   -0.3862
            10  C1a C    -2.4552   -0.7828
            11  O1a O    -1.7345    0.4552
            12  C1c C    -0.9931    1.7552
            13  O7a O     0.3586    1.7552
            14  O1c O     2.7655   -0.3862
            15  O1c O     1.9379    0.4414
            16  O3b O     1.9379   -1.2103
            17  Z   *    -3.4655   -0.3517
            18  C1a C    -1.0000    2.6552
            19  N1a N    -1.6552    1.2828
            20  Z   *     4.1069   -0.4103
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 1
            15    9  16 2
            16   10  17 1
            17   12  18 1
            18   12  19 1 #Down
            19   14  20 1


entry: C04261
name: --- - Protein N(pi)-phospho-L-histidine
formula: C7H9N4O5PR2
kcf:
ATOM        19
            1   C8y C     0.8138    0.0310
            2   N4y N     1.6000   -0.2172
            3   C1b C     0.1000   -0.3828
            4   C8x C     0.8103    0.8586
            5   C8x C     2.0828    0.4483
            6   P1b P     1.5966   -1.0414
            7   C1c C    -0.6138    0.0276
            8   N5x N     1.5931    1.1172
            9   O1c O     0.7690   -1.0414
            10  O1c O     1.5897   -1.8690
            11  O3b O     2.4207   -1.0414
            12  C5a C    -1.3276   -0.3828
            13  N1b N    -0.6138    0.8517
            14  N1b N    -2.0414    0.0276
            15  O5a O    -1.3276   -1.2103
            16  C5a C    -1.3276    1.2655
            17  R   R    -2.7552   -0.3828
            18  O5a O    -2.0414    0.8517
            19  R   R    -1.3276    2.0897
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Up
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 1
            17   16  18 2
            18   16  19 1
            19    5   8 2


entry: C04262
name: --- - Protein N(tau)-phospho-L-histidine
formula: C7H9N4O5PR2
kcf:
ATOM        19
            1   C8y C     0.8276   -0.6966
            2   C8x C     0.7931    0.1310
            3   C1b C     0.1138   -1.1103
            4   N5x N     1.6241   -0.9207
            5   N4y N     1.5724    0.4172
            6   C1c C    -0.6034   -0.7000
            7   C8x C     2.0862   -0.2310
            8   P1b P     1.5655    1.2483
            9   C5a C    -1.3172   -1.1103
            10  N1b N    -0.6034    0.1276
            11  O1c O     2.3931    1.2483
            12  O1c O     1.5621    2.0724
            13  O3b O     0.7414    1.2483
            14  N1b N    -2.0310   -0.7000
            15  O5a O    -1.3172   -1.9379
            16  C5a C    -1.3172    0.5379
            17  R   R    -2.7448   -1.1103
            18  O5a O    -2.0310    0.1276
            19  R   R    -1.3172    1.3621
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 1
            9     6  10 1 #Up
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   14  17 1
            17   16  18 2
            18   16  19 1
            19    5   7 1


entry: C04264
name: --- - S-(4-Bromophenyl)-mercaptopyruvate
formula: C9H7BrO3S
kcf:
ATOM        14
            1   C5a C    20.4204  -16.5319
            2   C6a C    21.6258  -17.2308
            3   C1b C    19.2087  -17.2308
            4   O5a O    20.4204  -15.1405
            5   O6a O    21.6195  -18.7684
            6   O6a O    22.8312  -16.5319
            7   S2a S    18.0033  -16.5384
            8   C8y C    16.8044  -17.2499
            9   C8x C    15.5927  -16.5575
            10  C8x C    16.8236  -18.6541
            11  C8x C    14.3745  -17.2756
            12  C8x C    15.6118  -19.3722
            13  C8y C    14.3745  -18.6797
            14  X   Br   13.1691  -19.3850
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 2
            13   13  14 1
            14   12  13 1


entry: C04265
name: --- - alpha,alpha'-Trehalose 6-palmitate
formula: C28H52O12
kcf:
ATOM        40
            1   C1y C    20.4055  -18.6112
            2   O2a O    21.6130  -17.9048
            3   O2x O    19.1789  -17.9111
            4   C1y C    20.4055  -20.0241
            5   C1y C    22.8268  -17.2112
            6   C1y C    17.9714  -18.6112
            7   C1y C    19.1789  -20.7371
            8   O1a O    21.6130  -20.7177
            9   O2x O    24.0342  -17.9305
            10  C1y C    22.8268  -15.7981
            11  C1y C    17.9714  -20.0241
            12  C1b C    16.7576  -17.9111
            13  O1a O    19.1724  -22.1306
            14  C1y C    25.2609  -17.2112
            15  C1y C    24.0342  -15.1045
            16  O1a O    21.6193  -15.1045
            17  O1a O    16.7576  -20.7177
            18  O7a O    16.7639  -16.5239
            19  C1y C    25.2609  -15.7981
            20  C1b C    26.4747  -17.9111
            21  O1a O    24.0342  -13.7044
            22  C7a C    16.7639  -15.1239
            23  O1a O    26.4684  -15.0982
            24  O1a O    27.6822  -17.2112
            25  C1b C    15.5565  -14.4301
            26  O7a O    17.9714  -14.4237
            27  C1b C    14.3492  -15.1239
            28  C1b C    13.1352  -14.4301
            29  C1b C    11.9279  -15.1239
            30  C1b C    10.7205  -14.4301
            31  C1b C     9.5067  -15.1239
            32  C1b C     8.2992  -14.4301
            33  C1b C     8.2992  -13.0300
            34  C1b C     9.5067  -12.3301
            35  C1b C    10.7205  -13.0300
            36  C1b C    11.9279  -12.3301
            37  C1b C    13.1352  -13.0300
            38  C1b C    14.3492  -12.3301
            39  C1b C    15.5565  -13.0300
            40  C1a C    16.7639  -12.3301
BOND        41
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Up
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1 #Down
            21   18  22 1
            22   19  23 1 #Up
            23   20  24 1
            24   22  25 1
            25   22  26 2
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40    7  11 1
            41   15  19 1


entry: C04268
name: --- - dTDP-4-amino-4,6-dideoxy-D-glucose
formula: C16H27N3O14P2
kcf:
ATOM        35
            1   C1y C    24.1826  -18.8173
            2   N4y N    24.8963  -17.1585
            3   O2x O    23.1411  -18.0844
            4   C1x C    23.7776  -20.0387
            5   C8y C    25.9892  -16.5028
            6   C8x C    23.7648  -16.5028
            7   C1y C    22.1060  -18.8173
            8   C1y C    22.5111  -20.0387
            9   N4x N    25.9892  -15.2169
            10  O5x O    27.1014  -17.1522
            11  C8y C    23.7648  -15.2169
            12  C1b C    21.3153  -17.6407
            13  O1a O    21.8425  -21.1510
            14  C8y C    24.8898  -14.5740
            15  C1a C    22.6461  -14.5740
            16  O2b O    19.9652  -16.9271
            17  O5x O    24.8898  -13.3010
            18  P1b P    18.4479  -16.9271
            19  O2c O    16.9241  -16.9271
            20  O1c O    18.5051  -15.4033
            21  O3b O    18.5051  -18.4508
            22  P1b P    15.3940  -16.9271
            23  O2b O    13.8767  -16.9271
            24  O1c O    15.3876  -15.4033
            25  O3b O    15.3876  -18.4508
            26  C1y C    12.6488  -17.6472
            27  C1y C    12.6488  -19.0679
            28  O2x O    11.4272  -16.9335
            29  C1y C    11.4272  -19.7753
            30  O1a O    13.8767  -19.7753
            31  C1y C    10.1929  -17.6472
            32  C1y C    10.1929  -19.0679
            33  O1a O    11.4080  -21.1960
            34  C1a C     8.9650  -16.9335
            35  N1a N     8.9650  -19.7687
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1
            35    7   8 1
            36   11  14 1
            37   31  32 1


entry: C04269
name: --- - dTDP-4-dehydro-6-deoxy-D-galactose
formula: C16H24N2O15P2
kcf:
ATOM        35
            1   C1y C     3.0828   -0.0414
            2   N4y N     3.4759    1.0724
            3   O2x O     2.4724    0.3966
            4   C1x C     2.8483   -0.7586
            5   C8y C     2.8276    1.4586
            6   C8x C     4.1379    1.4586
            7   C1y C     1.8690   -0.0414
            8   C1y C     2.0966   -0.7586
            9   N4x N     2.8276    2.2172
            10  O5x O     2.1793    1.0862
            11  C8y C     4.1379    2.2172
            12  C1b C     1.1552    0.1931
            13  O1a O     1.6517   -1.3655
            14  C8y C     3.4793    2.5897
            15  C1a C     4.7862    2.5931
            16  O2b O     0.5966   -0.3069
            17  O5x O     3.4759    3.3414
            18  P1b P    -0.1552   -0.3034
            19  O2c O    -0.9034   -0.3034
            20  O1c O    -0.1517    0.4448
            21  O3b O    -0.1552   -1.0552
            22  P1b P    -1.6552   -0.3034
            23  O2b O    -2.4035   -0.3034
            24  O1c O    -1.6552    0.4448
            25  O3b O    -1.6552   -1.0552
            26  C1y C    -3.0517   -0.6828
            27  C1y C    -3.0517   -1.4414
            28  O2x O    -3.7103   -0.3103
            29  C1y C    -3.7103   -1.8241
            30  O1a O    -2.4000   -1.8172
            31  C1y C    -4.3586   -0.6828
            32  C5x C    -4.3586   -1.4414
            33  O1a O    -3.7103   -2.5759
            34  C1a C    -5.0069   -0.3103
            35  O5x O    -5.0103   -1.8138
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 2
            35    7   8 1
            36   11  14 1
            37   31  32 1


entry: C04271
name: --- - (6aR,11aR)-3,9-Dihydroxypterocarpan
formula: C15H12O4
kcf:
ATOM        19
            1   C1y C     3.2247   -6.1081
            2   C1y C     3.9400   -5.7073
            3   C8y C     2.5122   -5.7004
            4   O2x O     3.3867   -6.9171
            5   C8y C     4.5483   -6.2639
            6   C1x C     3.9434   -4.8810
            7   C8y C     2.5156   -4.8699
            8   C8x C     1.8031   -6.1081
            9   C8y C     4.2096   -7.0068
            10  C8x C     5.3677   -6.1805
            11  O2x O     3.2350   -4.4624
            12  C8x C     1.8031   -4.4589
            13  C8x C     1.0879   -5.7004
            14  C8x C     4.6904   -7.6814
            15  C8x C     5.8449   -6.8482
            16  C8y C     1.0879   -4.8699
            17  C8y C     5.5098   -7.5978
            18  O1a O     0.3720   -4.4589
            19  O1a O     5.9905   -8.2690
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 2
            15   12  16 2
            16   14  17 2
            17   16  18 1
            18   17  19 1
            19    5   9 2
            20    7  11 1
            21   13  16 1
            22   15  17 1


entry: C04272
formula: C5H10O4
name:
--- 
- (R)-2,3-Dihydroxy-3-methylbutanoate
- (R)-2,3-Dihydroxy-isovalerate
- (R)-2,3-Dihydroxy-isovaleric acid
- (2R)-2,3-Dihydroxy-3-methylbutanoate

kcf:
ATOM        9
            1   C1c C    18.2185  -17.6678
            2   C1d C    16.6701  -16.8344
            3   C6a C    19.3875  -16.9899
            4   O1a O    18.2185  -19.0233
            5   C1a C    15.4949  -17.5123
            6   C1a C    16.6701  -15.4850
            7   O1a O    16.6826  -18.1590
            8   O6a O    20.5566  -17.6739
            9   O6a O    19.3812  -15.6405
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2


entry: C04273
name: --- - (S)-Mandelonitrile beta-D-glucoside
formula: C14H17NO6
kcf:
ATOM        21
            1   C1y C    16.7867  -16.2048
            2   O2a O    18.6874  -15.3831
            3   O2x O    15.6217  -15.5424
            4   C1y C    16.7867  -17.5537
            5   C1c C    20.4412  -16.2905
            6   C1y C    14.4628  -16.2048
            7   C1y C    15.6217  -18.2404
            8   O1a O    17.9455  -18.2219
            9   C8y C    20.4412  -17.6211
            10  C3b C    21.5938  -15.6160
            11  C1y C    14.4628  -17.5537
            12  C1b C    13.3100  -15.5424
            13  O1a O    15.6156  -19.5710
            14  C8x C    19.2884  -18.2895
            15  C8x C    21.6123  -18.2895
            16  N3a N    22.7466  -14.9478
            17  O1a O    13.3040  -18.2159
            18  O1a O    13.3100  -14.2058
            19  C8x C    19.2884  -19.6384
            20  C8x C    21.6123  -19.6384
            21  C8x C    20.4412  -20.3191
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 2
            14    9  15 1
            15   10  16 3
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   15  20 2
            20   19  21 2
            21    7  11 1
            22   20  21 1


entry: C04274
name: --- - 1,2-Epoxy-3-(p-Nitrophenoxy)propane - EPNP
formula: C9H9NO4
kcf:
ATOM        14
            1   C8y C    18.5523  -19.1244
            2   C8x C    17.3166  -18.3986
            3   C8x C    19.8010  -18.3986
            4   N2b N    18.5457  -20.5431 #+
            5   C8x C    17.3166  -16.9604
            6   C8x C    19.8010  -16.9604
            7   O3a O    20.0560  -21.6283
            8   O0  O    16.8720  -21.6506 #-
            9   C8y C    18.5523  -16.2477
            10  O2a O    17.5913  -15.1953
            11  C1b C    17.9900  -14.2081
            12  C1y C    16.9636  -13.9336
            13  C1x C    16.6105  -12.8810
            14  O2x O    15.8979  -14.1165
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     4   8 1
            8     5   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14    6   9 1
            15   13  14 1


entry: C04275
name: --- - 1,2-Bis-O-sinapoyl-beta-D-glucoside
formula: C28H32O14
kcf:
ATOM        42
            1   C1y C    -1.1138    0.0103
            2   C1y C    -1.1138    0.7690
            3   C1y C    -1.7724   -0.3724
            4   O7a O    -0.4655   -0.3621
            5   O2x O    -1.7724    1.1448
            6   O7a O    -0.4655    1.1483
            7   C1y C    -2.4207    0.0103
            8   O1a O    -1.7724   -1.1241
            9   C7a C     0.1862   -0.7345
            10  C1y C    -2.4207    0.7690
            11  C7a C    -0.4690    1.8966
            12  O1a O    -3.0724   -0.3621
            13  C2b C     0.1862   -1.4828
            14  O7a O     0.8345   -0.3586
            15  C1b C    -3.0690    1.1448
            16  C2b C     0.1828    2.2724
            17  O7a O    -1.1138    2.2759
            18  C2b C    -0.4621   -1.8621
            19  O1a O    -3.0690    1.8931
            20  C2b C     0.8310    1.8966
            21  C8y C    -0.4586   -2.6103
            22  C8y C     1.4828    2.2724
            23  C8x C    -1.1069   -2.9862
            24  C8x C     0.2000   -2.9862
            25  C8x C     2.1310    1.8931
            26  C8x C     1.4793    3.0276
            27  C8y C    -1.1069   -3.7448
            28  C8y C     0.2000   -3.7448
            29  C8y C     2.7862    2.2690
            30  C8y C     2.1379    3.4034
            31  C8y C    -0.4586   -4.1276
            32  O2a O    -1.7586   -4.1172
            33  O2a O     0.8483   -4.1172
            34  C8y C     2.7966    3.0241
            35  O2a O     3.4345    1.8897
            36  O2a O     2.1379    4.1552
            37  O1a O    -0.4621   -4.8759
            38  C1a C    -2.4069   -3.7379
            39  C1a C     1.4966   -3.7414
            40  O1a O     3.4483    3.3966
            41  C1a C     4.0483    2.3517
            42  C1a C     1.4897    4.5310
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 2
            17   13  18 2
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 2
            23   21  24 1
            24   22  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   25  29 1
            29   26  30 2
            30   27  31 2
            31   27  32 1
            32   28  33 1
            33   29  34 2
            34   29  35 1
            35   30  36 1
            36   31  37 1
            37   32  38 1
            38   33  39 1
            39   34  40 1
            40   35  41 1
            41   36  42 1
            42    7  10 1
            43   28  31 1
            44   30  34 1


entry: C04276
name: --- - 1,6-alpha-D-Mannosyloligosaccharide
formula: C12H21O10(C12H20O11)n
kcf:
ATOM        46
            1   C1y C     0.7103    0.0897
            2   C1y C     0.7103    0.8276
            3   O2a O     0.1966   -0.4931
            4   C1y C     1.3414   -0.2828
            5   O2x O     1.3414    1.1897
            6   C1b C     0.0793    1.1897
            7   C1y C    -0.9000   -0.8862
            8   C1y C     1.9793    0.0897
            9   O1a O     1.3379   -1.0103
            10  C1y C     1.9793    0.8276
            11  O1a O     0.0793    1.9172
            12  O2x O    -1.5379   -0.5241
            13  C1y C    -0.9000   -1.6207
            14  O1a O     2.6655   -0.3207
            15  O2a O     2.6069    1.1931
            16  C1y C    -2.1690   -0.8862
            17  C1y C    -1.5379   -1.9931
            18  O1a O    -0.2690   -1.9862
            19  C1y C     3.2379    1.5552
            20  C1b C    -2.7966   -0.5241
            21  C1y C    -2.1690   -1.6207
            22  O1a O    -1.5414   -2.7207
            23  C1y C     3.2379    2.2897
            24  C1y C     3.8690    1.1828
            25  O2a O    -3.4448   -0.8414
            26  O1a O    -2.8241   -1.8448
            27  O2x O     3.8690    2.6552
            28  C1b C     2.6241    2.7103
            29  C1y C     4.5069    1.5552
            30  O1a O     3.8759    0.4103
            31  C1y C    -4.0724   -1.2069
            32  C1y C     4.5069    2.2897
            33  O1a O     2.5828    3.4828
            34  O1a O     5.1379    1.1897
            35  O2x O    -4.7138   -0.8414
            36  C1y C    -4.0724   -1.9414
            37  O1a O     5.1345    2.6552
            38  C1y C    -5.3448   -1.2069
            39  C1y C    -4.7138   -2.3138
            40  O1a O    -3.4379   -2.4586
            41  Z   *     6.3035    2.6552
            42  C1y C    -5.3448   -1.9414
            43  C1b C    -5.9724   -0.8414
            44  O1a O    -4.6931   -3.1897
            45  O1a O    -5.9724   -2.3034
            46  O1a O    -5.9586   -0.1310
BOND        49
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1 #Up
            20   16  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1 #Down
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Down
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Up
            40   37  41 1
            41   38  42 1
            42   38  43 1 #Up
            43   39  44 1 #Up
            44   42  45 1 #Down
            45   43  46 1
            46    8  10 1
            47   17  21 1
            48   29  32 1
            49   39  42 1


entry: C04277
name: --- - 1,8-Diazacyclotetradecane-2,9-dione
formula: C12H22N2O2
kcf:
ATOM        16
            1   C5x C    19.2384  -16.2097
            2   C1x C    20.6218  -16.0167
            3   N1x N    18.6657  -14.9228
            4   O5x O    18.5627  -17.4324
            5   C1x C    21.3876  -17.2200
            6   C1x C    17.2628  -14.9357
            7   C1x C    20.6475  -18.3975
            8   C1x C    16.7158  -16.2226
            9   C1x C    19.2642  -18.2109
            10  C1x C    15.3454  -16.0554
            11  C1x C    18.7107  -19.5043
            12  C1x C    14.6053  -17.2392
            13  N1x N    17.3079  -19.5108
            14  C1x C    15.3646  -18.4233
            15  C5x C    16.7352  -18.2238
            16  O5x O    17.4110  -17.0013
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   14  15 1


entry: C04280
name: --- - 1-Guanidino-1-deoxy-scyllo-inositol
formula: C7H15N3O5
kcf:
ATOM        15
            1   C1y C    18.2362  -16.8811
            2   C1y C    19.4115  -16.1998
            3   C1y C    18.2362  -18.2564
            4   N1b N    16.2608  -16.4685
            5   C1y C    20.6055  -16.8811
            6   O1a O    19.4115  -14.8432
            7   C1y C    19.4115  -18.9504
            8   O1a O    17.0547  -18.9317
            9   C2c C    15.3855  -15.5359
            10  C1y C    20.6055  -18.2564
            11  O1a O    21.7808  -16.1998
            12  O1a O    19.4115  -20.3132
            13  N1a N    15.3917  -14.1730
            14  N2a N    14.2040  -16.2111
            15  O1a O    21.7870  -18.9317
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Down
            15    7  10 1


entry: C04281
name: --- - L-1-Pyrroline-3-hydroxy-5-carboxylate - 3-Hydroxy-L-1-pyrroline-5-carboxylate
formula: C5H7NO3
kcf:
ATOM        9
            1   C1y C    17.5894  -17.1172
            2   C1x C    17.5894  -18.4100
            3   N2x N    18.7034  -16.4619
            4   C6a C    16.4635  -16.4739
            5   C1y C    19.8234  -18.4100
            6   C2x C    19.8234  -17.1172
            7   O6a O    16.4635  -15.1752
            8   O6a O    15.3435  -17.1292
            9   O1a O    20.7408  -19.3274
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5   6 1


entry: C04282
name: --- - 1-Pyrroline-4-hydroxy-2-carboxylate
formula: C5H7NO3
kcf:
ATOM        9
            1   C2y C    18.4607  -17.1172
            2   C1x C    18.4607  -18.4103
            3   N2x N    17.3404  -16.4617
            4   C6a C    19.5869  -16.4676
            5   C1y C    16.2262  -18.4103
            6   C1x C    16.2262  -17.1172
            7   O6a O    20.7072  -17.1231
            8   O6a O    19.5869  -15.1747
            9   O1a O    15.3086  -19.3279
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5   6 1


entry: C04283
name: --- - 2'-Deoxyribonucleoside triphosphate
formula: C5H12O12P3R
kcf:
ATOM        21
            1   C1y C     1.9138   -0.5621
            2   O2x O     2.5759   -0.0828
            3   C1y C     2.1621   -1.3552
            4   C1b C     1.1276   -0.3069
            5   C1y C     3.2483   -0.5621
            6   C1x C     2.9897   -1.3552
            7   O1a O     1.6724   -2.0172
            8   O2b O     0.9621    0.5034
            9   R   R     4.0310   -0.3069
            10  P1b P     0.1345    0.5034
            11  O2c O    -0.6897    0.5034
            12  O1c O     0.1345    1.3276
            13  O3b O     0.1310   -0.3207
            14  P1b P    -1.5172    0.5034
            15  O2c O    -2.3379    0.5034
            16  O1c O    -1.5172    1.3276
            17  O3b O    -1.5207   -0.3207
            18  P1b P    -3.1655    0.5034
            19  O1c O    -3.9931    0.5034
            20  O1c O    -3.1655    1.3276
            21  O3b O    -3.1690   -0.3207
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Up
            9     8  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    5   6 1


entry: C04284
name: --- - 2-Heptyl-4-hydroxyquinoline-N-oxide
formula: C16H21NO2
kcf:
ATOM        19
            1   C8y C    -1.6586    0.1828
            2   C8y C    -1.6621   -0.6448
            3   N5y N    -0.9379    0.5966 #+
            4   C8x C    -2.3759    0.6000
            5   C8y C    -0.9448   -1.0621
            6   C8x C    -2.3759   -1.0586
            7   C8y C    -0.2207    0.1759
            8   O0  O    -0.9345    1.4207 #-
            9   C8x C    -3.0931    0.1828
            10  C8x C    -0.2241   -0.6517
            11  O1a O    -0.9483   -1.8862
            12  C8x C    -3.0931   -0.6448
            13  C1b C     0.4966    0.5862
            14  C1b C     1.2069    0.1690
            15  C1b C     1.9241    0.5793
            16  C1b C     2.6379    0.1621
            17  C1b C     3.3552    0.5724
            18  C1b C     4.0655    0.1552
            19  C1a C     4.7828    0.5655
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    7  10 1
            20    9  12 1


entry: C04285
name: --- - 3,5-Dibromo-4-hydroxyphenylpyruvate
formula: C9H6Br2O4
kcf:
ATOM        15
            1   C8y C    17.9989  -17.1873
            2   C8x C    16.7866  -17.8866
            3   C8x C    19.2178  -17.8866
            4   C1b C    17.9924  -15.7955
            5   C8y C    16.7866  -19.2977
            6   C8y C    19.2178  -19.2977
            7   C5a C    19.1984  -15.0962
            8   C8y C    17.9989  -20.0098
            9   X   Br   15.5742  -19.9905
            10  X   Br   20.4301  -19.9905
            11  C6a C    19.1984  -13.6979
            12  O5a O    20.4107  -15.7890
            13  O1a O    17.9924  -21.4082
            14  O6a O    20.4044  -13.0052
            15  O6a O    17.9861  -13.0115
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 1


entry: C04286
name: --- - 3,5-Dinitro-4-hydroxyphenylpyruvate
formula: C9H6N2O8
kcf:
ATOM        19
            1   C8y C    16.8186  -19.2868
            2   C8y C    18.0250  -19.9990
            3   C8x C    16.8186  -17.8752
            4   N2b N    15.6058  -19.9798 #+
            5   C8y C    19.2506  -19.2868
            6   O1a O    18.0250  -21.4680
            7   C8y C    18.0250  -17.1756
            8   O3a O    15.5995  -21.5058
            9   O0  O    14.2531  -19.1340 #-
            10  C8x C    19.2506  -17.8752
            11  N2b N    20.4635  -19.9798 #+
            12  C1b C    18.0250  -15.7831
            13  O3a O    22.0134  -19.1468
            14  O0  O    20.4698  -21.4552 #-
            15  C5a C    19.2314  -15.0838
            16  C6a C    19.2249  -13.6848
            17  O5a O    20.4441  -15.7768
            18  O6a O    20.4378  -12.9855
            19  O6a O    18.0121  -12.9918
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 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   16  19 2
            19    7  10 1


entry: C04287
name: --- - 3,5/4-Trihydroxycyclohexa-1,2-dione
formula: C6H8O5
kcf:
ATOM        11
            1   C1y C    19.2000  -17.9369
            2   C1y C    17.9756  -18.6485
            3   C5x C    19.2000  -16.5266
            4   O1a O    20.4052  -18.6294
            5   C1y C    16.7704  -17.9369
            6   O1a O    17.9693  -20.0396
            7   C5x C    17.9756  -15.8280
            8   O5x O    20.4052  -15.8280
            9   C1x C    16.7704  -16.5266
            10  O1a O    15.5588  -18.6294
            11  O5x O    17.9693  -14.4368
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    7   9 1


entry: C04290
name: --- - 4-(3-Methylbut-2-enyl)-L-tryptophan
formula: C16H20N2O2
kcf:
ATOM        20
            1   C8y C    16.4491  -19.1573
            2   C8y C    17.8275  -19.2856
            3   C8y C    15.8978  -20.4268
            4   C8y C    15.7247  -18.0220
            5   C8x C    18.1160  -20.6383
            6   C1b C    18.7506  -18.2470
            7   N4x N    16.9427  -21.3307
            8   C8x C    14.3463  -20.4074
            9   C8x C    14.3270  -17.9713
            10  C1b C    16.3978  -16.7275
            11  C1c C    20.1162  -18.5291
            12  C8x C    13.6411  -19.2023
            13  C2b C    15.6797  -15.5350
            14  C6a C    21.0458  -17.4840
            15  N1a N    20.5587  -19.8497
            16  C2c C    16.3593  -14.3170
            17  O6a O    22.4114  -17.7726
            18  O6a O    20.6035  -16.1634
            19  C1a C    15.6413  -13.1180
            20  C1a C    17.7570  -14.3614
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    6  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   11  15 1 #Up
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 1
            20    5   7 1
            21    9  12 1


entry: C04291
name: --- - 4-(Dimethylamino)phenylazoxybenzene
formula: C14H15N3O
kcf:
ATOM        18
            1   C8y C     5.8000   -3.4625
            2   C8x C     6.5167   -3.8792
            3   C8x C     7.2343   -3.4642
            4   C8x C     7.2353   -2.6367
            5   C8x C     6.5186   -2.2242
            6   C8x C     5.8010   -2.6350
            7   C8x C     2.2125   -3.8792
            8   C8y C     2.2125   -4.7083
            9   C8x C     2.9329   -5.1208
            10  C8x C     3.6490   -4.7083
            11  C8y C     3.6490   -3.8792
            12  C8x C     2.9329   -3.4625
            13  N2b N     4.3680   -3.4630
            14  N2b N     5.0863   -3.8802
            15  O3a O     5.0857   -4.7094
            16  N1c N     1.4941   -5.1212
            17  C1a C     0.7752   -4.7091
            18  C1a C     1.4945   -5.9504
BOND        19
            1     5   6 2
            2     7   8 2
            3     8   9 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12   7 1
            8     6   1 1
            9    11  13 1
            10   13  14 2
            11    1   2 2
            12   14  15 2
            13   14   1 1
            14    2   3 1
            15    8  16 1
            16    3   4 2
            17   16  17 1
            18    4   5 1
            19   16  18 1


entry: C04292
name: --- - 5'-Phosphonucleoside 3'-diphosphate
formula: C5H12O13P3R
kcf:
ATOM        22
            1   C1y C     1.1448   -0.3448
            2   C1y C     0.8966    0.4448
            3   C1y C     1.9724   -0.3448
            4   O2b O     0.6586   -1.0103
            5   O2x O     1.5552    0.9241
            6   C1b C     0.1138    0.7034
            7   C1y C     2.2310    0.4448
            8   O1a O     2.4621   -1.0103
            9   P1b P    -0.1690   -1.0069
            10  O2b O    -0.0552    1.5103
            11  R   R     3.0138    0.7034
            12  O2c O    -0.9931   -1.0103
            13  O1c O    -0.1690   -0.1828
            14  O3b O    -0.1759   -1.8345
            15  P1b P    -0.8862    1.5138
            16  P1b P    -1.8207   -1.0069
            17  O1c O    -1.7103    1.5138
            18  O1c O    -0.8828    2.3379
            19  O3b O    -0.8897    0.6862
            20  O1c O    -2.6483   -1.0069
            21  O1c O    -1.8207   -0.1828
            22  O3b O    -1.8276   -1.8345
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1
            21   16  22 2
            22    5   7 1


entry: C04293
name: --- - 5,7,4'-Trihydroxy-3'-methoxyflavone - 3'-O-Methylluteolin - Chrysoeriol
formula: C16H12O6
kcf:
ATOM        22
            1   C8y C    -1.8471  -28.1773
            2   C8y C    -1.8471  -28.9359
            3   O2x O    -1.1850  -27.7980
            4   C8x C    -2.5057  -27.7945
            5   C8y C    -1.1919  -29.3221
            6   C8y C    -2.5057  -29.3118
            7   C8y C    -0.5230  -28.1738
            8   C8y C    -3.1540  -28.1773
            9   C8x C    -0.5299  -28.9393
            10  O5x O    -1.1954  -30.0704
            11  C8x C    -3.1540  -28.9359
            12  O1a O    -2.5092  -30.0600
            13  C8y C     0.1253  -27.7980
            14  O1a O    -3.8057  -27.8049
            15  C8x C     0.1288  -27.0497
            16  C8x C     0.7736  -28.1704
            17  C8x C     0.7736  -26.6704
            18  C8y C     1.4219  -27.8014
            19  C8y C     1.4253  -27.0497
            20  O1a O     2.0770  -26.6773
            21  O2a O     2.0659  -28.1779
            22  C1a C     2.7139  -27.8083
BOND        24
            1     1   3 1
            2     1   4 2
            3     2   5 1
            4     2   6 2
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     5  10 2
            9     6  11 1
            10    6  12 1
            11    7  13 1
            12    8  14 1
            13   13  15 1
            14   13  16 2
            15   15  17 2
            16   16  18 1
            17   17  19 1
            18   19  20 1
            19    7   9 2
            20    8  11 2
            21   18  19 2
            22   18  21 1
            23    1   2 1
            24   21  22 1


entry: C04294
formula: C6H9NOS
name:
--- 
- 5-(2-Hydroxyethyl)-4-methylthiazole
- 4-Methyl-5-(2'-hydroxyethyl)-thiazole
- 4-Methyl-5-(2-hydroxyethyl)-thiazole

kcf:
ATOM        9
            1   C8y C    18.5663  -18.0317
            2   C8y C    18.5663  -16.7330
            3   C1b C    17.4465  -18.6751
            4   S2x S    19.6864  -18.6751
            5   N5x N    20.8064  -16.7330
            6   C1a C    17.6548  -15.8154
            7   C1b C    16.3264  -18.0258
            8   C8x C    20.8064  -18.0317
            9   O1a O    15.2005  -18.6751
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     5   8 2


entry: C04295
formula: C19H30O2
name:
--- 
- Androst-5-ene-3beta,17beta-diol
- 3beta,17beta-Dihydroxyandrost-5-ene
- 3beta,17beta-Dihydroxy-5-androstene
- Androstenediol

kcf:
ATOM        21
            1   C1x C    14.5176  -18.2615
            2   C1y C    14.5176  -19.6228
            3   C1x C    15.6964  -20.3033
            4   C2y C    16.8753  -19.6228
            5   C1z C    16.8753  -18.2615
            6   C1x C    15.6964  -17.5809
            7   C2x C    18.0541  -20.3033
            8   C1x C    19.2331  -19.6228
            9   C1y C    19.2331  -18.2615
            10  C1y C    18.0541  -17.5809
            11  C1y C    20.4119  -17.5809
            12  C1z C    20.4119  -16.2197
            13  C1x C    19.2331  -15.5391
            14  C1x C    18.0541  -16.2197
            15  C1x C    22.7696  -17.5809
            16  C1x C    22.7696  -16.2197
            17  C1y C    21.5907  -15.5391
            18  C1a C    16.8770  -16.9003
            19  C1a C    20.4163  -14.8585
            20  O1a O    21.5260  -14.1779
            21  O1a O    13.3180  -20.3156
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    2  21 1 #Up


entry: C04297
name: --- - CDP-4-dehydro-3,6-dideoxy-D-glucose
formula: C15H23N3O14P2
kcf:
ATOM        34
            1   C1y C    24.5602  -19.2359
            2   N4y N    25.4262  -16.9455
            3   O2x O    23.4308  -18.4139
            4   C1y C    24.1462  -20.5162
            5   C8y C    24.2339  -16.2489
            6   C8x C    26.6186  -16.2740
            7   C1y C    22.3264  -19.2108
            8   C1y C    22.7593  -20.5162
            9   O1a O    24.9556  -21.5443
            10  N5x N    24.2339  -14.8871
            11  O5x O    23.0479  -16.9266
            12  C8x C    26.6186  -14.8871
            13  C1b C    21.0274  -18.8092
            14  O1a O    21.9750  -21.5568
            15  C8y C    25.4262  -14.1969
            16  O2b O    19.6592  -18.8092
            17  N1a N    25.4262  -12.8289
            18  P1b P    18.2976  -18.8092
            19  O2c O    16.9295  -18.8092
            20  O1c O    18.2976  -20.1772
            21  O3b O    18.2976  -17.4474
            22  P1b P    15.5615  -18.8092
            23  O2b O    14.1936  -18.8092
            24  O1c O    15.5490  -20.1772
            25  O3b O    15.5615  -17.4474
            26  C1y C    13.0138  -19.4933
            27  C1y C    13.0138  -20.8738
            28  O2x O    11.8214  -18.8092
            29  C1x C    11.8214  -21.5704
            30  O1a O    14.1998  -21.5515
            31  C1y C    10.6355  -19.4933
            32  C5x C    10.6355  -20.8738
            33  C1a C     9.4557  -18.8092
            34  O5x O     9.4495  -21.5515
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   31  33 1 #Up
            33   32  34 2
            34    7   8 1
            35   12  15 1
            36   31  32 1


entry: C04299
name: --- - D-myo-Inositol 1,2-cyclic phosphate - 1D-myo-Inositol 1,2-cyclic phosphate
formula: C6H11O8P
kcf:
ATOM        15
            1   P1b P    15.5950  -18.6524
            2   O2x O    16.0804  -17.3788
            3   O2x O    16.9316  -19.1568
            4   O1c O    15.1160  -19.9383
            5   O3b O    14.3153  -18.1732
            6   C1y C    17.4863  -16.9313
            7   C1y C    18.1735  -18.1353
            8   C1y C    18.1924  -15.7398
            9   C1y C    19.5414  -18.1480
            10  C1y C    19.5856  -15.7461
            11  O1a O    17.5178  -14.5484
            12  C1y C    20.2476  -16.9565
            13  O1a O    20.2160  -19.3458
            14  O1a O    20.2853  -14.5672
            15  O1a O    21.6219  -16.9755
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     7   3 1 #Up
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12    9  13 1 #Up
            13   10  14 1 #Up
            14   12  15 1 #Down
            15    6   7 1
            16   10  12 1


entry: C04300
name: --- - Estradiol-17alpha 3-D-glucuronoside
formula: C24H32O8
kcf:
ATOM        32
            1   C1y C     2.1138    0.4897
            2   C1y C     1.4517    0.8724
            3   C1y C     2.7793    0.8793
            4   C1x C     2.1207   -0.2759
            5   C8y C     0.7931    0.4862
            6   C1x C     1.4655    1.6690
            7   C1z C     2.7828    1.6448
            8   C1x C     4.1103    0.8724
            9   C1x C     1.4552   -0.6552
            10  C8y C     0.7931   -0.2724
            11  C8x C     0.1379    0.8621
            12  C1x C     2.1103    2.0276
            13  C1y C     3.4483    2.0310
            14  C1a C     2.7828    2.4448
            15  C1x C     4.1138    1.6414
            16  C8x C     0.1379   -0.6552
            17  C8x C    -0.5138    0.4862
            18  O1a O     3.4414    3.0172
            19  C8y C    -0.5138   -0.2724
            20  O2a O    -1.1655   -0.6448
            21  C1y C    -1.8172   -1.0207
            22  O2x O    -2.4724   -0.6448
            23  C1y C    -1.8172   -1.7690
            24  C1y C    -3.1207   -1.0207
            25  C1y C    -2.4724   -2.1448
            26  O1a O    -1.1655   -2.1448
            27  C1y C    -3.1207   -1.7690
            28  C6a C    -3.6862   -0.5276
            29  O1a O    -2.4724   -2.8931
            30  O1a O    -3.7621   -2.1448
            31  O6a O    -3.5414    0.2069
            32  O6a O    -4.3966   -0.7724
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1 #Down
            18   16  19 2
            19   19  20 1
            20   21  20 1 #Up
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 1 #Down
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 2
            32    7  12 1
            33    9  10 1
            34   13  15 1
            35   17  19 1
            36   25  27 1


entry: C04301
name: --- - N(alpha)-t-Butoxycarbonyl-L-leucine
formula: C11H21NO4
kcf:
ATOM        16
            1   C1c C    18.9113  -15.4768
            2   N1b N    18.9686  -17.2077
            3   C1b C    17.4166  -14.8246
            4   C6a C    20.1083  -14.7928
            5   C7a C    20.1532  -17.9106
            6   C1c C    15.9789  -15.4263
            7   O6a O    21.3055  -15.4833
            8   O6a O    20.1083  -13.4186
            9   O7a O    20.1405  -19.2915
            10  O7a O    21.3564  -17.2393
            11  C1a C    14.7248  -14.8562
            12  C1a C    15.9789  -16.6994
            13  C1d C    18.9370  -19.9691
            14  C1a C    17.7527  -19.2662
            15  C1a C    18.9879  -21.3435
            16  C1a C    17.7336  -20.6342
BOND        15
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 1


entry: C04302
formula: C12H16NO9P
name:
--- 
- N-(5-Phospho-D-ribosyl)anthranilate
- N-(5-Phospho-beta-D-ribosyl)anthranilate
- N-(5-Phosphoribosyl)anthranilic acid

kcf:
ATOM        23
            1   C1y C    18.6774  -17.7341
            2   N1b N    20.2726  -16.3713
            3   O2x O    17.5596  -16.9366
            4   C1y C    18.2504  -19.0402
            5   C8y C    21.4595  -17.0558
            6   C1y C    16.4668  -17.7341
            7   C1y C    16.8814  -19.0402
            8   O1a O    19.0542  -20.1455
            9   C8y C    22.6528  -16.3776
            10  C8x C    21.4595  -18.4374
            11  C1b C    15.1669  -17.3070
            12  O1a O    16.0713  -20.1393
            13  C8x C    23.8397  -17.0558
            14  C6a C    22.6590  -15.0084
            15  C8x C    22.6528  -19.1346
            16  O2b O    14.8906  -15.9693
            17  C8x C    23.8397  -18.4374
            18  O6a O    21.4783  -14.3302
            19  O6a O    23.8458  -14.3366
            20  P1b P    13.5152  -15.9631
            21  O1c O    12.1524  -15.9631
            22  O1c O    13.5216  -14.6003
            23  O3b O    13.5090  -17.3321
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1 #Up
            11    7  12 1 #Down
            12    9  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   16  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    6   7 1
            24   15  17 2


entry: C04303
name: --- - N-Benzoyl-D-arginine-4-nitroanilide - Bz-Arg-p-nitroanilide
formula: C19H22N6O4
kcf:
ATOM        29
            1   C8y C     1.8897    0.2931
            2   N1b N     1.2414   -0.0828
            3   C8x C     2.5414   -0.0793
            4   C8x C     1.8897    1.0379
            5   C5a C     0.4000    0.3793
            6   C8x C     3.1724    0.3414
            7   C8x C     2.5345    1.4207
            8   C1c C    -0.3034    0.1310
            9   O5a O     0.4000    1.1207
            10  C8y C     3.1862    1.0448
            11  N1b N    -0.2759   -0.6517
            12  C1b C    -0.9241    0.5483
            13  N2b N     3.8379    1.4138 #+
            14  C5a C    -1.2483   -0.9793
            15  C1b C    -1.6310    0.2966
            16  O3a O     3.8483    2.1586
            17  O0  O     4.4897    1.0310 #-
            18  C8y C    -1.2310   -1.7655
            19  O5a O    -1.8586   -0.5483
            20  C1b C    -2.1034    0.8724
            21  C8x C    -1.8897   -2.1310
            22  C8x C    -0.5931   -2.1517
            23  N1b N    -3.0379    0.6690
            24  C8x C    -1.9103   -2.8793
            25  C8x C    -0.6069   -2.9035
            26  C2c C    -3.4034    1.3276
            27  C8x C    -1.2621   -3.2655
            28  N1a N    -4.1310    1.3483
            29  N2a N    -3.0103    1.9897
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1 #Down
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   18  21 1
            21   18  22 2
            22   20  23 1
            23   21  24 2
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   26  28 1
            28   26  29 2
            29    7  10 2
            30   25  27 2


entry: C04305
name: --- - N-Long-chain-fatty-acyl-L-glutamate
formula: C6H8NO5R(CH2)n
kcf:
ATOM        14
            1   C1c C    -0.2690    0.3586
            2   N1b N    -0.2690   -0.4655
            3   C1b C    -0.9828    0.7690
            4   C6a C     0.4414    0.7724
            5   C5a C     0.4483   -0.8759
            6   C1b C    -1.6965    0.3552
            7   O6a O     1.1552    0.3621
            8   O6a O     0.4414    1.5966
            9   C1b C     1.2241   -0.4621
            10  O5a O     0.4483   -1.7000
            11  C6a C    -2.4069    0.7621
            12  R   R     2.2655   -0.8724
            13  O6a O    -3.1207    0.3517
            14  O6a O    -2.4103    1.5897
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2


entry: C04307
name: --- - P1,P2-Bis(5'-adenosyl) triphosphate
formula: C20H27N10O16P3
kcf:
ATOM        49
            1   N4y N    -4.3621    0.7690
            2   C8y C    -3.6172    0.9931
            3   C1y C    -3.9241   -0.3759
            4   C8x C    -4.7862    1.3828
            5   C8y C    -3.6069    1.8138
            6   N5x N    -2.9931    0.5897
            7   O2x O    -3.3000    0.0448
            8   C1y C    -3.7138   -1.1000
            9   N5x N    -4.3345    1.9724
            10  C8y C    -2.9655    2.1000
            11  C8x C    -2.3276    0.9483
            12  C1y C    -2.7103   -0.4241
            13  C1y C    -2.9655   -1.1207
            14  O1a O    -4.2690   -1.9000
            15  N5x N    -2.3172    1.7069
            16  N1a N    -2.9793    2.9552
            17  C1b C    -1.9897   -0.2207
            18  O1a O    -2.5000   -1.8138
            19  O2b O    -1.4517   -0.7448
            20  P1b P    -0.7034   -0.7414
            21  O2c O     0.0759   -0.7414
            22  O2c O    -0.7310   -1.4862
            23  O3b O    -0.7034    0.0103
            24  P1b P     0.8276   -0.7448
            25  P1b P    -0.7310   -2.2379
            26  O2b O     1.5793   -0.7483
            27  O1c O     0.8276   -1.4966
            28  O3b O     0.8276    0.0034
            29  O1c O    -1.4793   -2.2379
            30  O1c O     0.0483   -2.2379
            31  O3b O    -0.7310   -3.1103
            32  C1b C     2.1172   -0.2241
            33  C1y C     2.8379   -0.4276
            34  O2x O     3.4276    0.0414
            35  C1y C     3.0931   -1.1241
            36  C1y C     4.0517   -0.3793
            37  C1y C     3.8448   -1.1035
            38  O1a O     2.6310   -1.8172
            39  N4y N     4.4897    0.7621
            40  O1a O     4.4000   -1.9069
            41  C8y C     3.7724    0.9931
            42  C8x C     4.9138    1.3793
            43  C8y C     3.7552    1.7276
            44  N5x N     3.1207    0.5862
            45  N5x N     4.4655    1.9655
            46  C8y C     3.0966    2.0966
            47  C8x C     2.4414    0.9828
            48  N5x N     2.4448    1.7035
            49  N1a N     3.1034    2.9379
BOND        54
            1     1   2 1
            2     3   1 1 #Down
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   13  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 1
            27   24  28 2
            28   25  29 1
            29   25  30 1
            30   25  31 2
            31   26  32 1
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1 #Up
            39   37  40 1 #Down
            40   39  41 1
            41   39  42 1
            42   41  43 2
            43   41  44 1
            44   42  45 2
            45   43  46 1
            46   44  47 2
            47   46  48 2
            48   46  49 1
            49    5   9 1
            50   11  15 1
            51   12  13 1
            52   36  37 1
            53   43  45 1
            54   47  48 1


entry: C04308
name: --- - Phosphatidyl-N-dimethylethanolamine
formula: C9H16NO8PR2
kcf:
ATOM        21
            1   P1b P     0.4483   -0.8552
            2   O2b O    -0.3655   -0.8586
            3   O2b O     1.2655   -0.8552
            4   O1c O     0.4483   -0.0379
            5   O3b O     0.4483   -1.6724
            6   C1b C    -1.0724   -0.4483
            7   C1b C     1.6724   -1.5586
            8   C1c C    -1.0724    0.3655
            9   C1b C     2.4862   -1.5586
            10  O7a O    -0.3655    0.7759
            11  C1b C    -1.7759    0.7759
            12  N1c N     2.8966   -2.2655
            13  C7a C    -0.3655    1.5931
            14  O7a O    -1.7759    1.5931
            15  C1a C     3.7103   -2.2655
            16  C1a C     2.2966   -3.1310
            17  O7a O    -1.0724    1.9966
            18  R   R     0.3448    1.9966
            19  C7a C    -2.4828    2.0000
            20  O7a O    -3.1897    1.5931
            21  R   R    -2.4828    2.8138
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 2
            17   13  18 1
            18   14  19 1
            19   19  20 2
            20   19  21 1


entry: C04309
name: --- - Phosphoenol-4-deoxy-3-tetrulosonate
formula: C4H7O7P
kcf:
ATOM        12
            1   C1c C     4.9708  -12.3103
            2   C2c C     5.6880  -11.8966
            3   C6a C     4.2536  -11.9000
            4   O1a O     4.9742  -13.1379
            5   C2a C     6.4053  -12.3034
            6   O2b O     5.6846  -11.0655
            7   O6a O     3.5363  -12.3138
            8   O6a O     4.2536  -11.0724
            9   P1b P     6.3974  -10.6501
            10  O1c O     6.3940   -9.8251
            11  O3b O     7.1136  -11.0597
            12  O1c O     5.6792  -10.2375
BOND        11
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     3   8 2
            5     6   9 1
            6     1   2 1
            7     9  10 1
            8     1   3 1
            9     9  11 2
            10    1   4 1
            11    9  12 1


entry: C04310
name: --- - Protein L-glutamate O5-methyl ester
formula: C7H10N2O4R2
kcf:
ATOM        15
            1   C1c C    -0.3345   -0.0276
            2   C5a C    -1.0517   -0.4448
            3   C1b C     0.3828   -0.4414
            4   N1b N    -0.3345    0.8000
            5   N1b N    -1.7655   -0.0310
            6   O5a O    -1.0483   -1.2759
            7   C1b C     1.1000   -0.0241
            8   C5a C    -1.0552    1.2103
            9   R   R    -2.4793   -0.4483
            10  C7a C     1.8172   -0.4379
            11  O5a O    -1.7724    0.7966
            12  R   R    -1.0552    2.0414
            13  O7a O     2.5345   -0.0207
            14  O7a O     1.8172   -1.2655
            15  C1a C     3.2448   -0.4310
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1


entry: C04311
name: --- - Protein L-isoaspartate methyl ester - Protein L-isoaspartate alpha-methyl ester
formula: C6H8N2O4R2
kcf:
ATOM        14
            1   C1c C     1.8841   -5.4454
            2   C7a C     1.1466   -5.8213
            3   C1b C     2.6181   -5.8213
            4   N1b N     1.8841   -4.5513
            5   O7a O     0.4443   -5.3860
            6   O7a O     1.1466   -6.6244
            7   C5a C     3.3073   -5.3722
            8   C5a C     1.1714   -4.1407
            9   O5a O     3.3177   -4.5513
            10  O5a O     0.4546   -4.5547
            11  R   R     1.1714   -3.3095
            12  N1b N     4.0217   -5.7683
            13  R   R     4.7246   -5.3453
            14  C1a C    -0.2828   -5.7760
BOND        13
            1     1   3 1
            2     1   4 1 #Up
            3     2   5 1
            4     2   6 2
            5     3   7 1
            6     4   8 1
            7     7   9 2
            8     8  10 2
            9     8  11 1
            10    7  12 1
            11    1   2 1
            12   12  13 1
            13    5  14 1


entry: C04312
name: --- - RNA terminal-2',3'-cyclic-phosphate
formula: C10H16O12P2R2(C5H8O6PR)n
kcf:
ATOM        39
            1   C1y C     2.5552   -3.2241
            2   C1y C     3.3552   -3.2241
            3   C1y C     2.3138   -2.4759
            4   O2x O     2.1103   -4.4828
            5   C1y C     3.5828   -2.4931
            6   O2x O     3.6759   -4.4828
            7   O2x O     2.9414   -2.0207
            8   C1b C     1.7793   -1.6965
            9   P1b P     2.8897   -4.4793
            10  R   R     4.3310   -2.2517
            11  O2b O     0.9000   -1.6965
            12  O1c O     2.8897   -5.2586
            13  O3b O     2.8862   -3.6966
            14  P1b P    -0.6586   -1.6897
            15  O2b O    -0.6586   -0.9034
            16  O1c O    -0.6517   -2.4310
            17  O3b O    -1.4414   -1.6897
            18  C1y C    -0.1069    0.1138
            19  C1y C    -0.3483    0.8586
            20  C1y C     0.6931    0.1138
            21  O2x O     0.2793    1.3103
            22  C1b C    -0.7276    1.6483
            23  C1y C     0.9207    0.8448
            24  O1a O     1.1793   -0.4345
            25  O2b O    -1.5069    1.6483
            26  R   R     1.6724    1.0828
            27  P1b P    -2.8069    1.6483
            28  O2b O    -2.8069    2.4276
            29  O1c O    -2.8069    0.8655
            30  O3b O    -3.5862    1.6483
            31  C1y C    -2.4035    3.1448
            32  C1y C    -2.6448    3.8897
            33  C1y C    -1.6035    3.1448
            34  O2x O    -2.0172    4.3483
            35  C1b C    -3.0172    4.6517
            36  C1y C    -1.3759    3.8793
            37  O1a O    -1.1483    2.5759
            38  O1a O    -3.7966    4.6517
            39  R   R    -0.6276    4.1207
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17   18  15 1 #Down
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1 #Up
            22   20  23 1
            23   20  24 1 #Down
            24   22  25 1
            25   23  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 2
            30   31  28 1 #Down
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1 #Up
            35   33  36 1
            36   33  37 1 #Down
            37   35  38 1
            38   36  39 1 #Up
            39    5   7 1
            40    6   9 1
            41   21  23 1
            42   34  36 1


entry: C04313
name: --- - beta-Substituted alpha-L-amino acid
formula: C3H5NO2R2
kcf:
ATOM        8
            1   C1c C    -0.2448   -0.1414
            2   C6a C    -0.2448    0.6103
            3   C1c C     0.4069   -0.5138
            4   N1a N    -0.8931   -0.5138
            5   O6a O     0.4069    0.9828
            6   O6a O    -0.8931    0.9828
            7   R   R     1.0552   -0.1414
            8   R   R     0.4069   -1.2655
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1


entry: C04314
name: --- - cis-1,2-Dihydronaphthalene-1,2-diol - (1R,2S)-1,2-Dihydronaphthalene-1,2-diol
formula: C10H10O2
kcf:
ATOM        12
            1   C8y C    17.3724  -17.2196
            2   C8y C    17.3724  -18.6209
            3   C1y C    18.5825  -16.5063
            4   C8x C    16.1560  -16.5255
            5   C2x C    18.5952  -19.3215
            6   C8x C    16.1560  -19.3277
            7   C1y C    19.8116  -17.2134
            8   O1a O    18.5760  -15.1245
            9   C8x C    14.9586  -17.2196
            10  C2x C    19.8181  -18.6272
            11  C8x C    14.9586  -18.6209
            12  O1a O    21.0026  -16.5128
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    7  10 1
            13    9  11 1


entry: C04315
formula: C10H17O9R
name:
--- 
- sn-3-D-Galactosyl-sn-2-acylglycerol
- Monogalactosyl-monoacylglycerol
- Gal-beta1->3acyl1Gro
- Galbeta1->3acyl1Gro
- Mono-beta-D-galactosylacylglycerol

kcf:
ATOM        20
            1   C1y C     0.0310   -0.5724
            2   O2x O    -0.6241   -0.2000
            3   C1y C     0.0310   -1.3241
            4   O2a O     0.6793   -0.2034
            5   C1y C    -1.2759   -0.5724
            6   C1y C    -0.6241   -1.7000
            7   O1a O     0.6793   -1.7000
            8   C1b C     1.3276    0.1724
            9   C1y C    -1.2759   -1.3276
            10  C1b C    -1.9172   -0.2000
            11  O1a O    -0.6241   -2.4483
            12  C1c C     1.3276    0.9241
            13  O1a O    -1.9172   -1.7000
            14  O1a O    -2.4931   -0.6828
            15  O7a O     0.6793    1.2966
            16  C1b C     1.9793    1.2966
            17  C7a C     0.6793    2.0483
            18  O1a O     1.9793    2.0483
            19  O7a O     1.3310    2.4207
            20  R   R     0.0276    2.4207
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20    6   9 1


entry: C04316
name: --- - (1-Hydroxycyclohexan-1-yl)acetyl-CoA
formula: C29H48N7O18P3S
kcf:
ATOM        58
            1   N4y N     0.1897    2.7828
            2   C1y C    -0.1207    1.4793
            3   C8y C    -1.1207    2.7828
            4   C8x C     0.1897    3.5414
            5   O2x O    -0.7414    1.9276
            6   C1y C    -0.3483    0.7724
            7   C8y C    -1.1207    3.5414
            8   N5x N    -1.7793    2.3966
            9   N5x N    -0.4655    3.9207
            10  C1y C    -1.3517    1.4897
            11  C1y C    -1.1138    0.7724
            12  O1a O     0.0931    0.1690
            13  C8y C    -1.7793    3.9138
            14  C8x C    -2.4310    2.7828
            15  C1b C    -2.0552    1.7103
            16  O2b O    -1.5000    0.2379
            17  N5x N    -2.4310    3.5414
            18  N1a N    -1.7828    4.6655
            19  O2b O    -3.1345    1.2103
            20  P1b P    -2.2966    0.2414
            21  P1b P    -4.2759    1.2103
            22  O1c O    -2.2379    0.9552
            23  O1c O    -3.0138    0.2483
            24  O3b O    -2.3034   -0.5138
            25  O2c O    -4.2793   -0.3759
            26  O1c O    -4.2724    1.9690
            27  O3b O    -4.9966    1.2069
            28  P1b P    -4.2724   -1.9035
            29  O2b O    -3.4931   -1.8897
            30  O1c O    -4.2862   -2.7931
            31  O3b O    -5.0276   -1.8931
            32  C1b C    -2.8448   -1.5172
            33  C1d C    -2.1966   -1.8897
            34  C1c C    -1.3621   -1.4897
            35  C1a C    -2.2034   -2.5586
            36  C1a C    -2.2103   -1.1172
            37  C5a C    -0.7138   -1.8655
            38  O1a O    -1.3621   -0.7414
            39  N1b N    -0.0655   -1.4897
            40  O5a O    -0.7138   -2.6172
            41  C1b C     0.5862   -1.8655
            42  C1b C     1.2345   -1.4897
            43  C5a C     1.8828   -1.8655
            44  N1b N     2.5345   -1.4897
            45  O5a O     1.8862   -2.6138
            46  C1b C     3.1828   -1.8655
            47  C1b C     3.8345   -1.4897
            48  S2a S     4.4828   -1.8655
            49  C5a C     5.1310   -1.4862
            50  C1b C     5.7793   -1.8621
            51  O5a O     5.1310   -0.7379
            52  C1z C     6.4310   -1.4862
            53  C1x C     7.0793   -1.1103
            54  C1x C     5.7724   -1.1103
            55  O1a O     7.0172   -1.8035
            56  C1x C     7.0793   -0.3517
            57  C1x C     5.7724   -0.3517
            58  C1x C     6.4310    0.0310
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57   56  58 1
            58    7   9 1
            59   10  11 1
            60   14  17 1
            61   57  58 1


entry: C04317
formula: C8H20NO6PR
name:
--- 
- 1-Organyl-2-lyso-sn-glycero-3-phosphocholine
- 1-Radyl-2-lyso-sn-glycero-3-phosphocholine
- 1-Alkyl-2-lyso-sn-glycero-3-phosphocholine
- 1-Alkyl-sn-glycero-3-phosphocholine

kcf:
ATOM        17
            1   O2b O     0.5379   -0.0690
            2   P1b P    -0.2448   -0.0690
            3   C1b C     0.9345   -0.7483
            4   O2b O    -1.0310   -0.0759
            5   O1c O    -0.2483    0.7172
            6   O3b O    -0.2483   -0.8552
            7   C1b C     1.7172   -0.7483
            8   C1b C    -1.7069    0.3207
            9   N1d N     2.1069   -1.4276 #+
            10  C1c C    -1.7069    1.1035
            11  C1a C     3.0724   -1.4448
            12  C1a C     1.6828   -2.3621
            13  C1a C     2.6586   -2.2897
            14  C1b C    -2.3897    1.4966
            15  O1a O    -1.0310    1.4966
            16  O2a O    -2.3897    2.2828
            17  R   R    -1.7069    2.6759
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   14  16 1
            16   16  17 1


entry: C04318
name: --- - 11-O-Demethyl-17-O-deacetylvindoline
formula: C22H28N2O5
kcf:
ATOM        29
            1   C1z C    18.5858  -16.0755
            2   C1y C    19.7523  -15.3977
            3   C1y C    18.5918  -17.4191
            4   C8y C    16.2648  -16.0755
            5   C1x C    17.7246  -14.9701
            6   C1z C    20.9250  -16.0695
            7   N1y N    19.7400  -14.0356
            8   C1z C    19.7645  -18.0972
            9   N1y N    17.4253  -18.0972
            10  C8y C    16.2648  -17.4191
            11  C8x C    15.0982  -15.4159
            12  C1x C    18.4086  -13.9563
            13  C1y C    20.9066  -17.4925
            14  C2x C    22.1037  -15.3854
            15  C1b C    22.0671  -16.7291
            16  C1x C    20.9188  -13.3516
            17  C7a C    20.6928  -19.0317
            18  O1a O    19.2636  -19.9937
            19  C1a C    16.5270  -19.4019
            20  C8x C    15.0982  -18.1032
            21  C8x C    13.9500  -16.0755
            22  O1a O    22.0853  -18.0910
            23  C2x C    22.1097  -14.0234
            24  C1a C    23.2153  -16.0633
            25  O7a O    20.6041  -20.4726
            26  O7a O    21.9755  -19.3248
            27  C8y C    13.9500  -17.4191
            28  C1a C    19.4714  -21.4978
            29  O1a O    12.7957  -18.0787
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   11  21 2
            21   13  22 1 #Up
            22   14  23 2
            23   15  24 1
            24   17  25 1
            25   17  26 2
            26   20  27 2
            27   25  28 1
            28   27  29 1
            29    7  12 1
            30    8  13 1
            31    9  10 1
            32   16  23 1
            33   21  27 1


entry: C04322
name: --- - 3,4-Dihydro-2H-Pyrrole-2-carboxylate
formula: C5H7NO2
kcf:
ATOM        8
            1   C1y C    17.9858  -16.9273
            2   C6a C    19.1021  -17.5711
            3   C1x C    17.9858  -15.6456
            4   N2x N    16.8754  -17.5711
            5   O6a O    19.0963  -18.9987
            6   O6a O    20.2125  -16.9273
            7   C1x C    15.7710  -15.6456
            8   C2x C    15.7710  -16.9273
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     7   8 1


entry: C04323
name: --- - 3,5-Dichloro-4-hydroxyphenylpyruvate
formula: C9H6Cl2O4
kcf:
ATOM        15
            1   C8y C    17.9989  -17.1873
            2   C8x C    16.7866  -17.8866
            3   C8x C    19.2178  -17.8866
            4   C1b C    17.9924  -15.7955
            5   C8y C    16.7866  -19.2977
            6   C8y C    19.2178  -19.2977
            7   C5a C    19.1984  -15.0962
            8   C8y C    17.9989  -20.0098
            9   X   Cl   15.5742  -19.9905
            10  X   Cl   20.4301  -19.9905
            11  C6a C    19.1984  -13.6979
            12  O5a O    20.4107  -15.7890
            13  O1a O    17.9924  -21.4082
            14  O6a O    20.4044  -13.0052
            15  O6a O    17.9861  -13.0115
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 1


entry: C04324
name: --- - 4-Carboxy-2-hydroxy-cis,cis-muconate - 4-Carboxy-2-hydroxyhexa-2,4-cis,cis-dienedioate
formula: C7H6O7
kcf:
ATOM        14
            1   C2c C    18.0492  -17.7154
            2   C2b C    18.0492  -16.4168
            3   C2b C    16.8089  -18.4520
            4   C6a C    18.7857  -18.9170
            5   C2c C    19.2704  -15.7125
            6   C6a C    15.5942  -17.7477
            7   O6a O    18.1075  -20.1512
            8   O6a O    20.1878  -18.8718
            9   C6a C    20.4849  -16.4168
            10  O1a O    19.2704  -14.3105
            11  O6a O    15.6006  -16.3456
            12  O6a O    14.3795  -18.4583
            13  O6a O    20.4786  -17.8187
            14  O6a O    21.6996  -15.7060
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13    9  14 2


entry: C04327
name: --- - 4-Methyl-5-(2-phosphoethyl)-thiazole - 4-Methyl-5-(2-phosphono-oxyethyl)-thiazole
formula: C6H10NO4PS
kcf:
ATOM        13
            1   C8y C    19.9314  -17.3844
            2   C8y C    19.9314  -16.0554
            3   S2x S    21.0713  -18.0490
            4   C1b C    18.7852  -18.0428
            5   N5x N    22.2237  -16.0554
            6   C1a C    18.9986  -15.1226
            7   C8x C    22.2237  -17.3844
            8   C1b C    17.6392  -17.3782
            9   O2b O    16.4868  -18.0428
            10  P1b P    15.1579  -18.0428
            11  O1c O    15.1641  -16.7138
            12  O1c O    15.1579  -19.3658
            13  O3b O    13.8349  -18.0368
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13    5   7 2


entry: C04328
name: --- - 5'-Phosphomonoester oligonucleotides
formula: C10H18O11P2R2(C5H8O5PR)n
kcf:
ATOM        37
            1   P1b P    -1.4655    1.8000
            2   O2b O    -1.4621    2.5414
            3   O2b O    -1.4621    1.0552
            4   O1c O    -2.2069    1.8000
            5   O3b O    -0.7207    1.8000
            6   C1y C    -1.0207    3.1414
            7   C1b C    -0.2862    0.3207
            8   C1y C    -1.2483    3.8517
            9   C1x C    -0.2724    3.1414
            10  C1y C     0.4207    0.0897
            11  C1b C    -1.9552    4.0828
            12  O2x O    -0.6483    4.2862
            13  C1y C    -0.0448    3.8517
            14  C1y C     0.6448   -0.6207
            15  O2x O     1.0172    0.5241
            16  O2b O    -2.5069    3.5897
            17  R   R     0.6586    4.0862
            18  O2b O     0.2069   -1.2241
            19  C1x C     1.3931   -0.6207
            20  C1y C     1.6241    0.0897
            21  P1b P    -3.2517    3.5931
            22  P1b P     0.2034   -1.9655
            23  R   R     2.3310    0.3241
            24  O1c O    -4.0069    3.5931
            25  O1c O    -3.2483    4.3379
            26  O3b O    -3.2586    2.8517
            27  O2b O     0.2207   -2.8276
            28  O1c O    -0.5414   -1.9621
            29  O3b O     0.9448   -1.9655
            30  C1b C     1.2966   -4.2483
            31  C1y C     2.0035   -4.4793
            32  C1y C     2.2276   -5.1931
            33  O2x O     2.6000   -4.0483
            34  C1x C     2.9724   -5.1931
            35  O1a O     1.7897   -5.7897
            36  C1y C     3.2069   -4.4793
            37  R   R     3.9103   -4.2483
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9    10   7 1 #Up
            10    8  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1 #Up
            17   14  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 1
            28   22  29 2
            29   27  30 1
            30   31  30 1 #Up
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1 #Down
            35   33  36 1
            36   36  37 1 #Up
            37   12  13 1
            38   19  20 1
            39   34  36 1


entry: C04330
formula: C31H44N6O16P
name:
--- 
- 5,10-Methenyltetrahydromethanopterin
- 5,10-Methenyl-5,6,7,8-tetrahydromethanopterin
- N5,N10-Methenyltetrahydromethanopterin

kcf:
ATOM        54
            1   N2y N     8.5708   -5.1458 #+
            2   C8y C     9.2767   -4.7290
            3   C8x C     9.2767   -3.8996
            4   C8x C     9.9810   -5.1417
            5   C8x C     9.9810   -3.4945
            6   C8x C    10.6928   -4.7290
            7   C8y C    10.6928   -3.8996
            8   C1b C    11.3979   -3.4945
            9   C1c C    12.1105   -3.8961
            10  C1c C    12.8114   -3.4870
            11  O1a O    12.1105   -4.7104
            12  C1c C    13.5199   -3.8961
            13  O1a O    12.8114   -2.6728
            14  C1b C    14.2249   -3.4835
            15  O1a O    13.5199   -4.7069
            16  O2a O    14.9292   -3.8885
            17  C1y C    15.7034   -3.6328
            18  O2x O    16.3642   -4.1111
            19  C1y C    15.9591   -2.8586
            20  C1y C    17.0221   -3.6404
            21  C1y C    16.7733   -2.8586
            22  O1a O    15.4808   -2.1979
            23  C1b C    17.7963   -3.8961
            24  O1a O    17.2592   -2.2013
            25  O2b O    17.9566   -4.6958
            26  P1b P    18.7708   -4.6958
            27  O2b O    19.5893   -4.6958
            28  O1c O    18.7674   -3.8775
            29  O3b O    18.7674   -5.5066
            30  C1c C    20.3634   -4.9516
            31  C1b C    20.5238   -5.7513
            32  C6a C    20.9696   -4.4111
            33  C1b C    19.9217   -6.2918
            34  O6a O    21.7437   -4.6703
            35  O6a O    20.8092   -3.6148
            36  C6a C    20.0821   -7.0915
            37  O6a O    19.4725   -7.6320
            38  O6a O    20.8604   -7.3431
            39  C8y C     6.4460   -7.2074
            40  C8y C     6.4460   -6.3822
            41  N1x N     7.1613   -7.6159
            42  N5x N     5.7264   -7.6236
            43  N1y N     7.1579   -5.9620
            44  C8y C     5.7264   -5.9730
            45  C1y C     7.8850   -7.2109
            46  C8y C     5.0255   -7.2074
            47  C1y C     7.8775   -6.3746
            48  C2x C     7.1544   -5.1435
            49  N4x N     5.0255   -6.3822
            50  O5x O     5.7264   -5.1546
            51  C1a C     8.5893   -7.6125
            52  N1a N     4.3288   -7.6091
            53  C1y C     8.5783   -5.9654
            54  C1a C     9.2913   -6.3690
BOND        58
            1    17  18 1
            2    17  19 1
            3    18  20 1
            4    19  21 1
            5    19  22 1 #Down
            6    20  23 1 #Up
            7    21  24 1 #Down
            8    23  25 1
            9    25  26 1
            10   26  27 1
            11   26  28 1
            12   26  29 2
            13   27  30 1
            14   30  31 1
            15   30  32 1 #Down
            16   31  33 1
            17   32  34 1
            18   32  35 2
            19   33  36 1
            20   36  37 1
            21   36  38 2
            22    6   7 2
            23   20  21 1
            24    1   2 1
            25    2   3 1
            26    2   4 2
            27    3   5 2
            28    4   6 1
            29    5   7 1
            30    7   8 1
            31    8   9 1
            32    9  10 1
            33    9  11 1 #Up
            34   10  12 1
            35   10  13 1 #Down
            36   12  14 1
            37   12  15 1 #Up
            38   39  40 2
            39   39  41 1
            40   39  42 1
            41   40  43 1
            42   40  44 1
            43   41  45 1
            44   42  46 2
            45   43  47 1
            46   43  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1 #Down
            50   46  52 1
            51   47  53 1
            52   45  47 1
            53   46  49 1
            54   14  16 1
            55   53   1 1
            56   48   1 2
            57   17  16 1 #Down
            58   53  54 1 #Down


entry: C04332
name: --- - 6,7-Dimethyl-8-(1-D-ribityl)lumazine
formula: C13H18N4O6
kcf:
ATOM        23
            1   C8y C     4.5397  -11.0738
            2   N4y N     5.2642  -11.4906
            3   C8y C     4.5397  -10.2444
            4   N5x N     3.8185  -11.4941
            5   C8y C     5.9674  -11.0669
            6   C1b C     5.2608  -12.3133
            7   N5x N     5.2573   -9.8249
            8   C8y C     3.8185   -9.8352
            9   C8y C     3.1043  -11.0738
            10  C8y C     5.9819  -10.2375
            11  C1a C     6.6954  -11.4872
            12  C1c C     5.9750  -12.7224
            13  N4x N     3.1043  -10.2444
            14  O5x O     3.8151   -9.0161
            15  O5x O     2.3977  -11.4837
            16  C1a C     6.6885   -9.8283
            17  C1c C     5.9674  -13.5415
            18  O1a O     6.6816  -12.3133
            19  C1c C     6.6781  -13.9549
            20  O1a O     5.2608  -13.9549
            21  C1b C     6.6781  -14.7775
            22  O1a O     7.3924  -13.5449
            23  O1a O     7.3889  -15.1866
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   17  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 1
            22   21  23 1
            23    7  10 1
            24    9  13 1


entry: C04333
name: --- - Bis-D-fructose 2',1:2,1'-dianhydride
formula: C12H20O10
kcf:
ATOM        22
            1   C1z C    19.7924  -15.5974
            2   O2x O    20.9020  -14.8066
            3   C1y C    20.1908  -16.8419
            4   C1x C    18.7134  -14.7575
            5   O2x O    18.6092  -16.6763
            6   C1y C    21.9749  -15.5790
            7   C1y C    21.5457  -16.8419
            8   O1a O    19.4062  -17.9331
            9   O2x O    17.1684  -15.1253
            10  C1x C    17.3830  -16.6763
            11  C1b C    23.2377  -15.1744
            12  O1a O    22.3120  -17.9393
            13  C1z C    16.1999  -17.3262
            14  O1a O    24.0470  -16.2472
            15  O2x O    15.0903  -16.5293
            16  C1y C    15.7952  -18.5707
            17  C1y C    14.0174  -17.3016
            18  C1y C    14.4465  -18.5707
            19  O1a O    16.5800  -19.6559
            20  C1b C    12.7483  -16.9032
            21  O1a O    13.6740  -19.6619
            22  O1a O    11.9392  -17.9699
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1 #Down
            11    7  12 1 #Up
            12   13   9 1 #Up
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1 #Up
            19   17  20 1 #Up
            20   18  21 1 #Down
            21   20  22 1
            22    6   7 1
            23   13  10 1 #Down
            24   17  18 1


entry: C04335
name: --- - N(alpha)-Benzyloxycarbonyl-L-leucine
formula: C14H19NO4
kcf:
ATOM        19
            1   C1c C     8.8874   -8.5341
            2   C1b C     8.1874   -8.0996
            3   C6a C     9.6150   -8.1478
            4   N1b N     8.8598   -9.3616
            5   C1c C     7.4598   -8.4892
            6   O6a O    10.2977   -8.6134
            7   O6a O     9.6012   -7.3203
            8   C1a C     6.7598   -8.0547
            9   C1a C     7.4322   -9.3134
            10  C7a C     9.5601   -9.7977
            11  O7a O     9.5326  -10.6222
            12  O7a O    10.2879   -9.4092
            13  C1b C     8.8048  -11.0107
            14  C8y C     8.7773  -11.8352
            15  C8x C     8.0501  -12.2205
            16  C8x C     8.0226  -13.0450
            17  C8x C     8.7229  -13.4811
            18  C8x C     9.4507  -13.0927
            19  C8x C     9.4782  -12.2681
BOND        19
            1     4  10 1
            2     1   2 1
            3    10  11 1
            4     1   3 1
            5    10  12 2
            6     1   4 1 #Up
            7    11  13 1
            8     2   5 1
            9    13  14 1
            10    3   6 1
            11    3   7 2
            12    5   8 1
            13    5   9 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  14 1


entry: C04336
name: --- - N-Glycolyl-D-mannosamine 6-phosphate
formula: C8H16NO10P
kcf:
ATOM        20
            1   C1y C    19.2747  -17.0227
            2   C1y C    18.0663  -17.7160
            3   C1y C    19.2747  -15.6359
            4   N1b N    20.3053  -18.0404
            5   C1y C    16.8639  -17.0227
            6   O1a O    18.0663  -19.0963
            7   O2x O    18.0663  -14.9490
            8   O1a O    20.4706  -14.9490
            9   C5a C    21.8065  -18.7084
            10  C1y C    16.8639  -15.6359
            11  O1a O    15.6810  -17.7160
            12  C1b C    22.9959  -18.0022
            13  O5a O    21.8255  -20.0950
            14  C1b C    15.6810  -14.9490
            15  O1a O    24.2046  -18.6765
            16  O2b O    14.6186  -15.8396
            17  P1b P    13.2320  -15.8331
            18  O1c O    11.8454  -15.8331
            19  O1c O    13.2320  -14.4530
            20  O3b O    13.2193  -17.2199
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20    7  10 1


entry: C04337
name: --- - Ngamma-Nitro-L-arginine methyl ester
formula: C7H15N5O4
kcf:
ATOM        16
            1   C1c C    20.7639  -18.1718
            2   C1b C    19.6542  -17.4300
            3   C7a C    22.0085  -17.7305
            4   N1a N    20.8767  -19.6336
            5   C1b C    18.4033  -17.8775
            6   O7a O    23.0998  -18.4968
            7   O7a O    22.0085  -16.4060
            8   C1b C    17.5634  -16.8537
            9   C1a C    24.3014  -19.7109
            10  N1b N    16.2637  -17.0744
            11  C2c C    15.6136  -15.9034
            12  N1b N    13.8969  -16.0198
            13  N2a N    16.3126  -14.7261
            14  N2b N    12.9896  -17.3222 #+
            15  O3a O    13.6210  -18.6272
            16  O0  O    11.5191  -17.3222 #-
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14   14  15 2
            15   14  16 1


entry: C04340
name: --- - Phospholipid cyclopropane fatty acid
formula: C15H24O8PR3
kcf:
ATOM        27
            1   C1c C     8.8151  -19.8069
            2   C1b C     8.8040  -20.6862
            3   O7a O     7.9724  -19.8034
            4   C1b C     8.8151  -18.9317
            5   O2b O     9.5291  -21.2358
            6   C7a C     7.2728  -19.3970
            7   O7a O     9.5001  -18.4734
            8   P1b P    10.3386  -21.2358
            9   C1b C     6.5656  -19.8034
            10  O7a O     7.2838  -18.5688
            11  C7a C     9.5001  -17.6605
            12  O2b O    11.1481  -21.2358
            13  O1c O    10.3489  -20.3876
            14  O3b O    10.3455  -22.0815
            15  C1b C     5.8661  -19.4045
            16  O7a O     8.7929  -17.2540
            17  R   R    10.2031  -17.2540
            18  R   R    11.5664  -21.9429
            19  C1b C     5.1630  -19.8069
            20  C1b C     4.4558  -19.4045
            21  C1b C     3.7522  -19.8069
            22  C1b C     3.0491  -19.4080
            23  C1b C     2.3496  -19.8186
            24  R   R     0.1333  -19.8221
            25  C1y C     0.8294  -19.4149
            26  C1y C     1.6503  -19.4080
            27  C1x C     1.2293  -18.7001
BOND        27
            1     1   4 1
            2     2   5 1
            3     3   6 1
            4     4   7 1
            5     5   8 1
            6     6   9 1
            7     6  10 2
            8     7  11 1
            9     8  12 1
            10    8  13 1
            11    8  14 2
            12    9  15 1
            13   11  16 2
            14   11  17 1
            15   12  18 1
            16   15  19 1
            17   19  20 1
            18   20  21 1
            19   21  22 1
            20   22  23 1
            21   23  26 1
            22   25  24 1
            23    1   2 1
            24    1   3 1
            25   25  26 1
            26   25  27 1
            27   27  26 1


entry: C04341
name: --- - Ribosomal-protein N-acetyl-L-alanine
formula: C6H8N2O3R2
kcf:
ATOM        13
            1   N1c N     0.3310    0.3172
            2   C1c C     0.3310   -0.5069
            3   C5a C     1.0448    0.7310
            4   C5a C    -0.3862    0.7310
            5   C5a C    -0.3862   -0.9207
            6   C1a C     1.0448   -0.9207
            7   C1a C     1.7586    0.3172
            8   O5a O     1.0448    1.5552
            9   O5a O    -1.1000    0.3172
            10  R   R    -0.3862    1.5552
            11  N1b N    -1.1000   -0.5069
            12  O5a O    -0.3862   -1.7448
            13  R   R    -1.8138   -0.9207
BOND        12
            1     2   1 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 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12   11  13 1


entry: C04345
name: --- - S-Substituted N-acetyl-L-cysteine
formula: C5H8NO3SR
kcf:
ATOM        11
            1   C1c C    18.7753  -16.3922
            2   N1b N    18.8250  -17.7883
            3   C1b C    17.6646  -15.6412
            4   C6a C    20.0475  -15.9517
            5   C5a C    17.6832  -18.5082
            6   S2a S    16.1753  -16.4356
            7   O6a O    21.1460  -16.7334
            8   O6a O    20.0475  -14.6174
            9   C1a C    16.4918  -17.8691
            10  O5a O    17.7391  -19.8548
            11  R   R    14.8286  -15.7841
BOND        10
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1


entry: C04346
name: --- - dTDP-4-amino-4,6-dideoxy-D-galactose
formula: C16H27N3O14P2
kcf:
ATOM        35
            1   C1y C     3.0828   -0.0448
            2   N4y N     3.4759    1.0690
            3   O2x O     2.4690    0.3931
            4   C1x C     2.8483   -0.7621
            5   C8y C     2.8276    1.4552
            6   C8x C     4.1379    1.4552
            7   C1y C     1.8690   -0.0448
            8   C1y C     2.0966   -0.7621
            9   N4x N     2.8276    2.2138
            10  O5x O     2.1759    1.0828
            11  C8y C     4.1379    2.2138
            12  C1b C     1.1552    0.1897
            13  O1a O     1.6517   -1.3655
            14  C8y C     3.4793    2.5897
            15  C1a C     4.7862    2.5897
            16  O2b O     0.5966   -0.3103
            17  O5x O     3.4759    3.3379
            18  P1b P    -0.1552   -0.3069
            19  O2c O    -0.9034   -0.3069
            20  O1c O    -0.1552    0.4414
            21  O3b O    -0.1552   -1.0586
            22  P1b P    -1.6552   -0.3069
            23  O2b O    -2.4035   -0.3103
            24  O1c O    -1.6552    0.4414
            25  O3b O    -1.6552   -1.0586
            26  C1y C    -3.0552   -0.6828
            27  C1y C    -3.0552   -1.4345
            28  O2x O    -3.7103   -0.3103
            29  C1y C    -3.7103   -1.8103
            30  O1a O    -2.4035   -1.8103
            31  C1y C    -4.3586   -0.6828
            32  C1y C    -4.3586   -1.4345
            33  O1a O    -3.7103   -2.5586
            34  C1a C    -5.0000   -0.3103
            35  N1a N    -5.0000   -1.8103
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1 #Up
            35    7   8 1
            36   11  14 1
            37   31  32 1


entry: C04347
name: --- - (+)-2,3-Dienoyl fatty acyl thioesters
formula: C4H3OSR
kcf:
ATOM        7
            1   C5a C     0.2655   -0.0655
            2   C2b C    -0.4207   -0.4586
            3   S2a S     0.9517   -0.4586
            4   O5a O     0.2655    0.7310
            5   C0  C    -1.1069   -0.0655
            6   R   R     1.8379   -0.0172
            7   C2a C    -1.7931    0.3345
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     5   7 2


entry: C04348
formula: C25H40N7O20P3S
name:
--- 
- (3S)-3-Carboxy-3-hydroxypropanoyl-CoA
- (3S)-3-Carboxy-3-hydroxypropionyl-CoA
- L-Malyl-CoA
- Malyl-CoA

kcf:
ATOM        56
            1   N4y N     0.3690    2.7103
            2   C1y C     0.0690    1.4586
            3   C8y C    -0.8931    2.7103
            4   C8x C     0.3690    3.4414
            5   C1y C    -0.1517    0.7793
            6   O2x O    -0.5276    1.8897
            7   C8y C    -0.8931    3.4414
            8   N5x N    -1.5276    2.3414
            9   N5x N    -0.2621    3.8069
            10  C1y C    -0.8862    0.7793
            11  O1a O     0.2759    0.1966
            12  C1y C    -1.1172    1.4690
            13  C8y C    -1.5276    3.8034
            14  C8x C    -2.1517    2.7103
            15  O2b O    -1.2586    0.2621
            16  C1b C    -1.7931    1.6793
            17  N5x N    -2.1517    3.4414
            18  N1a N    -1.5310    4.5241
            19  P1b P    -2.0241    0.2655
            20  O2b O    -2.8310    1.1966
            21  O1c O    -1.9690    0.9517
            22  O1c O    -2.7138    0.2724
            23  O3b O    -2.0310   -0.4586
            24  P1b P    -3.9310    1.2000
            25  O2c O    -3.9310   -0.3276
            26  O1c O    -3.9276    1.9310
            27  O3b O    -4.6241    1.1966
            28  P1b P    -3.9276   -1.8000
            29  O2b O    -3.1759   -1.7828
            30  O1c O    -3.9414   -2.6552
            31  O3b O    -4.6517   -1.7862
            32  C1b C    -2.5517   -1.4241
            33  C1d C    -1.9276   -1.7862
            34  C1c C    -1.1276   -1.4000
            35  C1a C    -1.9172   -2.3966
            36  C1a C    -1.9138   -1.0103
            37  C5a C    -0.5000   -1.7621
            38  O1a O    -1.1276   -0.6793
            39  N1b N     0.1241   -1.4000
            40  O5a O    -0.5000   -2.4828
            41  C1b C     0.7483   -1.7621
            42  C1b C     1.3724   -1.4000
            43  C5a C     2.0000   -1.7621
            44  N1b N     2.6241   -1.4000
            45  O5a O     2.0000   -2.4828
            46  C1b C     3.2483   -1.7621
            47  C1b C     3.8759   -1.4000
            48  S2a S     4.5000   -1.7586
            49  C5a C     5.1241   -1.4034
            50  C1b C     5.7483   -1.7655
            51  O5a O     5.1241   -0.6828
            52  C1c C     6.3724   -1.4034
            53  C6a C     7.0000   -1.7655
            54  O1a O     6.3724   -0.6828
            55  O6a O     6.9965   -2.4862
            56  O6a O     7.6241   -1.4000
BOND        58
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1 #Down
            54   53  55 1
            55   53  56 2
            56    7   9 1
            57   10  12 1
            58   14  17 1


entry: C04349
formula: C6H8O6
name:
--- 
- (4S)-4,6-Dihydroxy-2,5-dioxohexanoate
- 3-Deoxy-D-glycero-2,5-hexodiulosonate
- 2,5-Diketo-3-deoxy-D-gluconate

kcf:
ATOM        12
            1   C1c C    17.3956  -17.5675
            2   C1b C    18.6054  -16.8725
            3   C5a C    16.1790  -16.8725
            4   O1a O    17.3956  -18.9705
            5   C5a C    19.8154  -17.5675
            6   C1b C    14.9692  -17.5675
            7   O5a O    16.1790  -15.4695
            8   C6a C    21.0318  -16.8725
            9   O5a O    19.8154  -18.9705
            10  O1a O    13.7526  -16.8725
            11  O6a O    22.2418  -17.5741
            12  O6a O    21.0254  -15.4695
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 2


entry: C04350
name: --- - (E)-4-Hydroxyphenylacetaldehyde-oxime
formula: C8H9NO2
kcf:
ATOM        11
            1   C8y C    17.3342  -17.2326
            2   C8x C    16.1371  -17.9267
            3   C8x C    18.5504  -17.9267
            4   C1b C    17.3342  -15.8510
            5   C8x C    16.1371  -19.3275
            6   C8x C    18.5504  -19.3275
            7   C2b C    18.5314  -15.1504
            8   C8y C    17.3342  -20.0344
            9   N2b N    18.5249  -13.7688
            10  O1a O    17.3342  -21.4162
            11  O1b O    19.7985  -13.0047
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11    6   8 1


entry: C04351
name: --- - (R)-2-Methylimino-1-phenylpropan-1-ol
formula: C10H13NO
kcf:
ATOM        12
            1   C8x C    14.3474  -17.2480
            2   C8x C    14.3474  -18.6501
            3   C8x C    15.5646  -19.3512
            4   C8x C    16.7747  -18.6501
            5   C8y C    16.7747  -17.2480
            6   C8x C    15.5646  -16.5469
            7   C1c C    17.9802  -16.5469
            8   C2c C    19.1912  -17.2408
            9   N2b N    20.4021  -16.5398
            10  C1a C    21.6130  -17.2337
            11  O1a O    17.9758  -15.1448
            12  C1a C    19.1942  -18.7830
BOND        12
            1     6   1 1
            2     5   7 1
            3     1   2 2
            4     7   8 1
            5     2   3 1
            6     8   9 2
            7     3   4 2
            8     9  10 1
            9     4   5 1
            10    7  11 1 #Up
            11    5   6 2
            12    8  12 1


entry: C04352
name: --- - (R)-4'-Phosphopantothenoyl-L-cysteine - N-[(R)-4'-Phosphopantothenoyl]-L-cysteine
formula: C12H23N2O9PS
kcf:
ATOM        25
            1   C1c C    16.6321  -15.2679
            2   C1d C    15.4560  -15.9460
            3   C5a C    17.8017  -15.9460
            4   O1a O    16.6321  -13.9176
            5   C1b C    14.2863  -15.2679
            6   C1a C    15.7546  -17.3227
            7   C1a C    14.5227  -17.0707
            8   N1b N    19.2267  -15.1932
            9   O5a O    17.8017  -17.2962
            10  O2b O    13.0402  -15.8760
            11  C1b C    20.8941  -15.9025
            12  P1b P    11.6901  -15.8760
            13  C1b C    22.0703  -15.2242
            14  O1c O    10.3336  -15.8760
            15  O1c O    11.6901  -14.5196
            16  O3b O    11.6901  -17.2262
            17  C5a C    23.2399  -15.9025
            18  N1b N    23.2648  -17.4332
            19  O5a O    24.4097  -15.2181
            20  C1c C    23.2150  -18.8331
            21  C6a C    24.4905  -19.2811
            22  C1b C    22.1013  -19.5860
            23  O6a O    25.5920  -18.4971
            24  O6a O    24.4905  -20.6126
            25  S1a S    21.0372  -18.8020
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   17  18 1
            18   17  19 2
            19   20  18 1 #Down
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1


entry: C04353
name: --- - (Z)-4-Hydroxyphenylacetaldehyde-oxime
formula: C8H9NO2
kcf:
ATOM        11
            1   C8y C    18.0117  -17.3044
            2   C8x C    16.8314  -17.9888
            3   C8x C    19.2109  -17.9888
            4   C1b C    18.0117  -15.9421
            5   C8x C    16.8314  -19.3700
            6   C8x C    19.2109  -19.3700
            7   C2b C    19.1919  -15.2577
            8   C8y C    18.0117  -20.0669
            9   N2b N    19.1857  -13.8891
            10  O1a O    18.0117  -21.4356
            11  O1b O    17.7040  -13.1167
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11    6   8 1


entry: C04354
name: --- - 1,2-beta-D-Glucuronosyl-D-glucuronate
formula: C12H18O13
kcf:
ATOM        25
            1   C1y C    16.7763  -17.9586
            2   O2a O    17.9900  -17.2649
            3   O2x O    15.5561  -17.2586
            4   C1y C    16.7763  -19.3586
            5   C1y C    19.2037  -16.5650
            6   C1y C    14.3487  -17.9586
            7   C1y C    15.5561  -20.0585
            8   O1a O    17.9900  -20.0585
            9   C1y C    20.4239  -17.2649
            10  C1y C    19.2037  -15.1649
            11  C1y C    14.3487  -19.3586
            12  C6a C    13.1478  -17.2586
            13  O1a O    15.5561  -21.4521
            14  C1y C    21.6313  -16.5650
            15  O1a O    20.4239  -18.6585
            16  O2x O    20.4239  -14.4650
            17  O1a O    17.9900  -14.4650
            18  O1a O    13.1478  -20.0585
            19  O6a O    12.0818  -18.1640
            20  O6a O    13.1607  -15.7815
            21  C1y C    21.6313  -15.1649
            22  O1a O    22.8322  -17.2649
            23  C6a C    22.8322  -14.4650
            24  O6a O    23.8982  -15.3705
            25  O6a O    22.8259  -13.0971
BOND        26
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1 #Down
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Down
            18   12  19 1
            19   12  20 2
            20   14  21 1
            21   14  22 1 #Up
            22   21  23 1 #Down
            23   23  24 1
            24   23  25 2
            25    7  11 1
            26   16  21 1


entry: C04355
name: --- - 1-(3,4-Dimethylphenyl)ethane-1,2-diol
formula: C10H14O2
kcf:
ATOM        12
            1   C8y C    18.5952  -17.2177
            2   C8x C    17.3912  -17.9130
            3   C8x C    18.5952  -15.8204
            4   C1c C    19.8057  -17.9196
            5   C8y C    16.1743  -17.2242
            6   C8x C    17.3848  -15.1122
            7   C1b C    21.0225  -17.2177
            8   O1a O    19.8057  -19.3231
            9   C8y C    16.1743  -15.8204
            10  C1a C    14.9638  -17.9259
            11  O1a O    21.0225  -15.8204
            12  C1a C    14.9575  -15.1251
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12    6   9 1


entry: C04359
name: --- - 1-Deoxy-D-altro-heptulose 7-phosphate
formula: C7H15O9P
kcf:
ATOM        17
            1   P1b P     0.8448   -1.8931
            2   O2b O     0.1000   -1.8931
            3   O1c O     0.8448   -1.1448
            4   O1c O     1.5966   -1.8931
            5   O3b O     0.8448   -2.6448
            6   C1b C    -0.5483   -1.5172
            7   C1c C    -0.5483   -0.7069
            8   C1c C    -0.5379    0.0448
            9   O1a O     0.2000   -0.7069
            10  C1c C    -0.5379    0.7931
            11  O1a O     0.2138    0.0448
            12  C1c C    -0.5379    1.5448
            13  O1a O     0.2138    0.7931
            14  C5a C    -0.5379    2.2931
            15  O1a O    -1.2862    1.5448
            16  C1a C    -0.5379    3.0448
            17  O5a O     0.2138    2.2931
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2


entry: C04360
name: --- - 1-O,2-O,6-O-Trigalloyl-beta-D-glucose
formula: C27H24O18
kcf:
ATOM        45
            1   C1y C     0.0414   -0.0793
            2   C1y C     0.0414   -0.8379
            3   O2x O    -0.6172    0.2966
            4   O7a O     0.6897    0.2966
            5   C1y C    -0.6172   -1.2207
            6   O7a O     0.6931   -1.2138
            7   C1y C    -1.2655   -0.0793
            8   C7a C     1.0724    0.9448
            9   C1y C    -1.2655   -0.8379
            10  O1a O    -0.6207   -1.9724
            11  C7a C     1.3448   -1.5828
            12  C1b C    -1.9172    0.2966
            13  C8y C     1.8207    0.9345
            14  O7a O     0.7069    1.6000
            15  O1a O    -1.9172   -1.2103
            16  C8y C     1.3448   -2.3345
            17  O7a O     1.9931   -1.2103
            18  O7a O    -1.9138    1.0414
            19  C8x C     2.1862    0.2793
            20  C8x C     2.2069    1.5862
            21  C8x C     0.6966   -2.7103
            22  C8x C     2.0035   -2.7103
            23  C7a C    -1.9138    1.7931
            24  C8y C     2.9448    0.2655
            25  C8y C     2.9655    1.5724
            26  C8y C     0.6966   -3.4690
            27  C8y C     2.0035   -3.4690
            28  C8y C    -2.5655    2.1655
            29  O7a O    -1.2655    2.1724
            30  C8y C     3.3379    0.9103
            31  O1a O     3.3069   -0.3897
            32  O1a O     3.3483    2.2172
            33  C8y C     1.3448   -3.8517
            34  O1a O     0.0448   -3.8379
            35  O1a O     2.6552   -3.8414
            36  C8x C    -2.5655    2.9138
            37  C8x C    -3.2172    1.7828
            38  O1a O     4.0862    0.8966
            39  O1a O     1.3448   -4.6000
            40  C8y C    -3.2241    3.2931
            41  C8y C    -3.8759    2.1586
            42  C8y C    -3.8793    2.9207
            43  O1a O    -3.2207    4.0414
            44  O1a O    -4.5241    1.7828
            45  O1a O    -4.5276    3.2966
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 2
            19   13  20 1
            20   16  21 2
            21   16  22 1
            22   18  23 1
            23   19  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 2
            27   23  28 1
            28   23  29 2
            29   24  30 2
            30   24  31 1
            31   25  32 1
            32   26  33 2
            33   26  34 1
            34   27  35 1
            35   28  36 2
            36   28  37 1
            37   30  38 1
            38   33  39 1
            39   36  40 1
            40   37  41 2
            41   40  42 2
            42   40  43 1
            43   41  44 1
            44   42  45 1
            45    7   9 1
            46   25  30 1
            47   27  33 1
            48   41  42 1


entry: C04361
name: --- - 1-O-Alkyl-2-acetyl-3-acyl-sn-glycerol - 2-Acetyl-1-O-alkyl-3-acyl-sn-glycerol
formula: C6H8O5R2
kcf:
ATOM        13
            1   C1c C    -0.5517    0.4345
            2   C1b C    -0.5517   -0.3793
            3   O7a O     0.1552    0.8414
            4   C1b C    -1.2552    0.8414
            5   O7a O     0.1552   -0.7897
            6   C7a C     0.8621    0.4345
            7   O2a O    -1.2552    1.6552
            8   C7a C     0.1552   -1.6069
            9   C1a C     0.8621   -0.3793
            10  O7a O     1.5655    0.8448
            11  R   R    -0.4483    2.1276
            12  O7a O     0.8655   -2.0138
            13  R   R    -0.5552   -2.0138
BOND        12
            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 2
            12    8  13 1


entry: C04365
name: --- - 3'-Hydroxy-terminated oligonucleotide
formula: C10H17O8PR2(C5H8O5PR)n
kcf:
ATOM        33
            1   C1y C     0.0448    0.4759
            2   C1y C     0.2759   -0.2379
            3   O2x O     0.6483    0.9069
            4   C1b C    -0.6621    0.7103
            5   C1x C     1.0276   -0.2379
            6   O2b O    -0.1690   -0.8448
            7   C1y C     1.2586    0.4759
            8   O2b O    -1.8448    1.4448
            9   P1b P    -0.1690   -1.5897
            10  R   R     1.9690    0.7103
            11  P1b P    -1.8448    2.1931
            12  O2b O    -0.1655   -2.3345
            13  O1c O    -0.9172   -1.5897
            14  O3b O     0.5759   -1.5897
            15  O2b O    -1.8448    2.9379
            16  O1c O    -2.5931    2.1931
            17  O3b O    -1.1000    2.1897
            18  C1b C     0.9310   -3.8828
            19  C1y C    -1.4034    3.5414
            20  C1y C     1.6379   -4.1172
            21  C1y C    -1.6310    4.2552
            22  C1x C    -0.6552    3.5414
            23  O2x O     2.2379   -3.6828
            24  C1y C     1.8655   -4.8310
            25  O2x O    -1.0310    4.6931
            26  C1b C    -2.3379    4.4931
            27  C1y C    -0.4207    4.2552
            28  C1y C     2.8483   -4.1172
            29  C1x C     2.6138   -4.8310
            30  O1a O     1.4241   -5.4345
            31  O1a O    -2.9000    3.9931
            32  R   R     0.2897    4.4931
            33  R   R     3.5586   -3.8828
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   19  15 1 #Down
            19   20  18 1 #Up
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1 #Up
            33    5   7 1
            34   25  27 1
            35   28  29 1


entry: C04366
name: --- - 3-(2-Carboxyethenyl)-cis,cis-muconate
formula: C9H8O6
kcf:
ATOM        15
            1   C2c C    17.9971  -18.2410
            2   C2b C    17.9971  -19.6406
            3   C2b C    16.7900  -17.5476
            4   C2b C    19.2042  -17.5413
            5   C2b C    16.7837  -20.3342
            6   C2b C    16.7708  -16.1158
            7   C6a C    20.4111  -18.2410
            8   C6a C    15.5766  -19.6406
            9   C6a C    18.0291  -15.4738
            10  O6a O    20.4111  -19.6406
            11  O6a O    21.6182  -17.5413
            12  O6a O    15.5829  -18.2410
            13  O6a O    14.3695  -20.3405
            14  O6a O    19.2234  -16.1929
            15  O6a O    18.0485  -14.0742
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 2


entry: C04367
name: --- - 3-(3,5-Diiodo-4-hydroxyphenyl)lactate
formula: C9H8I2O4
kcf:
ATOM        15
            1   C8y C    17.4091  -17.9699
            2   C8x C    17.4025  -16.5665
            3   C8x C    16.1987  -18.6652
            4   C1b C    18.6194  -18.6652
            5   C8y C    16.1987  -15.8584
            6   C8y C    14.9883  -17.9699
            7   C1c C    19.8296  -17.9699
            8   C8y C    14.9820  -16.5665
            9   X   I    16.1987  -14.4550
            10  X   I    13.7782  -18.6717
            11  C6a C    21.0465  -18.6652
            12  O1a O    19.8296  -16.5665
            13  O1a O    13.7716  -15.8713
            14  O6a O    21.0400  -20.0688
            15  O6a O    22.2567  -17.9636
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 2


entry: C04368
name: --- - 3-Amino-3-(4-hydroxyphenyl)propanoate - beta-Tyrosine
formula: C9H11NO3
kcf:
ATOM        13
            1   C8y C    16.7794  -16.1795
            2   C1c C    16.7794  -14.7751
            3   C8x C    15.5683  -16.8815
            4   C8x C    17.9841  -16.8752
            5   C1b C    17.9968  -14.0794
            6   N1a N    15.5683  -14.0794
            7   C8x C    15.5554  -18.2794
            8   C8x C    17.9646  -18.3117
            9   C6a C    19.2078  -14.7751
            10  C8y C    16.7794  -18.9816
            11  O6a O    19.2015  -16.2495
            12  O6a O    20.4189  -14.0731
            13  O1a O    16.7859  -20.3793
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13    8  10 2


entry: C04371
name: --- - 3-Mercapto-2-mercaptomethylpropanoate
formula: C4H8O2S2
kcf:
ATOM        8
            1   C1c C    18.0375  -17.2200
            2   C6a C    19.2474  -17.9215
            3   C1b C    16.8277  -17.9215
            4   C1b C    18.0375  -15.8171
            5   O6a O    19.2474  -19.3879
            6   O6a O    20.4637  -17.2200
            7   S1a S    15.6113  -17.2200
            8   S1a S    19.2474  -15.1221
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1


entry: C04372
name: --- - 3-O-L-Alanyl-1-O-phosphatidylglycerol
formula: C10H19NO10PR
kcf:
ATOM        23
            1   P1b P    -0.6483    1.1379
            2   O2b O    -0.6517    0.3897
            3   O2b O    -0.6517    1.8897
            4   O1c O    -1.3966    1.1345
            5   O3b O     0.1000    1.1379
            6   C1b C    -0.6517   -0.3586
            7   C1b C    -1.3035    2.2621
            8   C1c C    -0.0034   -0.7310
            9   C1c C    -1.3276    3.0103
            10  O7a O     0.6448   -0.3586
            11  C1b C    -0.0034   -1.4828
            12  C1b C    -1.9862    3.3655
            13  O1a O    -0.6897    3.4069
            14  C7a C     1.2966   -0.7310
            15  O7a O     0.6414   -1.8552
            16  O1a O    -2.0103    4.1172
            17  O7a O     1.9448   -0.3552
            18  R   R     1.2931   -1.4828
            19  C7a C     0.6414   -2.6034
            20  C1c C     1.3621   -2.8483
            21  O7a O     0.0310   -3.0379
            22  C1a C     1.9931   -2.4241
            23  N1a N     1.3690   -3.5862
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 1 #Down


entry: C04373
formula: C19H30O2
name:
--- 
- 3alpha-Hydroxy-5beta-androstan-17-one
- Etiocholan-3alpha-ol-17-one
- 3alpha-Hydroxyetiocholan-17-one

kcf:
ATOM        21
            1   C1y C    19.3698  -17.9904
            2   C1y C    18.1472  -17.2738
            3   C1y C    20.6332  -17.2975
            4   C1x C    19.4228  -19.4474
            5   C1z C    16.9178  -17.9802
            6   C1x C    18.1573  -15.8440
            7   C1z C    20.6705  -15.8678
            8   C1x C    22.0087  -17.7560
            9   C1x C    18.1968  -20.1401
            10  C1y C    16.9606  -19.3998
            11  C1x C    15.6646  -17.2568
            12  C1a C    16.9279  -16.5368
            13  C1x C    19.4105  -15.1376
            14  C5x C    22.0290  -15.4229
            15  C1a C    20.6766  -14.4244
            16  C1x C    22.8577  -16.5945
            17  C1x C    15.6306  -20.1197
            18  C1x C    14.4080  -17.9598
            19  O5x O    22.5045  -14.0576
            20  C1y C    14.4080  -19.4134
            21  O1a O    13.1446  -20.1129
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 2
            19   17  20 1
            20   20  21 1 #Down
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C04376
formula: C8H15N2O9P
name:
--- 
- 5'-Phosphoribosyl-N-formylglycinamide
- N-Formyl-GAR
- N-Formylglycinamide ribonucleotide
- N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide

kcf:
ATOM        20
            1   C1y C     0.3897   -0.5034
            2   O2x O    -0.0966   -0.1517
            3   C1y C     0.2034   -1.0759
            4   N1b N     0.9034   -0.1966
            5   C1y C    -0.5828   -0.5034
            6   C1y C    -0.3966   -1.0759
            7   O1a O     0.4931   -1.5931
            8   C5a C     1.0517    0.3828
            9   C1b C    -1.1069   -0.2000
            10  O1a O    -0.7069   -1.5931
            11  C1b C     1.6310    0.5345
            12  O5a O     0.6276    0.8069
            13  O2b O    -1.2655    0.3828
            14  N1b N     1.7828    1.1138
            15  P1b P    -1.8655    0.3862
            16  C4a C     2.3621    1.2724
            17  O1c O    -2.4655    0.3897
            18  O1c O    -1.8690    0.9862
            19  O3b O    -1.8690   -0.2138
            20  O4a O     2.7828    0.8517
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 2
            20    5   6 1


entry: C04377
name: --- - 5,10-Methylenetetrahydromethanopterin - N5,N10-Methylenetetrahydromethanopterin
formula: C31H45N6O16P
kcf:
ATOM        54
            1   N1y N     3.6542   -6.5625
            2   C8y C     4.3600   -6.1457
            3   C8x C     4.3600   -5.3163
            4   C8x C     5.0643   -6.5583
            5   C8x C     5.0643   -4.9112
            6   C8x C     5.7762   -6.1457
            7   C8y C     5.7762   -5.3163
            8   C1b C     6.4812   -4.9112
            9   C1c C     7.1939   -5.3128
            10  C1c C     7.8948   -4.9036
            11  O1a O     7.1939   -6.1271
            12  C1c C     8.6032   -5.3128
            13  O1a O     7.8948   -4.0894
            14  C1b C     9.3082   -4.9001
            15  O1a O     8.6032   -6.1236
            16  O2a O    10.0125   -5.3052
            17  C1y C    10.7867   -5.0495
            18  O2x O    11.4475   -5.5277
            19  C1y C    11.0424   -4.2753
            20  C1y C    12.1055   -5.0570
            21  C1y C    11.8566   -4.2753
            22  O1a O    10.5642   -3.6146
            23  C1b C    12.8797   -5.3128
            24  O1a O    12.3426   -3.6180
            25  O2b O    13.0400   -6.1125
            26  P1b P    13.8542   -6.1125
            27  O2b O    14.6726   -6.1125
            28  O1c O    13.8508   -5.2941
            29  O3b O    13.8508   -6.9233
            30  C1c C    15.4467   -6.3682
            31  C1b C    15.6071   -7.1680
            32  C6a C    16.0530   -5.8277
            33  C1b C    15.0051   -7.7085
            34  O6a O    16.8271   -6.0870
            35  O6a O    15.8926   -5.0315
            36  C6a C    15.1655   -8.5082
            37  O6a O    14.5558   -9.0487
            38  O6a O    15.9437   -8.7598
            39  C8y C     1.5293   -8.6241
            40  C8y C     1.5293   -7.7988
            41  N1x N     2.2447   -9.0326
            42  N5x N     0.8098   -9.0402
            43  N1y N     2.2413   -7.3786
            44  C8y C     0.8098   -7.3897
            45  C1y C     2.9684   -8.6276
            46  C8y C     0.1089   -8.6241
            47  C1y C     2.9608   -7.7913
            48  C1x C     2.2378   -6.5602
            49  N4x N     0.1089   -7.7988
            50  O5x O     0.8098   -6.5712
            51  C1a C     3.6727   -9.0292
            52  N1a N    -0.5879   -9.0258
            53  C1y C     3.6616   -7.3820
            54  C1a C     4.3746   -7.7856
BOND        58
            1    17  18 1
            2    17  19 1
            3    18  20 1
            4    19  21 1
            5    19  22 1 #Down
            6    20  23 1 #Up
            7    21  24 1 #Down
            8    23  25 1
            9    25  26 1
            10   26  27 1
            11   26  28 1
            12   26  29 2
            13   27  30 1
            14   30  31 1
            15   30  32 1 #Down
            16   31  33 1
            17   32  34 1
            18   32  35 2
            19   33  36 1
            20   36  37 1
            21   36  38 2
            22    6   7 2
            23   20  21 1
            24    1   2 1
            25    2   3 1
            26    2   4 2
            27    3   5 2
            28    4   6 1
            29    5   7 1
            30    7   8 1
            31    8   9 1
            32    9  10 1
            33    9  11 1 #Up
            34   10  12 1
            35   10  13 1 #Down
            36   12  14 1
            37   12  15 1 #Up
            38   39  40 2
            39   39  41 1
            40   39  42 1
            41   40  43 1
            42   40  44 1
            43   41  45 1
            44   42  46 2
            45   43  47 1
            46   43  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1 #Down
            50   46  52 1
            51   47  53 1
            52   45  47 1
            53   46  49 1
            54   14  16 1
            55   53   1 1
            56   48   1 1
            57   17  16 1 #Down
            58   53  54 1 #Down


entry: C04378
name: --- - 7-alpha-D-Ribosyladenine 5'-phosphate
formula: C10H14N5O7P
kcf:
ATOM        23
            1   C8y C    20.0181  -15.1530
            2   N4y N    21.2997  -15.5638
            3   C8y C    20.0181  -13.8040
            4   C8y C    18.8530  -15.8336
            5   C1y C    20.4607  -18.8619
            6   C8x C    22.0847  -14.4846
            7   N5x N    21.3058  -13.3930
            8   N5x N    18.8530  -13.1416
            9   N5x N    17.6940  -15.1530
            10  N1a N    18.8469  -16.9486
            11  O2x O    19.3692  -18.0893
            12  C1y C    20.0437  -20.1436
            13  C8x C    17.6940  -13.8040
            14  C1y C    18.3022  -18.8619
            15  C1y C    18.7069  -20.1436
            16  O1a O    20.8286  -21.2166
            17  C1b C    17.0328  -18.4449
            18  O1a O    17.9159  -21.2166
            19  O2b O    16.7630  -17.1450
            20  P1b P    15.4200  -17.1388
            21  O1c O    14.0893  -17.1388
            22  O1c O    15.4200  -15.8080
            23  O3b O    15.4140  -18.4755
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    8  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 1 #Down
            16   14  17 1 #Up
            17   15  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    6   7 2
            24    9  13 1
            25   14  15 1


entry: C04379
name: --- - 9,11alpha-Epoxypregn-4-ene-3,20-dione
formula: C21H28O3
kcf:
ATOM        24
            1   C1z C    17.8930  -17.8899
            2   C1y C    17.9177  -16.5486
            3   C1y C    19.0808  -18.5668
            4   C1z C    16.7241  -18.5791
            5   O2x O    16.8187  -17.2008
            6   C1x C    19.0685  -15.8286
            7   C1y C    20.3321  -17.8776
            8   C1x C    19.0931  -19.9267
            9   C2y C    16.7241  -19.9328
            10  C1x C    15.5487  -17.9085
            11  C1a C    15.7826  -17.1885
            12  C1z C    20.2683  -16.5054
            13  C1x C    22.6373  -17.8839
            14  C1x C    17.9054  -20.6098
            15  C2x C    15.5487  -20.6159
            16  C1x C    14.3920  -18.5791
            17  C1y C    21.4619  -15.8225
            18  C1a C    20.1206  -15.0472
            19  C1x C    22.6434  -16.5177
            20  C5x C    14.3920  -19.9328
            21  C5a C    21.4619  -14.4811
            22  O5x O    13.2289  -20.5973
            23  C1a C    20.3052  -13.8104
            24  O5a O    22.6250  -13.8227
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   17  21 1 #Up
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24    2   5 1 #Down
            25    7  12 1
            26    9  14 1
            27   16  20 1
            28   17  19 1


entry: C04380
name: --- - Adenosine 5'-(gamma-thio)triphosphate
formula: C10H16N5O12P3S
kcf:
ATOM        31
            1   N4y N    24.3146  -16.8898
            2   C8y C    23.0097  -16.4716
            3   C1y C    23.6092  -18.9439
            4   C8x C    25.1138  -15.7973
            5   C8y C    23.0097  -15.0981
            6   N5x N    21.8236  -17.1708
            7   O2x O    22.4854  -18.1322
            8   C1y C    23.1971  -20.2237
            9   N5x N    24.3209  -14.6797
            10  C8y C    21.8236  -14.4238
            11  C8x C    20.6435  -16.4716
            12  C1y C    21.3866  -18.9252
            13  C1y C    21.8173  -20.2237
            14  O1a O    24.0024  -21.2464
            15  N5x N    20.6435  -15.0981
            16  N1a N    21.8173  -13.0627
            17  C1b C    20.0317  -17.7701
            18  O1a O    21.0369  -21.2589
            19  O2b O    19.0640  -18.7317
            20  P1b P    17.7030  -18.7317
            21  O2c O    16.3482  -18.7317
            22  O1c O    17.6967  -20.0865
            23  O3b O    17.7030  -17.3707
            24  P1b P    14.9872  -18.7317
            25  O2c O    13.6323  -18.7317
            26  O1c O    14.9808  -20.0865
            27  O3b O    14.9872  -17.3707
            28  P1a P    12.2713  -18.7317
            29  O1c O    10.9228  -18.7317
            30  O1c O    12.2650  -20.0865
            31  S0  S    12.2713  -17.3707
BOND        33
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    5   9 1
            32   11  15 1
            33   12  13 1


entry: C04381
name: --- - DNA 4,6-diamino-5-formamidopyrimidine
formula: C15H25N5O9PR(C5H8O5PR)n
kcf:
ATOM        43
            1   N4y N     2.8931   -2.3621
            2   C1y C     2.2586   -3.8276
            3   C8y C     2.2345   -1.9862
            4   C8x C     3.5379   -1.9862
            5   O2x O     1.6517   -3.3931
            6   C1x C     2.0276   -4.5414
            7   C8y C     2.2345   -1.2276
            8   N1a N     1.5897   -2.3621
            9   N5x N     3.5379   -1.2276
            10  C1y C     1.0483   -3.8276
            11  C1y C     1.2759   -4.5414
            12  C8y C     2.8897   -0.8483
            13  N1b N     1.6103   -0.6207
            14  C1b C     0.3379   -3.5931
            15  O1a O     0.8379   -5.1483
            16  N1a N     2.8931   -0.1000
            17  C4a C     0.9655   -0.9931
            18  O2b O    -0.7483   -2.0172
            19  O4a O     0.3172   -0.6207
            20  P1b P    -0.7552   -1.3035
            21  O2b O    -0.7517   -0.5552
            22  O1c O    -1.5035   -1.3000
            23  O3b O    -0.0069   -1.3035
            24  C1y C    -0.3138    0.0483
            25  C1y C    -0.5379    0.7621
            26  C1x C     0.4379    0.0483
            27  O2x O     0.0621    1.2000
            28  C1b C    -1.2483    0.9966
            29  C1y C     0.6690    0.7621
            30  O2b O    -2.4276    1.7345
            31  R   R     1.3793    0.9966
            32  P1b P    -2.4345    2.4793
            33  O2b O    -2.4276    3.2276
            34  O1c O    -3.1793    2.4793
            35  O3b O    -1.6862    2.4793
            36  C1y C    -1.9897    3.8276
            37  C1y C    -2.2172    4.5414
            38  C1x C    -1.2379    3.8276
            39  O2x O    -1.6172    4.9793
            40  C1b C    -2.9276    4.7759
            41  C1y C    -1.0069    4.5414
            42  O1a O    -3.4828    4.2793
            43  R   R    -0.2966    4.7759
BOND        46
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13   10  14 1 #Up
            14   11  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   17  19 2
            19   18  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   24  21 1 #Down
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1 #Up
            28   26  29 1
            29   28  30 1
            30   29  31 1 #Up
            31   30  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35   36  33 1 #Down
            36   36  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Up
            40   38  41 1
            41   40  42 1
            42   41  43 1 #Up
            43    9  12 2
            44   10  11 1
            45   27  29 1
            46   39  41 1


entry: C04382
name: --- - Dihydrostreptomycin 3'alpha-phosphate
formula: C21H42N7O15P
kcf:
ATOM        44
            1   C1y C    28.0720  -20.9064
            2   C1y C    28.4803  -19.6572
            3   C1z C    26.7624  -20.9064
            4   O2a O    29.7476  -22.0058
            5   O2a O    30.0120  -18.2997
            6   O2x O    27.4113  -18.8944
            7   C1y C    26.3662  -19.6572
            8   C1b C    25.4593  -21.6333
            9   C1y C    28.6665  -24.0778
            10  C1y C    29.9819  -16.6779
            11  C1a C    25.1228  -19.2487
            12  O2b O    24.3359  -20.9665
            13  C1y C    28.6665  -25.3991
            14  O2x O    27.5192  -23.4233
            15  C1y C    28.8526  -16.0113
            16  C1y C    31.1291  -16.0113
            17  C1y C    27.5192  -26.0659
            18  C1y C    26.3901  -24.0778
            19  C1y C    28.8526  -14.6899
            20  N1b N    27.0269  -16.8280
            21  C1y C    31.1291  -14.6899
            22  O1a O    32.2583  -16.6600
            23  C1y C    26.3901  -25.3991
            24  O1a O    27.5192  -27.3753
            25  C1b C    25.2610  -23.4233
            26  C1y C    29.9819  -14.0351
            27  O1a O    27.9384  -13.9589
            28  C2c C    25.8976  -16.1734
            29  O1a O    32.2583  -14.0292
            30  O1a O    25.2548  -26.0480
            31  O1a O    24.1257  -24.0778
            32  N1b N    29.9759  -12.7258
            33  N1a N    24.7625  -16.8220
            34  N2a N    25.9036  -14.8642
            35  C2c C    28.8468  -12.0771
            36  N2a N    28.8407  -10.7738
            37  N1a N    27.7175  -12.7318
            38  N1b N    29.8708  -26.0922
            39  C1a C    31.0774  -25.3930
            40  P1b P    22.9359  -20.9665
            41  O3b O    22.9359  -19.5664
            42  O1c O    21.5359  -20.9665
            43  O1c O    22.9359  -22.3665
            44  O1a O    26.7624  -22.3064
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9    10   5 1 #Down
            10    7  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 1
            28   21  29 1 #Down
            29   23  30 1 #Up
            30   25  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 2
            34   32  35 1
            35   35  36 2
            36   35  37 1
            37    6   7 1
            38   18  23 1
            39   21  26 1
            40   13  38 1 #Up
            41   38  39 1
            42   12  40 1
            43   40  41 2
            44   40  42 1
            45   40  43 1
            46    3  44 1


entry: C04384
name: --- - Heparan sulfate alpha-D-glucosaminide
formula: C6H12NO5(C12H19NO19S3)n
kcf:
ATOM        48
            1   C1y C    -0.0034    0.0345
            2   C1y C    -0.0034   -0.7759
            3   O2a O     0.7828    0.8069
            4   O2x O    -0.7172    0.4379
            5   C1y C    -0.7172   -1.1828
            6   O2a O     0.6448   -1.2586
            7   C1y C     1.6621    1.2931
            8   C1y C    -1.4000    0.0345
            9   C1y C    -1.4000   -0.7759
            10  O1a O    -0.7276   -2.0793
            11  S4a S     1.4621   -1.2586
            12  C1y C     1.6621    2.1000
            13  C1y C     2.3517    0.8793
            14  C6a C    -2.1034    0.4379
            15  O2a O    -2.5793   -1.6621
            16  O1d O     1.4828   -2.1103
            17  O3c O     2.2414   -1.2517
            18  O3c O     1.4379   -0.4172
            19  O2x O     2.3517    2.5069
            20  C1b C     0.9586    2.5035
            21  C1y C     3.0586    1.2931
            22  O1a O     2.3621    0.1276
            23  O6a O    -2.8103    0.0310
            24  O6a O    -2.1069    1.2517
            25  C1y C    -3.2862   -2.0690
            26  C1y C     3.0586    2.1000
            27  O2a O     0.1448    2.5035
            28  N1b N     3.7655    0.8793
            29  O2x O    -3.9931   -1.6621
            30  C1y C    -3.2862   -2.8828
            31  O1a O     4.1448    2.5069
            32  S4a S    -0.6690    2.5035
            33  S4a S     4.6621    0.8793
            34  C1y C    -4.6931   -2.0690
            35  C1y C    -3.9931   -3.2862
            36  N1a N    -2.6172   -3.4448
            37  Z   *     5.9897    3.3448
            38  O1d O    -0.6586    1.8621
            39  O3c O    -0.6690    3.3207
            40  O3c O    -1.4759    2.5035
            41  O1d O     4.6586    0.0655
            42  O3c O     5.4724    0.8793
            43  O3c O     4.6586    1.6897
            44  C1y C    -4.6931   -2.8828
            45  C1b C    -5.3931   -1.6621
            46  O1a O    -4.0138   -4.0586
            47  O1a O    -5.3931   -3.2862
            48  O1a O    -6.0138   -2.1862
BOND        50
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14    9  15 1
            15   11  16 1
            16   11  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1
            23   14  24 2
            24   25  15 1 #Down
            25   19  26 1
            26   20  27 1
            27   21  28 1 #Down
            28   25  29 1
            29   25  30 1
            30   26  31 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Down
            36   31  37 1
            37   32  38 1
            38   32  39 2
            39   32  40 2
            40   33  41 1
            41   33  42 2
            42   33  43 2
            43   34  44 1
            44   34  45 1 #Up
            45   35  46 1 #Up
            46   44  47 1 #Down
            47   45  48 1
            48    8   9 1
            49   21  26 1
            50   35  44 1


entry: C04385
name: --- - Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)
formula: C24H22O11
comment: generic compound
kcf:
ATOM        35
            1   C8y C    30.8015  -19.0715
            2   C8y C    30.8015  -20.4665
            3   C8y C    32.0877  -18.3742
            4   O2x O    29.5986  -18.3742
            5   C8y C    29.5986  -21.1576
            6   O2a O    31.9981  -21.1576
            7   C8x C    32.0877  -16.9857
            8   C8x C    33.2907  -19.0715
            9   C8y C    28.3893  -19.0715
            10  C8y C    28.3893  -20.4665
            11  O5x O    29.5923  -22.5525
            12  C1y C    33.4825  -22.1685
            13  C8x C    33.2907  -16.2881
            14  C8x C    34.5000  -18.3742
            15  C8x C    27.1863  -18.3742
            16  C8x C    27.1863  -21.1576
            17  O2x O    34.6855  -21.4710
            18  C1y C    33.4825  -23.5571
            19  C8x C    34.5000  -16.9857
            20  C8x C    26.0345  -19.0525
            21  C8x C    26.0470  -20.4665
            22  C1y C    35.8886  -22.1685
            23  C1y C    34.6855  -24.2544
            24  O1a O    32.2733  -24.2544
            25  C1y C    35.8886  -23.5571
            26  C1b C    37.0978  -21.4710
            27  O1a O    34.6855  -25.6430
            28  O1a O    37.0978  -24.2544
            29  O7a O    38.3198  -22.1771
            30  C7a C    39.5045  -21.4936
            31  C1b C    40.6967  -22.1825
            32  O7a O    39.5050  -20.0902
            33  C6a C    41.8861  -21.4963
            34  O6a O    43.0759  -22.1839
            35  O6a O    41.8867  -20.0903
BOND        38
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11   12   6 1 #Down
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1 #Down
            27   25  28 1 #Up
            28    9  10 2
            29   14  19 1
            30   20  21 1
            31   23  25 1
            32   26  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 2
            36   31  33 1
            37   33  34 1
            38   33  35 2


entry: C04390
formula: C9H16N2O5
name:
--- 
- N6-Acetyl-LL-2,6-diaminoheptanedioate
- N2-Acetyl-LL-2,6-diaminoheptanedioate
- N6-Acetyl-LL-2,6-diaminopimelate
- N2-Acetyl-LL-2,6-diaminopimelate
- N6-Acetyl-L-2,6-diaminoheptanedioate
- N6-Acetyl-L-2,6-diaminopimelate
- N-Acetyl-LL-2,6-diaminoheptanedioate

kcf:
ATOM        16
            1   C1c C     0.8897    0.0966
            2   C1b C     0.2448    0.4690
            3   N1b N     0.8862   -0.6517
            4   C6a C     1.5345    0.4724
            5   C1b C    -0.4000    0.0931
            6   C5a C     1.5310   -1.0276
            7   O6a O     2.1828    0.1034
            8   O6a O     1.5310    1.2241
            9   C1b C    -1.0483    0.4655
            10  C1a C     2.1793   -0.6517
            11  O5a O     1.5276   -1.7759
            12  C1c C    -1.6931    0.0897
            13  C6a C    -2.3379    0.4621
            14  N1a N    -1.6965   -0.6621
            15  O6a O    -2.9862    0.0862
            16  O6a O    -2.3448    1.2103
BOND        15
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12   12  13 1
            13   12  14 1 #Down
            14   13  15 1
            15   13  16 2


entry: C04391
name: --- - O-Phospho-microsomal-membrane protein
formula: C4H7N2O6PR2(C2H2NOR)n
kcf:
ATOM        20
            1   P1b P     4.1069    0.1034
            2   O7a O     3.3103    0.1034
            3   O1c O     4.9103    0.1034
            4   O1c O     4.1069    0.9069
            5   O3b O     4.1034   -0.6966
            6   C7a C     2.6138   -0.2966
            7   C1c C     1.9207    0.1069
            8   O7a O     2.6138   -1.1000
            9   N1b N     0.8310   -0.3759
            10  R   R     1.9241    0.9103
            11  C5a C    -0.5517    0.2241
            12  C1c C    -1.2483   -0.1759
            13  O5a O    -0.5552    1.0276
            14  N1b N    -1.9448    0.2241
            15  R   R    -1.2483   -0.9793
            16  C5a C    -3.3310   -0.1759
            17  C1c C    -4.0276    0.2241
            18  O5a O    -3.3310   -0.9793
            19  N1a N    -4.7172   -0.1759
            20  R   R    -4.0276    1.0276
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 1 #Up
            10    9  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1 #Down
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 1
            19   17  20 1 #Up


entry: C04392
name: --- - P1,P4-Bis(5'-xanthosyl) tetraphosphate - XppppX
formula: C20H26N8O23P4
kcf:
ATOM        55
            1   N4y N    -5.7241    0.6448
            2   C8y C    -5.0517    0.8586
            3   C1y C    -5.1310   -0.5310
            4   C8x C    -6.1379    1.2103
            5   C8y C    -5.0517    1.5655
            6   N4x N    -4.4379    0.5000
            7   O2x O    -4.5586   -0.1241
            8   C1y C    -4.9138   -1.2000
            9   N5x N    -5.7276    1.7828
            10  C8y C    -4.4379    1.9172
            11  C8y C    -3.8310    0.8586
            12  C1y C    -3.9966   -0.5310
            13  C1y C    -4.2103   -1.2000
            14  O1a O    -5.3276   -1.7655
            15  N4x N    -3.8310    1.5655
            16  O5x O    -4.4379    2.6172
            17  O5x O    -3.2241    0.5103
            18  C1b C    -3.3310   -0.3103
            19  O1a O    -3.7966   -1.7655
            20  O2b O    -2.8103   -0.7793
            21  P1b P    -2.1069   -0.7759
            22  O2c O    -1.4069   -0.7759
            23  O1c O    -2.1069   -0.0759
            24  O3b O    -2.1069   -1.4759
            25  P1b P    -0.7034   -0.7759
            26  O2c O     0.0000   -0.7793
            27  O1c O    -0.7000   -0.0759
            28  O3b O    -0.7034   -1.4759
            29  P1b P     0.7034   -0.7759
            30  O2c O     1.4034   -0.7793
            31  O1c O     0.7034   -0.0759
            32  O3b O     0.7000   -1.4759
            33  P1b P     2.1069   -0.7759
            34  O2b O     2.8103   -0.7793
            35  O1c O     2.1069   -0.0759
            36  O3b O     2.1069   -1.4759
            37  C1b C     3.3310   -0.3103
            38  C1y C     3.9966   -0.5310
            39  O2x O     4.5586   -0.1241
            40  C1y C     4.2103   -1.2000
            41  C1y C     5.1310   -0.5310
            42  C1y C     4.9138   -1.2000
            43  O1a O     3.7966   -1.7655
            44  N4y N     5.7241    0.6448
            45  O1a O     5.3276   -1.7655
            46  C8y C     5.0517    0.8586
            47  C8x C     6.1379    1.2103
            48  C8y C     5.0517    1.5655
            49  N4x N     4.4379    0.5000
            50  N5x N     5.7276    1.7828
            51  C8y C     4.4379    1.9172
            52  C8y C     3.8310    0.8586
            53  N4x N     3.8310    1.5655
            54  O5x O     4.4379    2.6172
            55  O5x O     3.2241    0.5103
BOND        60
            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 1
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 1
            15   10  16 2
            16   11  17 2
            17   12  18 1 #Down
            18   13  19 1 #Up
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36   34  37 1
            37   38  37 1 #Up
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 1
            42   40  43 1 #Down
            43   41  44 1 #Up
            44   42  45 1 #Down
            45   44  46 1
            46   44  47 1
            47   46  48 2
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   49  52 1
            52   51  53 1
            53   51  54 2
            54   52  55 2
            55    5   9 1
            56   11  15 1
            57   12  13 1
            58   41  42 1
            59   48  50 1
            60   52  53 1


entry: C04394
name: --- - Peptidoglycan(N-acetyl-D-glucosamine) - Peptideglycan(N-acetyl-D-glucosamine)
formula: C34H60N8O18
kcf:
ATOM        60
            1   C1y C    -1.3000    2.9207
            2   C1y C    -0.7276    2.5897
            3   O2a O    -1.8724    2.5966
            4   C1y C    -1.3000    3.5793
            5   C1y C    -0.1552    2.9207
            6   O2a O    -0.7310    1.6931
            7   C1y C    -2.4345    2.2621
            8   O2x O    -0.7276    3.9103
            9   C1b C    -1.8724    3.9103
            10  C1y C    -0.1552    3.5793
            11  N1b N     0.6000    2.4483
            12  C1c C    -0.1655    1.3655
            13  C1y C    -2.4345    1.6035
            14  O2x O    -3.0069    2.5897
            15  O1a O    -1.8759    4.5690
            16  O1a O     0.4069    3.9138
            17  C5a C     1.1655    2.7828
            18  C5a C    -0.1690    0.7034
            19  C1a C     0.4034    1.6965
            20  C1y C    -3.0069    1.2724
            21  N1b N    -1.8724    1.2724
            22  C1y C    -3.5759    2.2621
            23  C1a C     1.1621    3.4414
            24  O5a O     1.7345    2.4517
            25  N1b N     0.4000    0.3759
            26  O5a O    -0.7379    0.3793
            27  C1y C    -3.5759    1.6035
            28  O1a O    -3.0138    0.6138
            29  C5a C    -1.8724    0.3759
            30  C1b C    -4.1483    2.5897
            31  C1c C     0.3966   -0.2862
            32  O1a O    -4.1483    1.2759
            33  C1a C    -2.4414    0.0483
            34  O5a O    -1.3035    0.0448
            35  O1a O    -4.1517    3.2517
            36  C5a C     0.9655   -0.6103
            37  C1a C    -0.1759   -0.6069
            38  N1b N     0.9586   -1.2724
            39  O5a O     1.5310   -0.2793
            40  C1c C     1.5276   -1.6000
            41  C5a C     1.5241   -2.2621
            42  C1b C     2.0966   -1.2690
            43  N1b N     2.0931   -2.5897
            44  O5a O     0.9517   -2.5897
            45  O2a O     2.6621   -1.5966
            46  C1c C     2.0897   -3.2517
            47  N1a N     3.2310   -1.2655
            48  C5a C     2.6552   -3.5828
            49  C1b C     1.5172   -3.5793
            50  N1b N     2.6517   -4.2414
            51  O5a O     3.2241   -3.2483
            52  C1b C     0.9448   -3.2483
            53  C1c C     3.2207   -4.5690
            54  C1b C     0.3724   -3.5759
            55  C6a C     3.2172   -5.2276
            56  C1a C     3.7862   -4.2345
            57  C1b C    -0.1966   -3.2448
            58  O6a O     3.7828   -5.5586
            59  O6a O     2.6448   -5.5552
            60  N1a N    -0.7690   -3.5690
BOND        61
            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 #Up
            16   11  17 1
            17   12  18 1
            18   12  19 1 #Down
            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   25  31 1
            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 #Down
            37   36  38 1
            38   36  39 2
            39   38  40 1
            40   40  41 1
            41   40  42 1 #Down
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   43  46 1
            46   45  47 1
            47   46  48 1
            48   46  49 1 #Down
            49   48  50 1
            50   48  51 2
            51   49  52 1
            52   50  53 1
            53   52  54 1
            54   53  55 1
            55   53  56 1 #Down
            56   54  57 1
            57   55  58 1
            58   55  59 2
            59   57  60 1
            60    8  10 1
            61   22  27 1


entry: C04399
name: --- - S-Methyl-3-phospho-1-thio-D-glycerate
formula: C4H9O6PS
kcf:
ATOM        12
            1   P1b P     1.6862   -0.1414
            2   O2b O     0.8759   -0.1414
            3   O1c O     2.5103   -0.1552
            4   O1c O     1.6965    0.6414
            5   O3b O     1.6759   -0.9138
            6   C1b C     0.1448    0.2862
            7   C1c C    -0.5828   -0.1414
            8   C5a C    -1.3103    0.2862
            9   O1a O    -0.5828   -0.9828
            10  S2a S    -2.0414   -0.1414
            11  O5a O    -1.3103    1.1276
            12  C1a C    -2.7586    0.2690
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2
            11   10  12 1


entry: C04403
name: --- - beta-D-Glucosyl-1-phosphoundecaprenol
formula: C61H101O9P
kcf:
ATOM        71
            1   C1b C     0.3829   -8.2373
            2   C2b C    31.0284   -8.6220
            3   C2c C    31.7762   -8.2303
            4   C1b C    30.2805   -8.2303
            5   C1a C    32.5240   -8.6220
            6   C1a C    31.7762   -7.4428
            7   C2b C    28.0330   -8.6220
            8   C2c C    28.7808   -8.2303
            9   C1b C    27.2852   -8.2303
            10  C1b C    29.5245   -8.6220
            11  C1a C    28.7808   -7.4428
            12  C2b C    25.0292   -8.6220
            13  C2c C    25.7812   -8.2303
            14  C1b C    24.2815   -8.2303
            15  C1b C    26.5290   -8.6220
            16  C1a C    25.7812   -7.4428
            17  C2b C    22.0381   -8.6220
            18  C2c C    22.7859   -8.2303
            19  C1b C    21.2902   -8.2303
            20  C1b C    23.5337   -8.6220
            21  C1a C    22.7859   -7.4428
            22  C2b C    19.0385   -8.6220
            23  C2c C    19.7863   -8.2303
            24  C1b C    18.2907   -8.2303
            25  C1b C    20.5341   -8.6220
            26  C1a C    19.7863   -7.4428
            27  C2b C    16.0389   -8.6220
            28  C2c C    16.7867   -8.2303
            29  C1b C    15.2911   -8.2303
            30  C1b C    17.5429   -8.6220
            31  C1a C    16.7867   -7.4428
            32  C2b C    13.0436   -8.6220
            33  C2c C    13.7914   -8.2303
            34  C1b C    12.2916   -8.2303
            35  C1b C    14.5392   -8.6220
            36  C1a C    13.7914   -7.4428
            37  C2b C    10.0440   -8.6220
            38  C2c C    10.7959   -8.2303
            39  C1b C     9.3004   -8.2303
            40  C1b C    11.5438   -8.6220
            41  C1a C    10.7959   -7.4428
            42  C2b C     7.0445   -8.6220
            43  C2c C     7.7922   -8.2303
            44  C1b C     6.2967   -8.2303
            45  C1b C     8.5401   -8.6220
            46  C1a C     7.7922   -7.4428
            47  C2b C     4.0532   -8.6220
            48  C2c C     4.8011   -8.2303
            49  C1b C     3.3054   -8.2303
            50  C1b C     5.5489   -8.6220
            51  C1a C     4.8011   -7.4428
            52  C2b C     1.0942   -8.6205
            53  C2c C     1.8255   -8.2373
            54  C1b C     2.5485   -8.6205
            55  C1a C     1.8255   -7.4824
            56  O2b O    -0.3042   -8.5500
            57  C1y C    -2.6444   -8.9592
            58  O2x O    -3.3602   -8.5572
            59  C1y C    -2.6444   -9.7853
            60  O2b O    -1.9389   -8.5538
            61  C1y C    -4.0656   -8.9592
            62  C1y C    -3.3602  -10.2095
            63  O1a O    -1.9355  -10.1957
            64  P1b P    -1.1232   -8.5538
            65  C1y C    -4.0656   -9.7853
            66  C1b C    -4.8133   -8.5779
            67  O1a O    -3.3637  -11.0288
            68  O1c O    -1.1232   -7.7345
            69  O3b O    -1.1232   -9.3695
            70  O1a O    -4.7788  -10.1957
            71  O1a O    -4.7753   -7.7379
BOND        71
            1    43  46 1
            2    45  39 1
            3    22  24 1
            4    12  13 2
            5    47  48 2
            6    23  25 1
            7    47  49 1
            8     2   4 1
            9    48  50 1
            10   23  26 1
            11   48  51 1
            12   50  44 1
            13   25  19 1
            14   12  14 1
            15    7   8 2
            16   27  28 2
            17    1  52 1
            18   52  53 2
            19   53  54 1
            20   53  55 1
            21   54  49 1
            22   13  15 1
            23   27  29 1
            24   56   1 1
            25   28  30 1
            26   13  16 1
            27   28  31 1
            28   30  24 1
            29   15   9 1
            30    7   9 1
            31   32  33 2
            32    3   5 1
            33   32  34 1
            34   17  18 2
            35   33  35 1
            36    8  10 1
            37   33  36 1
            38   35  29 1
            39   17  19 1
            40    2   3 2
            41   37  38 2
            42   18  20 1
            43   37  39 1
            44    8  11 1
            45   38  40 1
            46   18  21 1
            47   38  41 1
            48   40  34 1
            49   20  14 1
            50   10   4 1
            51   42  43 2
            52    3   6 1
            53   42  44 1
            54   22  23 2
            55   43  45 1
            56   57  58 1
            57   57  59 1
            58   57  60 1 #Up
            59   58  61 1
            60   59  62 1
            61   59  63 1 #Down
            62   60  64 1
            63   61  65 1
            64   61  66 1 #Up
            65   62  67 1 #Up
            66   64  56 1
            67   64  68 1
            68   64  69 2
            69   65  70 1 #Down
            70   66  71 1
            71   62  65 1


entry: C04404
name: --- - trans-4-Hydroxycyclohexanecarboxylate
formula: C7H12O3
kcf:
ATOM        10
            1   C1y C    17.9900  -16.1662
            2   C6a C    17.9837  -14.7714
            3   C1x C    19.2120  -16.8572
            4   C1x C    16.7808  -16.8572
            5   O6a O    19.1929  -14.0802
            6   O6a O    16.7743  -14.0867
            7   C1x C    19.2120  -18.2648
            8   C1x C    16.7808  -18.2648
            9   C1y C    17.9900  -18.9814
            10  O1a O    17.9837  -20.3699
BOND        10
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     9  10 1 #Down
            10    8   9 1


entry: C04405
name: --- - (2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA - (S)-3-Hydroxy-2-methylbutyryl-CoA
formula: C26H44N7O18P3S
kcf:
ATOM        55
            1   N4y N     0.5517    2.7897
            2   C1y C     0.2379    1.4862
            3   C8y C    -0.7621    2.7897
            4   C8x C     0.5517    3.5483
            5   C1y C     0.0103    0.7828
            6   O2x O    -0.3828    1.9345
            7   C8y C    -0.7621    3.5483
            8   N5x N    -1.4172    2.4069
            9   N5x N    -0.1034    3.9276
            10  C1y C    -0.7552    0.7828
            11  O1a O     0.4552    0.1759
            12  C1y C    -0.9931    1.4966
            13  C8y C    -1.4172    3.9241
            14  C8x C    -2.0690    2.7897
            15  O2b O    -1.1379    0.2448
            16  C1b C    -1.6931    1.7172
            17  N5x N    -2.0690    3.5483
            18  N1a N    -1.4207    4.6724
            19  P1b P    -1.9345    0.2483
            20  O2b O    -2.7724    1.2172
            21  O1c O    -1.8793    0.9621
            22  O1c O    -2.6517    0.2552
            23  O3b O    -1.9414   -0.5034
            24  P1b P    -3.9172    1.2207
            25  O2c O    -3.9172   -0.3690
            26  O1c O    -3.9103    1.9793
            27  O3b O    -4.6379    1.2172
            28  P1b P    -3.9103   -1.8966
            29  O2b O    -3.1310   -1.8828
            30  O1c O    -3.9241   -2.7862
            31  O3b O    -4.6655   -1.8828
            32  C1b C    -2.4828   -1.5069
            33  C1d C    -1.8345   -1.8828
            34  C1c C    -1.0035   -1.4828
            35  C1a C    -1.8517   -2.4862
            36  C1a C    -1.8517   -1.0759
            37  C5a C    -0.3517   -1.8586
            38  O1a O    -1.0035   -0.7345
            39  N1b N     0.2966   -1.4828
            40  O5a O    -0.3517   -2.6069
            41  C1b C     0.9448   -1.8586
            42  C1b C     1.5966   -1.4828
            43  C5a C     2.2448   -1.8586
            44  N1b N     2.8966   -1.4828
            45  O5a O     2.2448   -2.6069
            46  C1b C     3.5448   -1.8586
            47  C1b C     4.1931   -1.4828
            48  S2a S     4.8448   -1.8552
            49  C5a C     5.4931   -1.4828
            50  C1c C     6.1414   -1.8552
            51  O5a O     5.4931   -0.7310
            52  C1c C     6.7897   -1.4828
            53  C1a C     6.1414   -2.6069
            54  C1a C     7.4414   -1.8552
            55  O1a O     6.7897   -0.7310
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1 #Down
            53   52  54 1
            54   52  55 1 #Up
            55    7   9 1
            56   10  12 1
            57   14  17 1


entry: C04408
name: --- - 2',3'-Cyclicphosphooligoribonucleotide - 2',3'-Cyclic phosphooligoribonucleotide
formula: C10H16O12P2R2(C5H8O6PR)n
kcf:
ATOM        39
            1   C1y C     2.6138   -3.2138
            2   C1y C     3.4103   -3.2138
            3   C1y C     2.3724   -2.4724
            4   O2x O     2.2621   -4.4690
            5   C1y C     3.6379   -2.4828
            6   O2x O     3.8207   -4.4724
            7   O2x O     2.9966   -2.0207
            8   C1b C     1.8414   -1.6931
            9   P1b P     3.0414   -4.4690
            10  R   R     4.3793   -2.2483
            11  O2b O     0.9690   -1.6931
            12  O1c O     3.0414   -5.2483
            13  O3b O     3.0483   -3.6552
            14  P1b P    -0.5828   -1.6862
            15  O2b O    -0.5828   -0.9103
            16  O1c O    -0.5172   -2.4414
            17  O3b O    -1.3621   -1.6862
            18  C1y C    -0.0310    0.1034
            19  C1y C    -0.2724    0.8448
            20  C1y C     0.7586    0.1034
            21  O2x O     0.3483    1.2966
            22  C1b C    -0.6517    1.6310
            23  C1y C     0.9862    0.8310
            24  O1a O     1.2207   -0.5207
            25  O2b O    -1.4276    1.6310
            26  R   R     1.7345    1.0690
            27  P1b P    -2.7207    1.6310
            28  O2b O    -2.7207    2.4069
            29  O1c O    -2.7207    0.8517
            30  O3b O    -3.5000    1.6310
            31  C1y C    -2.7172    3.1828
            32  C1y C    -2.9621    3.9241
            33  C1y C    -1.9241    3.1828
            34  O2x O    -2.3379    4.3759
            35  C1b C    -3.3276    4.6793
            36  C1y C    -1.7000    3.9103
            37  O1a O    -1.4655    2.5586
            38  O1a O    -4.1069    4.6793
            39  R   R    -0.9517    4.1483
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17   18  15 1 #Down
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1 #Up
            22   20  23 1
            23   20  24 1 #Down
            24   22  25 1
            25   23  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 2
            30   31  28 1 #Down
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1 #Up
            35   33  36 1
            36   33  37 1 #Down
            37   35  38 1
            38   36  39 1 #Up
            39    5   7 1
            40    6   9 1
            41   21  23 1
            42   34  36 1


entry: C04409
formula: C7H7NO5
name:
--- 
- 2-Amino-3-carboxymuconate semialdehyde
- 2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate
- 2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate

kcf:
ATOM        13
            1   C2c C    18.8795  -16.2243
            2   C2c C    18.8737  -18.7293
            3   C2b C    17.5235  -15.4520
            4   C6a C    19.9937  -15.5818
            5   C6a C    17.6451  -19.5015
            6   N1a N    19.9761  -19.3896
            7   C2b C    16.1851  -16.2243
            8   O6a O    21.1022  -16.2243
            9   O6a O    20.0519  -14.3724
            10  O6a O    16.5013  -18.6879
            11  O6a O    17.6509  -20.7810
            12  C4a C    16.1851  -17.1500
            13  O4a O    14.9176  -17.7757
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   12  13 2


entry: C04411
formula: C7H12O5
name:
--- 
- (2R,3S)-3-Isopropylmalate
- 3-Isopropylmalate
- 3-Carboxy-2-hydroxy-4-methylpentanoate
- 2-D-threo-Hydroxy-3-carboxy-isocaproate

kcf:
ATOM        12
            1   C1c C    17.3692  -17.2433
            2   C1c C    18.5692  -16.5539
            3   C1c C    16.1692  -16.5539
            4   C6a C    17.3692  -18.6347
            5   C6a C    19.7755  -17.2433
            6   O1a O    18.5692  -15.1623
            7   C1a C    14.9629  -17.2433
            8   C1a C    16.1692  -15.1623
            9   O6a O    16.1629  -19.3240
            10  O6a O    18.5755  -19.3240
            11  O6a O    19.8074  -18.7559
            12  O6a O    20.9756  -16.5474
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2


entry: C04415
name: --- - 4-O-beta-D-Glucosyl-4-hydroxycinnamate
formula: C15H18O8
kcf:
ATOM        23
            1   C1y C     0.7690    1.0586
            2   C1y C     0.7690    1.8138
            3   O2a O     0.1241    0.6862
            4   C1y C     1.4172    0.6862
            5   O2x O     1.4172    2.1862
            6   C1b C     0.1241    2.1862
            7   C8y C    -0.2483    0.0345
            8   C1y C     2.0724    1.0586
            9   O1a O     1.4172   -0.0621
            10  C1y C     2.0724    1.8138
            11  O1a O    -0.4483    1.7035
            12  C8x C     0.1276   -0.6207
            13  C8x C    -1.0103    0.0276
            14  O1a O     2.7241    0.6862
            15  O1a O     2.7207    2.1828
            16  C8x C    -0.2655   -1.2966
            17  C8x C    -1.3862   -0.6310
            18  C8y C    -1.0000   -1.2828
            19  C2b C    -1.3690   -1.9345
            20  C2b C    -2.1379   -1.9207
            21  C6a C    -2.5069   -2.5759
            22  O6a O    -3.2586   -2.5793
            23  O6a O    -2.1241   -3.2207
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 2
            17   16  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23    8  10 1
            24   17  18 1


entry: C04416
name: --- - 5alpha-Ergosta-7,22-diene-3beta,5-diol
formula: C28H46O2
kcf:
ATOM        30
            1   C2y C    16.6273  -18.6356
            2   C1y C    15.4388  -17.9484
            3   C1y C    17.8218  -17.9360
            4   C2x C    16.6396  -20.0097
            5   C1z C    14.2627  -18.6417
            6   C1x C    15.4964  -16.5743
            7   C1z C    17.8281  -16.5558
            8   C1x C    20.2110  -17.9484
            9   C1x C    15.4512  -20.6844
            10  C1z C    14.2627  -20.0036
            11  C1x C    13.0805  -17.9671
            12  C1a C    14.3142  -17.2986
            13  C1x C    16.6210  -15.8750
            14  C1y C    19.0227  -15.8687
            15  C1a C    17.8218  -15.2063
            16  C1x C    20.2173  -16.5682
            17  C1x C    13.0805  -20.6905
            18  O1a O    14.3142  -21.2766
            19  C1x C    11.9106  -18.6417
            20  C1c C    19.0288  -14.5194
            21  C1y C    11.9106  -20.0036
            22  C2b C    20.1988  -13.8509
            23  C1a C    17.8651  -13.8446
            24  O1a O    10.7469  -20.6720
            25  C2b C    21.3624  -14.5318
            26  C1c C    22.5261  -13.8633
            27  C1c C    24.0921  -15.0021
            28  C1a C    23.6835  -13.1762
            29  C1a C    24.1107  -16.2957
            30  C1a C    25.2619  -14.3399
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   10  18 1 #Down
            18   11  19 1
            19   14  20 1
            20   17  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1 #Up
            24   22  25 2
            25   25  26 1
            26   26  27 1
            27   26  28 1 #Down
            28   27  29 1
            29   27  30 1
            30    7  13 1
            31    9  10 1
            32   14  16 1
            33   19  21 1


entry: C04417
name: --- - 6-alpha-D-(1,4-alpha-D-Glucano)-glucan
formula: C12H22O11(C6H10O5)n
kcf:
ATOM        34
            1   C1y C    -0.8345    0.3138
            2   C1y C    -0.8345    1.1345
            3   O2a O    -1.4034   -0.1276
            4   C1y C    -0.1207   -0.1034
            5   O2x O    -0.1207    1.5379
            6   C1b C    -1.5379    1.5414
            7   C1y C    -2.6862   -0.8552
            8   C1y C     0.5793    0.3138
            9   O1a O    -0.1103   -1.0414
            10  C1y C     0.5793    1.1345
            11  O1a O    -1.5345    2.3552
            12  O2x O    -3.3897   -0.4517
            13  C1y C    -2.6862   -1.6759
            14  O1a O     1.2828   -0.0862
            15  O2a O     1.9483    1.9069
            16  C1y C    -4.1000   -0.8552
            17  C1y C    -3.3897   -2.0931
            18  O1a O    -1.9172   -2.0310
            19  C1b C     2.6138    1.3103
            20  C1y C    -4.1000   -1.6759
            21  C1b C    -4.8000   -0.4517
            22  O1a O    -3.3862   -2.9069
            23  C1y C     3.3172    0.9069
            24  O1a O    -4.8000   -2.0828
            25  O1a O    -4.7966    0.3621
            26  C1y C     3.3172    0.0862
            27  O2x O     4.0276    1.3103
            28  C1y C     4.0276   -0.3310
            29  O1a O     2.6103   -0.3207
            30  C1y C     4.7310    0.9069
            31  C1y C     4.7310    0.0862
            32  O1a O     4.0345   -1.2621
            33  O1a O     5.4345    1.4379
            34  O1a O     5.4759   -0.4034
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            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
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   23  19 1 #Up
            23   20  24 1 #Down
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1
            30   28  31 1
            31   28  32 1 #Up
            32   30  33 1 #Down
            33   31  34 1 #Down
            34    8  10 1
            35   17  20 1
            36   30  31 1


entry: C04418
name: --- - N-Acetyl-L-phenylalanyl-L-diiodotyrosine
formula: C20H20I2N2O5
kcf:
ATOM        29
            1   C8y C    21.8790  -17.3027
            2   C1b C    21.8790  -18.6839
            3   C8x C    20.6760  -16.6025
            4   C8x C    23.0819  -16.6088
            5   C1c C    20.5614  -19.1420
            6   C8y C    20.6760  -15.2148
            7   C8y C    23.0819  -15.2340
            8   N1b N    18.8175  -18.0792
            9   C6a C    20.5932  -20.5233
            10  C8y C    21.8853  -14.5402
            11  X   I    19.4857  -14.5147
            12  X   I    24.2848  -14.5402
            13  C5a C    17.6908  -17.2835
            14  O6a O    19.4985  -21.2044
            15  O6a O    21.8152  -20.9624
            16  O1a O    21.8790  -13.1464
            17  C1c C    16.3797  -17.7483
            18  O5a O    17.7100  -16.0296
            19  C1b C    15.3039  -16.8316
            20  N1b N    16.3797  -19.1293
            21  C8y C    14.1137  -17.5382
            22  C5a C    16.3860  -20.5105
            23  C8x C    14.1137  -18.9257
            24  C8x C    12.9234  -16.8316
            25  C1a C    15.1830  -21.2044
            26  O5a O    17.5889  -21.0579
            27  C8x C    12.9234  -19.6258
            28  C8x C    11.6949  -17.5382
            29  C8x C    11.6949  -18.9257
BOND        30
            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 #Up
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   13  17 1
            17   13  18 2
            18   17  19 1
            19   17  20 1 #Up
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   22  26 2
            26   23  27 2
            27   24  28 1
            28   27  29 1
            29    7  10 2
            30   28  29 2


entry: C04419
name: --- - Carboxybiotin-carboxyl-carrier protein
formula: C18H26N5O6SR2
kcf:
ATOM        32
            1   C1y C     1.0406   -7.1806
            2   C1y C    -0.3559   -7.1737
            3   C1y C     1.0372   -7.9841
            4   N1x N     1.0406   -6.3634
            5   C1x C    -0.3594   -7.9772
            6   N1y N    -0.3559   -6.3634
            7   S2x S     0.3337   -8.3841
            8   C1b C     1.7268   -8.3841
            9   C5x C     0.3441   -5.9634
            10  C1b C     2.4268   -7.9909
            11  O5x O     0.3303   -5.1530
            12  C1b C     3.1234   -8.3909
            13  C1b C     3.8234   -7.9944
            14  C5a C     4.5130   -8.3944
            15  N1b N     5.2130   -7.9909
            16  O5a O     4.5096   -9.2013
            17  C1b C     5.9061   -8.3841
            18  C1b C     6.6027   -7.9841
            19  C1b C     7.2992   -8.3806
            20  C1b C     7.9889   -7.9772
            21  C1c C     8.6855   -8.3772
            22  C5a C     9.3820   -7.9737
            23  N1b N     8.6820   -9.1841
            24  N1b N    10.0786   -8.3772
            25  O5a O     9.3751   -7.1703
            26  C5a C     9.3947   -9.5997
            27  R   R     9.3911  -10.4247
            28  O5a O    10.1110   -9.1903
            29  R   R    10.7937   -7.9657
            30  C6a C    -1.0695   -5.9493
            31  O6a O    -1.0676   -5.1243
            32  O0  O    -1.7848   -6.3603 #-
BOND        33
            1     3   7 1
            2     3   8 1 #Down
            3     4   9 1
            4     8  10 1
            5     9  11 2
            6    10  12 1
            7    12  13 1
            8    13  14 1
            9    14  15 1
            10   14  16 2
            11   15  17 1
            12   17  18 1
            13   18  19 1
            14   19  20 1
            15   20  21 1
            16   21  22 1
            17   21  23 1 #Up
            18   22  24 1
            19   22  25 2
            20    5   7 1
            21    6   9 1
            22   23  26 1
            23    1   2 1
            24   26  27 1
            25    1   3 1
            26   26  28 2
            27    1   4 1
            28   24  29 1
            29    6  30 1
            30    2   5 1
            31   30  31 2
            32    2   6 1
            33   30  32 1


entry: C04420
name: --- - D-Fructofuranose 1,2':2,3'-dianhydride
formula: C12H20O10
kcf:
ATOM        22
            1   C1z C    19.5221  -17.0535
            2   O2x O    17.9339  -18.1185
            3   C1x C    18.5516  -16.0640
            4   O2x O    20.6628  -16.2278
            5   C1y C    19.9317  -18.3203
            6   C1y C    16.0496  -17.2299
            7   O2x O    17.7133  -16.4169
            8   C1y C    21.7594  -17.0219
            9   C1y C    21.3184  -18.3203
            10  O1a O    19.1252  -19.4357
            11  C1z C    16.4591  -15.9631
            12  C1y C    14.6631  -17.2299
            13  C1b C    23.0704  -16.6123
            14  O1a O    22.1123  -19.4421
            15  O2x O    15.3185  -15.1375
            16  C1b C    17.4298  -14.9736
            17  C1y C    14.2219  -15.9379
            18  O1a O    13.8689  -18.3517
            19  O1a O    23.8960  -17.7025
            20  O1a O    18.7092  -14.9926
            21  C1b C    12.9111  -15.5219
            22  O1a O    12.0853  -16.6123
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    6  12 1
            12    8  13 1 #Down
            13    9  14 1 #Up
            14   11  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 1
            19   16  20 1
            20   17  21 1 #Up
            21   21  22 1
            22   11   7 1 #Up
            23    8   9 1
            24   15  17 1


entry: C04421
formula: C11H18N2O7
name:
--- 
- N-Succinyl-LL-2,6-diaminoheptanedioate
- N-Succinyl-LL-2,6-diaminopimelate
- N-Succinyl-L-2,6-diaminoheptanedioate
- N-Succinyl-L-2,6-diaminopimelate

kcf:
ATOM        20
            1   C1c C     0.2138    0.2483
            2   N1b N     0.2138   -0.5793
            3   C1b C    -0.5000    0.6621
            4   C6a C     0.9310    0.6621
            5   C5a C     0.9310   -0.9966
            6   C1b C    -1.2207    0.2483
            7   O6a O     1.6517    0.2483
            8   O6a O     0.9310    1.4931
            9   C1b C     1.6517   -0.5793
            10  O5a O     0.9310   -1.8241
            11  C1b C    -1.9379    0.6621
            12  C1b C     2.3690   -0.9966
            13  C1c C    -2.6552    0.2483
            14  C6a C     3.0897   -0.5793
            15  C6a C    -3.3759    0.6621
            16  N1a N    -2.6552   -0.5793
            17  O6a O     3.8069   -0.9966
            18  O6a O     3.0897    0.2483
            19  O6a O    -4.0931    0.2483
            20  O6a O    -3.3759    1.4931
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 2


entry: C04422
name: --- - N6-Alkylaminopurine-7-beta-D-glucoside
formula: C11H14N5O5R
kcf:
ATOM        22
            1   N4y N    20.0632  -16.9185
            2   C8y C    18.7900  -16.5145
            3   C1y C    18.6553  -18.9323
            4   C8x C    20.8527  -15.8474
            5   C8y C    18.7900  -15.1678
            6   N5x N    17.6208  -17.1940
            7   O2x O    17.4862  -18.2651
            8   C1y C    18.6553  -20.2790
            9   N5x N    20.0694  -14.7516
            10  C8y C    17.6208  -14.5006
            11  C8x C    16.4701  -16.5145
            12  C1y C    16.3354  -18.9323
            13  C1y C    17.4862  -20.9585
            14  O1a O    19.8122  -20.9400
            15  N5x N    16.4701  -15.1678
            16  N1b N    17.6147  -13.1724
            17  C1y C    16.3354  -20.2790
            18  C1b C    15.1786  -18.2651
            19  O1a O    17.4862  -22.2868
            20  R   R    19.0166  -12.2419
            21  O1a O    15.1786  -20.9400
            22  O1a O    14.8986  -17.0769
BOND        24
            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
            17   12  18 1 #Up
            18   13  19 1 #Up
            19   16  20 1
            20   17  21 1 #Down
            21   18  22 1
            22    5   9 1
            23   11  15 1
            24   13  17 1


entry: C04423
name: --- - Nicotinamide hypoxanthine dinucleotide
formula: C21H27N6O15P2
kcf:
ATOM        44
            1   N4y N     4.9586    0.5655
            2   C8y C     4.2069    0.8034
            3   C1y C     4.7586   -0.7552
            4   C8x C     5.4138    1.2138
            5   C8y C     4.2000    1.5931
            6   N5x N     3.5207    0.4000
            7   O2x O     4.1069   -0.2828
            8   C1y C     4.5207   -1.4931
            9   N5x N     4.9483    1.8345
            10  C8y C     3.5103    1.9897
            11  C8x C     2.8207    0.7862
            12  C1y C     3.4655   -0.7414
            13  C1y C     3.7172   -1.4931
            14  O1a O     4.9241   -2.1828
            15  N4x N     2.8207    1.5862
            16  O5x O     3.5069    2.7828
            17  C1b C     2.7241   -0.5069
            18  O1a O     3.2655   -2.1379
            19  O2b O     2.0862   -0.4793
            20  P1b P     1.2310   -0.4759
            21  O2c O     0.1655   -0.4793
            22  O1c O     1.2310   -1.3966
            23  O3b O     1.2345    0.4103
            24  P1b P    -0.8207   -0.4759
            25  O2b O    -1.6724   -0.4828
            26  O1c O    -0.8172   -1.3552
            27  O3b O    -0.8207    0.4103
            28  C1b C    -2.4966   -0.4724
            29  C1y C    -3.2345   -0.7310
            30  O2x O    -3.8897   -0.2897
            31  C1y C    -3.4414   -1.5345
            32  C1y C    -4.5276   -0.7862
            33  C1y C    -4.2621   -1.5517
            34  O1a O    -2.9724   -2.1138
            35  N5y N    -5.3069   -0.0241 #+
            36  O1a O    -4.7034   -2.1724
            37  C8x C    -4.7034    0.4207
            38  C8x C    -6.0862    0.3862
            39  C8y C    -4.7000    1.2172
            40  C8x C    -6.0759    1.1345
            41  C8x C    -5.4035    1.5690
            42  C5a C    -4.0379    1.6517
            43  N1a N    -4.0414    2.3552
            44  O5a O    -3.3310    1.3000
BOND        48
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   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 2
            38   37  39 2
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   42  43 1
            43   42  44 2
            44    5   9 1
            45   11  15 1
            46   12  13 1
            47   32  33 1
            48   40  41 2


entry: C04424
name: --- - S-(2-Methylpropanoyl)-dihydrolipoamide - S-(2-Methylpropionyl)-dihydrolipoamide
formula: C12H23NO2S2
kcf:
ATOM        17
            1   C1c C    20.2823  -15.1478
            2   S1a S    19.0861  -15.8513
            3   C1b C    21.4911  -15.8448
            4   C1b C    20.2823  -13.7598
            5   C1b C    22.6936  -15.1478
            6   C1b C    19.0798  -13.0625
            7   C1b C    23.8959  -15.8448
            8   S2a S    17.8773  -13.7598
            9   C1b C    25.1049  -15.1478
            10  C5a C    26.3072  -15.8448
            11  N1a N    27.5546  -14.9558
            12  O5a O    26.3072  -17.2393
            13  C5a C    16.6567  -13.0578
            14  C1c C    15.4341  -13.7661
            15  C1a C    14.2060  -13.0590
            16  C1a C    15.4366  -15.1895
            17  O5a O    16.6546  -11.6900
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   13  17 2


entry: C04425
name: --- - S-Adenosyl-4-methylthio-2-oxobutanoate
formula: C15H20N5O6S
kcf:
ATOM        27
            1   N4y N     2.4828    0.3724
            2   C8y C     1.7069    0.6241
            3   C1y C     1.8276   -0.8517
            4   C8x C     2.9552    1.0241
            5   C8y C     1.7069    1.4345
            6   N5x N     1.0000    0.2103
            7   O2x O     1.1724   -0.3862
            8   C1y C     1.5793   -1.6276
            9   N5x N     2.4828    1.6897
            10  C8y C     1.0000    1.8414
            11  C8x C     0.3000    0.6241
            12  C1y C     0.5241   -0.8517
            13  C1y C     0.7655   -1.6276
            14  O1a O     2.1069   -2.2172
            15  N5x N     0.3000    1.4345
            16  N1a N     0.9966    2.6483
            17  C1b C    -0.2448   -0.6000
            18  O1a O     0.2897   -2.2793
            19  S0  S    -0.8414   -0.0724 #+
            20  C1b C    -1.5414   -0.4759
            21  C1a C    -0.8414    0.7310
            22  C1b C    -2.2414   -0.0724
            23  C5a C    -2.9414   -0.4759
            24  C6a C    -3.6414   -0.0724
            25  O5a O    -2.9414   -1.2862
            26  O6a O    -4.3379   -0.4793
            27  O6a O    -3.6379    0.7310
BOND        29
            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   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   24  27 2
            27    5   9 1
            28   11  15 1
            29   12  13 1


entry: C04426
name: --- - UDP-N-acetyl-D-galactosamine 4-sulfate
formula: C17H27N3O20P2S
kcf:
ATOM        43
            1   C1y C    -2.1448   -0.4310
            2   C1y C    -2.1448    0.3241
            3   C1y C    -2.8000   -0.8034
            4   N1b N    -1.4966   -0.8034
            5   O2x O    -2.8000    0.6966
            6   O2b O    -1.4966    0.6966
            7   C1y C    -3.4517   -0.4310
            8   O1a O    -2.8000   -1.5517
            9   C5a C    -1.4966   -1.5552
            10  C1y C    -3.4517    0.3241
            11  P1b P    -0.7414    0.6931
            12  O2a O    -4.0931   -0.8034
            13  C1a C    -0.8448   -1.9241
            14  O5a O    -2.1448   -1.9276
            15  C1b C    -4.0931    0.6966
            16  O2c O     0.0069    0.6931
            17  O1c O    -0.7414    1.4448
            18  O3b O    -0.7414   -0.0552
            19  S4a S    -4.0966   -1.5517
            20  O1a O    -4.6690    0.2138
            21  P1b P     0.7586    0.6931
            22  O1d O    -4.0931   -2.3759
            23  O3c O    -4.8483   -1.5517
            24  O3c O    -3.4345   -1.5690
            25  O2b O     1.5103    0.6931
            26  O1c O     0.7586    1.4448
            27  O3b O     0.7552   -0.0552
            28  C1b C     1.6690   -0.0414
            29  C1y C     2.3828   -0.2690
            30  O2x O     2.9828    0.1655
            31  C1y C     2.6241   -0.9828
            32  C1y C     3.5966   -0.2828
            33  C1y C     3.3759   -0.9828
            34  O1a O     2.1862   -1.5931
            35  N4y N     4.1828    0.9345
            36  O1a O     3.8172   -1.5931
            37  C8y C     3.5379    1.3241
            38  C8x C     4.8448    1.3241
            39  N4x N     3.5379    2.0828
            40  O5x O     2.8862    0.9517
            41  C8x C     4.8448    2.0828
            42  C8y C     4.1862    2.4552
            43  O5x O     4.1828    3.2069
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   15  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 2
            23   19  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   29  28 1 #Up
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Down
            34   32  35 1 #Up
            35   33  36 1 #Down
            36   35  37 1
            37   35  38 1
            38   37  39 1
            39   37  40 2
            40   38  41 2
            41   39  42 1
            42   42  43 2
            43    7  10 1
            44   32  33 1
            45   41  42 1


entry: C04427
name: --- - UDP-N-acetyl-beta-D-mannosaminouronate
formula: C17H25N3O18P2
kcf:
ATOM        40
            1   C1y C    23.9296  -14.3015
            2   N4y N    25.0016  -12.0691
            3   O2x O    22.8071  -13.4817
            4   C1y C    23.5260  -15.5816
            5   C8y C    23.8224  -11.3629
            6   C8x C    26.2124  -11.3629
            7   C1y C    21.7099  -14.2698
            8   C1y C    22.1513  -15.5816
            9   O1a O    24.3332  -16.6915
            10  N4x N    23.8224   -9.9754
            11  O5x O    22.6307  -12.0439
            12  C8x C    26.2124   -9.9754
            13  C1b C    20.4045  -13.8536
            14  O1a O    21.3505  -16.6977
            15  C8y C    25.0080   -9.2882
            16  O2b O    20.1145  -12.5168
            17  O5x O    25.0016   -7.9197
            18  P1b P    18.7398  -12.5104
            19  O2c O    17.3652  -12.5104
            20  O1c O    18.7398  -11.1422
            21  O3b O    18.7334  -13.8853
            22  P1b P    15.9967  -12.5104
            23  O2b O    14.6157  -12.5042
            24  O1c O    15.9967  -11.1422
            25  O3b O    15.9967  -13.8853
            26  C1y C    13.4301  -13.1916
            27  C1y C    13.4301  -14.5663
            28  O2x O    12.2321  -12.5042
            29  C1y C    12.2321  -15.2535
            30  N1b N    14.6157  -15.2535
            31  C1y C    11.0401  -13.1916
            32  C1y C    11.0401  -14.5663
            33  O1a O    12.2321  -16.6220
            34  C5a C    14.6157  -16.6220
            35  C6a C     9.8673  -12.5104
            36  O1a O     9.8673  -15.2535
            37  C1a C    15.8074  -17.3030
            38  O5a O    13.4301  -17.3094
            39  O6a O     8.8142  -13.3933
            40  O6a O     9.9366  -11.1231
BOND        42
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   35  40 2
            40    7   8 1
            41   12  15 1
            42   31  32 1


entry: C04428
name: --- - alpha-D-Galactosyl-N-acetyllactosamine
formula: C20H35NO16
kcf:
ATOM        37
            1   C1y C    15.0996  -15.9670
            2   O2x O    16.2917  -15.2795
            3   C1b C    13.9267  -15.2795
            4   C1y C    15.0996  -17.3354
            5   C1y C    17.4899  -15.9670
            6   O2a O    12.8734  -16.1687
            7   C1y C    16.2917  -18.0165
            8   O1a O    13.9267  -18.0165
            9   O2a O    19.0414  -15.0902
            10  C1y C    17.4899  -17.3354
            11  C1y C    11.6877  -16.8562
            12  O1a O    16.2979  -19.3915
            13  C1b C    20.0947  -14.2073
            14  O1a O    18.6756  -18.0165
            15  O2x O    10.4832  -16.1687
            16  C1y C    11.6877  -18.2436
            17  C1y C    21.2677  -14.8884
            18  C1y C     9.2975  -16.8562
            19  C1y C    10.4832  -18.9436
            20  O1a O    12.8034  -18.9947
            21  C1y C    21.2677  -16.2570
            22  O2x O    22.4533  -14.2073
            23  C1y C     9.2975  -18.2436
            24  C1b C     8.1055  -16.1687
            25  O1a O    10.4769  -20.3122
            26  C1y C    22.4533  -16.9444
            27  O1a O    20.0756  -16.9444
            28  C1y C    23.6516  -14.8884
            29  O1a O     8.1055  -18.9247
            30  O1a O     8.1055  -14.8001
            31  C1y C    23.6516  -16.2570
            32  O1a O    22.4659  -18.3194
            33  O1a O    24.8435  -14.2073
            34  N1b N    25.4743  -17.0896
            35  C5a C    26.6599  -16.4021
            36  C1a C    27.8456  -17.0896
            37  O5a O    26.6536  -15.0272
BOND        39
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1
            10   11   6 1 #Down
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1 #Down
            14   11  15 1
            15   11  16 1
            16   17  13 1 #Up
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   21  27 1 #Down
            27   22  28 1
            28   23  29 1 #Up
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   28  33 1 #Up
            33   31  34 1 #Down
            34   34  35 1
            35   35  36 1
            36   35  37 2
            37    7  10 1
            38   19  23 1
            39   28  31 1


entry: C04429
name: --- - beta-D-Glucosylpoly(ribitol phosphate)
formula: (C11H21O12P)n
kcf:
ATOM        26
            1   C1y C    -0.3966    0.6759
            2   O2a O     0.0241   -0.0414
            3   O2x O     0.0207    1.4103
            4   C1y C    -1.2379    0.6759
            5   C1c C     0.0207   -0.8759
            6   C1y C    -0.3966    2.1310
            7   C1y C    -1.6655    1.4069
            8   O1a O    -2.0103    0.1586
            9   C1b C     0.7414   -1.3000
            10  C1c C    -0.7034   -1.2931
            11  C1y C    -1.2379    2.1276
            12  C1b C     0.0172    2.8552
            13  O1a O    -2.5000    1.4069
            14  O2b O     1.4655   -0.8862
            15  C1c C    -1.4241   -0.8690
            16  O1a O    -0.6310   -2.0345
            17  O1a O    -1.6552    2.8552
            18  O1a O     0.7655    2.8241
            19  P1b P     2.3000   -0.8828
            20  C1a C    -2.1483   -1.2793
            21  O1a O    -1.4103   -0.1414
            22  O1c O     3.1345   -0.8828
            23  O1c O     2.3172   -0.0172
            24  O3b O     2.2966   -1.7172
            25  Z   *    -3.1690   -0.8483
            26  Z   *     4.7448   -1.3069
BOND        26
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   19  22 1
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   22  26 1
            26    7  11 1


entry: C04431
name: --- - cis-4-Carboxymethylenebut-2-en-4-olide - 4-Carboxymethylenebut-2-en-4-olide
formula: C6H4O4
kcf:
ATOM        10
            1   C2y C    17.7134  -17.9388
            2   O7x O    18.8391  -17.1220
            3   C2x C    18.1379  -19.2768
            4   C2b C    16.3819  -17.5016
            5   C7x C    19.9775  -17.9388
            6   C2x C    19.5401  -19.2768
            7   C6a C    16.0989  -16.1315
            8   O7x O    21.3026  -17.5016
            9   O6a O    17.1474  -15.2052
            10  O6a O    14.7675  -15.7004
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 2
            10    5   6 1


entry: C04432
name: --- - tRNA containing 6-isopentenyladenosine
formula: C20H29N5O10PR(C5H8O6PR)n
kcf:
ATOM        50
            1   N4y N     8.0266  -13.3900
            2   C8y C     7.2714  -13.1486
            3   C1y C     7.3852  -14.7796
            4   C8x C     8.4887  -12.7555
            5   C8y C     7.2714  -12.3486
            6   N5x N     6.5749  -13.5555
            7   O2x O     6.7439  -14.3176
            8   C1y C     7.1439  -15.5348
            9   N5x N     8.0301  -12.1038
            10  C8y C     6.5749  -11.9555
            11  C8x C     5.8921  -13.1486
            12  C1y C     6.1094  -14.7796
            13  C1y C     6.3473  -15.5348
            14  O1a O     7.5783  -16.1038
            15  N5x N     5.8921  -12.3486
            16  N1b N     6.5783  -10.9176
            17  C1b C     5.3576  -14.5314
            18  O1a O     5.8818  -16.1727
            19  C1b C     7.5577  -10.5382
            20  O2b O     4.5645  -14.5176
            21  C2b C     7.5577   -9.7486
            22  P1b P     2.9921  -14.5072
            23  C2c C     8.2404   -9.3520
            24  O2b O     2.9921  -13.7210
            25  O1c O     3.0576  -15.1831
            26  O3b O     2.2025  -14.5072
            27  C1a C     8.2404   -8.5624
            28  C1a C     8.9266   -9.7486
            29  C1y C     3.5507  -12.6900
            30  C1y C     3.3059  -11.9383
            31  C1y C     4.3542  -12.6900
            32  O2x O     3.9370  -11.4796
            33  C1b C     2.9232  -11.1417
            34  C1y C     4.5852  -11.9486
            35  O1a O     4.8266  -13.3279
            36  O2b O     2.1301  -11.1417
            37  R   R     5.3473  -11.4555
            38  P1b P     0.8163  -11.1417
            39  O2b O     0.8163  -10.3486
            40  O1c O     0.8163  -11.9279
            41  O3b O     0.0301  -11.1417
            42  C1y C     1.3404   -9.5451
            43  C1y C     1.0921   -8.7900
            44  C1y C     2.1439   -9.5451
            45  O2x O     1.7232   -8.3348
            46  C1b C     0.7163   -8.0255
            47  C1y C     2.3749   -8.8038
            48  O1a O     2.5335  -10.2555
            49  O1a O    -0.0699   -8.0255
            50  R   R     3.1301   -8.5624
BOND        54
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   23  28 1
            28   29  24 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 1 #Down
            35   33  36 1
            36   34  37 1 #Up
            37   36  38 1
            38   38  39 1
            39   38  40 1
            40   38  41 2
            41   42  39 1 #Down
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   43  46 1 #Up
            46   44  47 1
            47   44  48 1 #Down
            48   46  49 1
            49   47  50 1 #Up
            50    5   9 1
            51   11  15 1
            52   12  13 1
            53   32  34 1
            54   45  47 1


entry: C04433
name: --- - (E)-3,7-Dimethylocta-1,6-diene-3,8-diol
formula: C10H18O2
kcf:
ATOM        12
            1   C1d C    20.8383  -17.2442
            2   C1b C    19.6295  -17.9451
            3   C2b C    22.0535  -17.9451
            4   C1a C    20.8383  -15.9126
            5   O1a O    20.8446  -18.9260
            6   C1b C    18.4207  -17.2442
            7   C2a C    23.2623  -17.2442
            8   C2b C    17.2055  -17.9451
            9   C2c C    15.9967  -17.2442
            10  C1b C    14.7816  -17.9451
            11  C1a C    15.9967  -15.9126
            12  O1a O    13.5727  -17.2442
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 2
            7     6   8 1
            8     8   9 2
            9     9  10 1
            10    9  11 1
            11   10  12 1


entry: C04434
name: --- - (E)-4-Oxobut-1-ene-1,2,4-tricarboxylate
formula: C7H6O7
kcf:
ATOM        14
            1   C2c C    19.2127  -17.4157
            2   C1b C    18.0232  -16.7324
            3   C2b C    20.3896  -16.7262
            4   C6a C    19.2063  -19.1303
            5   C5a C    16.8274  -17.4157
            6   C6a C    20.3896  -15.3720
            7   O6a O    18.0106  -19.8136
            8   O6a O    20.4023  -19.8136
            9   C6a C    15.6379  -16.7324
            10  O5a O    16.8274  -18.7951
            11  O6a O    21.5727  -14.6634
            12  O6a O    19.1812  -14.7078
            13  O6a O    15.6443  -15.3531
            14  O6a O    14.4484  -17.4221
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13    9  14 2


entry: C04435
name: --- - (Z)-2-Methyl-5-isopropylhexa-2,5-dienal - cis-2-Methyl-5-isopropylhexa-2,5-dienal
formula: C10H16O
kcf:
ATOM        11
            1   C1b C     8.1684   -5.9008
            2   C2b C     7.4458   -6.3113
            3   C2c C     8.8832   -6.3254
            4   C2c C     6.7308   -5.8867
            5   C1c C     8.8751   -7.1528
            6   C2a C     9.6023   -5.9191
            7   C4a C     6.7390   -5.0558
            8   C1a C     6.0119   -6.2930
            9   C1a C     8.1520   -7.5632
            10  C1a C     9.5859   -7.5774
            11  O4a O     6.0248   -4.6347
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 2


entry: C04437
name: --- - 1-(5-Phosphoribosyl)imidazole-4-acetate
formula: C10H15N2O9P
kcf:
ATOM        22
            1   C1y C    18.6140  -19.0905
            2   N4y N    19.7853  -17.0223
            3   O2x O    17.5376  -18.3203
            4   C1y C    18.2024  -20.3516
            5   C8x C    20.9249  -16.3523
            6   C8x C    18.6457  -16.3523
            7   C1y C    16.4772  -19.0905
            8   C1y C    16.8728  -20.3516
            9   O1a O    18.9832  -21.4226
            10  C8y C    20.9249  -15.0280
            11  N5x N    18.6404  -15.0332
            12  C1b C    15.2162  -18.6737
            13  O1a O    16.0972  -21.4173
            14  C1b C    21.8166  -14.1311
            15  O2b O    14.9471  -17.3758
            16  C6a C    23.0775  -14.1311
            17  P1b P    13.6175  -17.3758
            18  O6a O    23.7107  -15.2231
            19  O6a O    23.7107  -13.0390
            20  O1c O    12.2986  -17.3758
            21  O1c O    13.6175  -16.0568
            22  O3b O    13.6823  -18.7002
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   17  22 2
            22    7   8 1
            23   10  11 1


entry: C04438
name: --- - 1-Acyl-sn-glycero-3-phosphoethanolamine - L-2-Lysophosphatidylethanolamine
formula: C6H13NO7PR
kcf:
ATOM        16
            1   P1b P    19.0046  -19.1527
            2   O2b O    17.6134  -19.1593
            3   O2b O    20.4087  -19.1527
            4   O1c O    19.0046  -17.7550
            5   O3b O    19.0046  -20.5568
            6   C1b C    16.4025  -18.4635
            7   C1b C    21.1108  -20.3636
            8   C1c C    16.4025  -17.0594
            9   C1b C    22.5085  -20.3636
            10  C1b C    15.1852  -16.3575
            11  O1a O    17.6134  -16.3575
            12  N1a N    23.2104  -21.5809
            13  O7a O    15.1852  -14.9598
            14  C7a C    13.9743  -14.2577
            15  O7a O    12.7634  -14.9598
            16  R   R    13.9807  -12.8600
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1


entry: C04441
name: --- - 2-(3-Carboxy-3-aminopropyl)-L-histidine
formula: C10H16N4O4
kcf:
ATOM        18
            1   C8y C     7.6940   -9.0051
            2   C1b C     6.9905   -8.6016
            3   C8x C     7.6940   -9.7430
            4   N5x N     8.9767   -9.0051
            5   C1c C     6.2836   -9.0051
            6   N4x N     8.3319  -10.1120
            7   C8y C     8.9767   -9.7430
            8   C6a C     5.5836   -8.6016
            9   N1a N     6.2836   -9.8189
            10  O6a O     4.8767   -9.0051
            11  O6a O     5.5836   -7.7844
            12  C1b C     9.6775  -10.1506
            13  C1b C    10.3875   -9.7375
            14  C1c C    11.1000  -10.1458
            15  C6a C    11.8125   -9.7333
            16  N1a N    11.1018  -10.9708
            17  O6a O    12.5275  -10.1450
            18  O6a O    11.8115   -8.9083
BOND        18
            1     5   8 1
            2     5   9 1 #Down
            3     8  10 1
            4     8  11 2
            5     6   7 1
            6     7  12 1
            7     1   2 1
            8    12  13 1
            9     1   3 2
            10   13  14 1
            11    1   4 1
            12   14  15 1
            13    2   5 1
            14   14  16 1
            15    3   6 1
            16   15  17 1
            17    4   7 2
            18   15  18 2


entry: C04442
formula: C6H11O9P
name:
--- 
- 2-Dehydro-3-deoxy-6-phospho-D-gluconate
- 6-Phospho-2-dehydro-3-deoxy-D-gluconate
- 2-Keto-3-deoxy-6-phosphogluconate
- 2-Dehydro-3-deoxy-D-gluconate 6-phosphate

kcf:
ATOM        16
            1   P1b P    13.4503  -14.2451
            2   O2b O    14.8364  -14.2451
            3   O1c O    12.0709  -14.2451
            4   O1c O    13.4503  -12.8655
            5   O3b O    13.4503  -15.6310
            6   C1b C    16.0315  -13.5583
            7   C1c C    16.0315  -12.1724
            8   C1c C    16.0315  -10.7928
            9   O1a O    17.4176  -12.1724
            10  C1b C    15.4277   -9.4069
            11  O1a O    17.4176  -10.7928
            12  C5a C    16.0315   -8.0272
            13  C6a C    16.0315   -6.6413
            14  O5a O    17.4176   -8.0272
            15  O6a O    17.2268   -5.9483
            16  O6a O    14.8364   -5.9483
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2


entry: C04443
formula: C16H12O7
name:
--- 
- 3',4',5,7-Tetrahydroxy-3-methoxyflavone
- 3-Methoxy-5,7,3',4'-tetrahydroxyflavone
- 3-O-Methylquercetin

kcf:
ATOM        23
            1   C8y C     6.0708  -27.3208
            2   C8x C     6.0708  -28.1458
            3   C8y C     6.7870  -28.5583
            4   C8x C     6.7870  -26.9083
            5   C8y C     7.4990  -27.3208
            6   C8y C     7.4955  -28.1458
            7   C8y C     8.2082  -28.5614
            8   C8y C     8.9244  -28.1519
            9   C8y C     8.9280  -27.3269
            10  O2x O     8.2153  -26.9114
            11  C8y C     9.6442  -26.9175
            12  C8x C    10.3547  -27.3350
            13  C8y C    11.0709  -26.9255
            14  C8y C    11.0745  -26.1005
            15  C8x C    10.3618  -25.6850
            16  C8x C     9.6455  -26.0944
            17  O1a O    11.7907  -25.6911
            18  O2a O     9.6371  -28.5675
            19  O5x O     8.2047  -29.3864
            20  O1a O     6.7890  -29.3833
            21  O1a O     5.3566  -26.9080
            22  O1a O    11.7836  -27.3411
            23  C1a C     9.6292  -29.3917
BOND        25
            1     9  11 1
            2     1   2 2
            3     2   3 1
            4     3   6 2
            5     5   4 2
            6     4   1 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16  11 1
            13    5   6 1
            14   14  17 1
            15    6   7 1
            16    8  18 1
            17    7   8 1
            18    7  19 2
            19    8   9 2
            20    3  20 1
            21    9  10 1
            22    1  21 1
            23   10   5 1
            24   13  22 1
            25   18  23 1


entry: C04444
name: --- - 3',5-Dihydroxy-3,4',7-trimethoxyflavone - 3,7,4'-Tri-O-methylquercetin
formula: C18H16O7
kcf:
ATOM        25
            1   C8y C    27.4542  -27.1583
            2   C8x C    27.4542  -27.9833
            3   C8y C    28.1704  -28.3958
            4   C8x C    28.1704  -26.7458
            5   C8y C    28.8824  -27.1583
            6   C8y C    28.8788  -27.9833
            7   C8y C    29.5915  -28.3989
            8   C8y C    30.3078  -27.9894
            9   C8y C    30.3113  -27.1644
            10  O2x O    29.5986  -26.7489
            11  C8y C    31.0275  -26.7550
            12  C8x C    31.7380  -27.1725
            13  C8y C    32.4543  -26.7630
            14  C8y C    32.4578  -25.9380
            15  C8x C    31.7451  -25.5225
            16  C8x C    31.0289  -25.9319
            17  O2a O    33.1740  -25.5286
            18  O2a O    31.0205  -28.4050
            19  O5x O    29.5880  -29.2239
            20  O1a O    28.1723  -29.2208
            21  O2a O    26.7399  -26.7455
            22  O1a O    33.1670  -27.1786
            23  C1a C    26.0252  -27.1576
            24  C1a C    33.8867  -25.9441
            25  C1a C    31.0125  -29.2292
BOND        27
            1     2   3 1
            2     3   6 2
            3     5   4 2
            4     4   1 1
            5    11  12 2
            6    12  13 1
            7    13  14 2
            8    14  15 1
            9    15  16 2
            10   16  11 1
            11    5   6 1
            12   14  17 1
            13    6   7 1
            14    8  18 1
            15    7   8 1
            16    7  19 2
            17    8   9 2
            18    3  20 1
            19    9  10 1
            20    1  21 1
            21   10   5 1
            22   13  22 1
            23   21  23 1
            24    9  11 1
            25   17  24 1
            26    1   2 2
            27   18  25 1


entry: C04445
name: --- - 3,4-Dehydrothiomorpholine-3-carboxylate
formula: C5H7NO2S
kcf:
ATOM        9
            1   C2y C    18.0553  -17.2400
            2   C1x C    18.0553  -15.8319
            3   N2x N    16.8328  -17.9505
            4   C6a C    19.2649  -17.9312
            5   S2x S    16.8328  -15.1342
            6   C1x C    15.6294  -17.2400
            7   O6a O    19.2586  -19.3265
            8   O6a O    20.4618  -17.2337
            9   C1x C    15.6294  -15.8319
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 1


entry: C04446
name: --- - 3-(3,4-Dihydroxypyridin-1-yl)-L-alanine
formula: C8H12N2O4
kcf:
ATOM        14
            1   C8y C    19.2486  -19.4829
            2   C8y C    18.0242  -20.1945
            3   C8x C    19.2486  -18.0726
            4   O1a O    20.4538  -20.1754
            5   C8x C    16.8124  -19.4829
            6   O1a O    18.0177  -21.5857
            7   N4y N    18.0242  -17.3739
            8   C8x C    16.8124  -18.0726
            9   C1b C    18.0242  -15.9828
            10  C1c C    16.8831  -15.1365
            11  C6a C    16.8766  -13.7262
            12  N1a N    15.6009  -15.6045
            13  O6a O    15.7355  -12.9250
            14  O6a O    18.1844  -13.2646
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     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
            14    7   8 2


entry: C04447
name: --- - 3-Carboxy-4-methoxy-N-methyl-2-pyridone
formula: C8H9NO4
kcf:
ATOM        13
            1   C8y C    18.0445  -16.8432
            2   C8y C    16.8200  -16.1446
            3   C8y C    18.0445  -18.2538
            4   C6a C    19.2495  -16.1381
            5   C8x C    15.6148  -16.8432
            6   O2a O    16.8200  -14.7471
            7   N4y N    16.8200  -18.9652
            8   O5x O    19.2560  -18.9461
            9   O6a O    20.4548  -16.8369
            10  O6a O    19.2432  -14.7471
            11  C8x C    15.6148  -18.2538
            12  C1a C    15.6082  -14.0545
            13  C1a C    16.8200  -20.3564
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  11 1


entry: C04448
name: --- - 3-Hydroxymethyl ceph-3-em-4-carboxylate
formula: C9H8N2O5SR2
kcf:
ATOM        19
            1   N1y N     4.3792  -12.1583
            2   C1y C     4.3861  -11.3370
            3   C5x C     3.5578  -12.1652
            4   C2y C     5.0937  -12.5797
            5   C1z C     3.5578  -11.3370
            6   S2x S     5.1041  -10.9301
            7   O5x O     2.9709  -12.7522
            8   C2y C     5.8116  -12.1686
            9   C6a C     5.0903  -13.4081
            10  N1b N     2.9675  -10.7466
            11  C1x C     5.8151  -11.3439
            12  O6a O     4.3689  -13.8184
            13  O6a O     5.8047  -13.8219
            14  C5a C     2.1667  -10.9645
            15  R   R     1.5839  -10.3776
            16  O5a O     1.9529  -11.7652
            17  R   R     3.5500  -10.5042
            18  C1b C     6.5282  -12.5888
            19  O1a O     7.2489  -12.1756
BOND        20
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 2
            5     4   8 2
            6     4   9 1
            7     5  10 1
            8     6  11 1
            9     9  12 1
            10    9  13 2
            11   10  14 1
            12   14  15 1
            13   14  16 2
            14    3   5 1
            15    8  11 1
            16    5  17 1 #Down
            17    1   2 1
            18    8  18 1
            19    1   3 1
            20   18  19 1


entry: C04451
name: --- - 4-Carboxy-2-hydroxyhexa-2,4-dienedioate
formula: C7H6O7
kcf:
ATOM        14
            1   C2c C    17.3823  -17.1830
            2   C2b C    18.5912  -17.8738
            3   C2b C    16.1797  -17.8738
            4   C6a C    17.3823  -15.7186
            5   C2c C    19.7938  -17.1830
            6   C6a C    14.9773  -17.1830
            7   O6a O    18.5212  -14.9578
            8   O6a O    16.2497  -14.9578
            9   C6a C    20.9964  -17.8738
            10  O1a O    19.7938  -15.8586
            11  O6a O    14.9773  -15.8586
            12  O6a O    13.7683  -17.8738
            13  O6a O    21.0348  -19.3834
            14  O6a O    22.2052  -17.1767
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13    9  14 2


entry: C04452
name: --- - 4-Nitrophenol-alpha-D-galactopyranoside
formula: C12H15NO8
kcf:
ATOM        21
            1   C1y C    16.7493  -15.8208
            2   C1y C    16.7493  -17.2241
            3   O2x O    15.5265  -15.1257
            4   O2a O    17.9659  -15.1257
            5   C1y C    15.5265  -17.9255
            6   O1a O    17.9659  -17.9255
            7   C1y C    14.3165  -15.8208
            8   C8y C    19.1758  -15.8274
            9   C1y C    14.3165  -17.2241
            10  O1a O    15.5265  -19.3223
            11  C1b C    13.1129  -15.1257
            12  C8x C    19.1758  -17.2304
            13  C8x C    20.3795  -15.1323
            14  O1a O    13.1129  -17.9255
            15  O1a O    12.0445  -16.0269
            16  C8x C    20.3795  -17.9384
            17  C8x C    21.5960  -15.8274
            18  C8y C    21.5960  -17.2304
            19  N2b N    22.8060  -17.9255 #+
            20  O3a O    24.3659  -17.0204
            21  O0  O    22.8124  -19.5451 #-
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Up
            14   11  15 1
            15   12  16 2
            16   13  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21    7   9 1
            22   17  18 2


entry: C04453
name: --- - 4alpha-Methyl-5alpha-cholest-7-en-3-one
formula: C28H46O
kcf:
ATOM        29
            1   C2y C    17.5524  -18.2739
            2   C1y C    16.2823  -17.5863
            3   C1y C    18.7588  -17.5738
            4   C2x C    17.5649  -19.6617
            5   C1z C    15.1645  -18.2865
            6   C1x C    16.3398  -16.1922
            7   C1z C    18.7652  -16.1797
            8   C1x C    21.1719  -17.5802
            9   C1x C    16.3646  -20.3495
            10  C1y C    15.1645  -19.6555
            11  C1x C    13.9705  -17.6052
            12  C1a C    14.9643  -17.0363
            13  C1x C    17.5462  -15.4921
            14  C1y C    19.9716  -15.4796
            15  C1a C    18.6513  -14.7483
            16  C1x C    21.1781  -16.1861
            17  C1y C    13.9705  -20.3556
            18  C1x C    12.7889  -18.2865
            19  C1c C    19.9780  -14.1232
            20  C5x C    12.7889  -19.6555
            21  C1a C    14.0280  -21.7122
            22  C1b C    21.1594  -13.4479
            23  C1a C    18.8027  -13.4418
            24  O5x O    11.6138  -20.3306
            25  C1b C    22.3347  -14.1294
            26  C1b C    22.3347  -15.4860
            27  C1c C    23.6911  -15.4860
            28  C1a C    24.3725  -14.3107
            29  C1a C    24.3725  -16.6674
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   19  22 1
            22   19  23 1
            23   20  24 2
            24   22  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    7  13 1
            30    9  10 1
            31   14  16 1
            32   18  20 1


entry: C04454
formula: C9H17N4O9P
name:
--- 
- 5-Amino-6-(5'-phosphoribitylamino)uracil
- 5-Amino-2,6-dioxy-4-(5'-phosphoribitylamino)pyrimidine
- 5-Amino-6-(5-phosphoribitylamino)uracil

kcf:
ATOM        23
            1   P1b P    -2.0448   -2.6552
            2   O2b O    -1.2966   -2.6586
            3   O1c O    -2.7966   -2.6552
            4   O1c O    -2.0448   -1.9035
            5   O3b O    -2.0483   -3.4034
            6   C1b C    -0.6448   -2.2828
            7   C1c C    -0.6448   -1.5345
            8   C1c C    -0.6448   -0.7828
            9   O1a O     0.1034   -1.5345
            10  C1c C    -0.6448   -0.0345
            11  O1a O     0.1034   -0.7828
            12  C1b C    -0.6448    0.7172
            13  O1a O     0.1034   -0.0345
            14  N1b N     0.0034    1.0931
            15  C8y C     0.8069    1.5035
            16  C8y C     0.8069    2.2621
            17  N4x N     1.4586    1.1207
            18  C8y C     1.4586    2.6379
            19  N1a N     0.1586    2.6379
            20  C8y C     2.1172    1.5035
            21  N4x N     2.1172    2.2621
            22  O5x O     1.4552    3.3862
            23  O5x O     2.7655    1.1310
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   20  23 2
            23   20  21 1


entry: C04456
name: --- - 6-Phospho-5-dehydro-2-deoxy-D-gluconate - 5-Dehydro-2-deoxy-D-gluconate 6-phosphate
formula: C6H11O9P
kcf:
ATOM        16
            1   C1c C    19.3245  -17.2758
            2   C5a C    19.3245  -18.6658
            3   C1c C    19.3245  -15.9371
            4   O1a O    20.7145  -17.2758
            5   C1b C    19.3245  -20.0620
            6   O5a O    20.7145  -18.6658
            7   C1b C    19.7089  -14.4896
            8   O1a O    17.9283  -15.9371
            9   O2b O    18.1140  -20.7603
            10  C6a C    19.3245  -13.0933
            11  P1b P    16.7241  -20.7603
            12  O6a O    20.5288  -12.4015
            13  O6a O    18.1140  -12.4015
            14  O1c O    15.3278  -20.7603
            15  O1c O    16.7241  -19.3640
            16  O3b O    16.7177  -22.1502
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 1
            15   11  16 2


entry: C04457
name: --- - D-Alanyl-alanyl-poly(glycerolphosphate)
formula: C9H19N2O8P(C3H7O5P)n
kcf:
ATOM        29
            1   O7a O    -1.6207    1.3621
            2   C7a C    -1.6172    2.1621
            3   P1b P    -0.3034    1.3621
            4   C1c C    -2.2966    2.6207
            5   O7a O    -0.9759    2.6448
            6   O2b O    -0.2897    0.4586
            7   O1c O     0.5034    1.3621
            8   O3b O    -0.3034    2.1724
            9   N1b N    -3.3034    2.1586
            10  C1a C    -2.2966    3.4138
            11  C1b C     0.4069    0.0586
            12  C5a C    -3.9724    2.6345
            13  C1c C     0.4069   -0.7483
            14  C1c C    -4.7448    2.3655
            15  O5a O    -3.9724    3.4414
            16  C1b C     1.0862   -1.1690
            17  O1a O    -0.2931   -1.1483
            18  C1a C    -5.4241    2.8276
            19  N1a N    -4.7517    1.5759
            20  O2b O     1.0862   -2.0966
            21  P1b P     2.4586   -2.0862
            22  O2b O     3.2621   -2.0828
            23  O1c O     2.4586   -1.2828
            24  O3b O     2.4586   -2.8966
            25  C1b C     3.9621   -2.4862
            26  C1c C     3.9621   -3.2966
            27  C1b C     4.6586   -3.7000
            28  O1a O     3.2621   -3.7000
            29  O1a O     4.6552   -4.5034
BOND        28
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1 #Down
            9     4  10 1
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   16  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1


entry: C04458
name: --- - Dihydrostreptomycin 6,3''-bis-phosphate
formula: C21H43N7O18P2
kcf:
ATOM        48
            1   C1y C    -0.6034   -0.2517
            2   C1y C    -0.3862    0.4241
            3   O2a O     0.4276   -1.5310
            4   C1z C    -1.3138   -0.2517
            5   O2a O     0.2690    0.9897
            6   O2x O    -0.9621    0.8345
            7   C1y C     0.0138   -2.7034
            8   C1y C    -1.5276    0.4241
            9   C1b C    -2.0138   -0.5345
            10  O1a O    -1.5069   -0.9310
            11  C1y C     0.2724    1.6897
            12  C1y C     0.3759   -3.3172
            13  O2x O    -0.6966   -2.7138
            14  C1a C    -2.1966    0.6448
            15  O1a O    -2.5690   -0.1000
            16  C1y C    -0.3379    2.0483
            17  C1y C     0.8897    2.0483
            18  C1y C     0.0241   -3.9414
            19  N1b N     1.3310   -3.1966
            20  C1y C    -1.0448   -3.3276
            21  C1y C    -0.3379    2.7621
            22  N1b N    -1.1552    1.6655
            23  C1y C     0.8897    2.7621
            24  O1a O     1.5000    1.7000
            25  C1y C    -0.6828   -3.9414
            26  O2b O     0.3828   -4.5483
            27  C1a C     2.0621   -2.6586
            28  C1b C    -1.7483   -3.3345
            29  C1y C     0.2724    3.1138
            30  O1a O    -0.8483    3.3241
            31  C2c C    -1.7621    2.0207
            32  O2b O     1.6690    3.0586
            33  O1a O    -1.0310   -4.5517
            34  P1b P     1.0862   -4.5483
            35  O1a O    -2.1483   -2.8345
            36  N1b N     0.2690    3.8172
            37  N1a N    -1.7586    2.7241
            38  N2a N    -2.3724    1.6724
            39  P1b P     2.3724    3.0586
            40  O1c O     1.7897   -4.5483
            41  O1c O     1.0862   -3.8414
            42  O3b O     1.0862   -5.2517
            43  C2c C     0.8793    4.1724
            44  O1c O     3.0759    3.0586
            45  O1c O     2.3759    3.7310
            46  O3b O     2.3724    2.3552
            47  N1a N     1.3552    3.8759
            48  N2a N     0.8759    4.8759
BOND        50
            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     4   9 1 #Up
            9     4  10 1
            10   11   5 1 #Down
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14    9  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1 #Down
            28   21  29 1
            29   21  30 1 #Down
            30   22  31 1
            31   23  32 1 #Down
            32   25  33 1 #Up
            33   26  34 1
            34   28  35 1
            35   29  36 1 #Up
            36   31  37 1
            37   31  38 2
            38   32  39 1
            39   34  40 1
            40   34  41 1
            41   34  42 2
            42   36  43 1
            43   39  44 1
            44   39  45 1
            45   39  46 2
            46   43  47 1
            47   43  48 2
            48    6   8 1
            49   20  25 1
            50   23  29 1


entry: C04459
name: --- - Glucuronoxylan 4-O-methyl-D-glucuronate
formula: (C6H7O7R)n
kcf:
ATOM        16
            1   C1y C    -0.5103   -0.3586
            2   C1y C     0.2034   -0.7724
            3   C1y C    -0.5103    0.4586
            4   O1a O    -1.2103   -0.7724
            5   C1y C     0.9207   -0.3586
            6   O2a O     0.2034   -1.5897
            7   O2x O     0.2034    0.8724
            8   C6a C    -1.1276    0.9966
            9   Z   *    -2.5241   -0.7724
            10  C1y C     0.9207    0.4586
            11  O1a O     1.6276   -0.7724
            12  R   R    -0.5069   -2.0035
            13  O6a O    -1.1103    1.8862
            14  O6a O    -1.9035    0.7310
            15  O1a O     1.6276    0.8724
            16  Z   *     2.9517    0.8724
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1


entry: C04461
name: --- - N-Acetyl-D-glucosamine 1,6-bisphosphate
formula: C8H17NO12P2
kcf:
ATOM        23
            1   C1y C    19.1357  -17.2441
            2   C1y C    19.1357  -18.6355
            3   O2x O    17.9277  -16.5545
            4   O2b O    20.3249  -16.5545
            5   C1y C    17.9277  -19.3377
            6   N1b N    20.3602  -19.4832
            7   C1y C    16.7385  -17.2441
            8   P1b P    20.3249  -15.1757
            9   C1y C    16.7385  -18.6355
            10  O1a O    17.9277  -20.7165
            11  C5a C    21.9693  -18.7937
            12  C1b C    15.5431  -16.5545
            13  O1c O    18.9459  -15.1757
            14  O1c O    21.6973  -15.1693
            15  O3b O    20.3249  -13.7969
            16  O1a O    15.5431  -19.3186
            17  C1a C    23.1585  -19.4832
            18  O5a O    21.9631  -17.4148
            19  O2b O    14.9958  -15.6020
            20  P1b P    13.6168  -15.6084
            21  O1c O    13.6232  -16.9872
            22  O1c O    12.2442  -15.6084
            23  O3b O    13.6168  -14.2358
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    7   9 1


entry: C04462
formula: C11H15NO8
name:
--- 
- N-Succinyl-2-L-amino-6-oxoheptanedioate
- N-Succinyl-L-2-amino-6-oxoheptanedioate
- N-Succinyl-L-2-amino-6-oxopimelate
- N-Succinyl-2-amino-6-oxo-L-pimelic acid
- N-Succinyl-epsilon-keto-L-aminopimelic acid
- (S)-2-(Succinylamino)-6-oxoheptanedioate

kcf:
ATOM        20
            1   C1c C     6.0721  -11.7100
            2   N1b N     6.0721  -12.5376
            3   C1b C     5.3583  -11.2962
            4   C6a C     6.7893  -11.2962
            5   C5a C     6.7893  -12.9549
            6   C1b C     4.6376  -11.7100
            7   O6a O     7.5100  -11.7100
            8   O6a O     6.7893  -10.4652
            9   C1b C     7.5100  -12.5376
            10  O5a O     6.7893  -13.7824
            11  C1b C     3.9204  -11.2962
            12  C1b C     8.2273  -12.9549
            13  C5a C     3.2031  -11.7100
            14  C6a C     8.9480  -12.5376
            15  C6a C     2.4824  -11.2962
            16  O5a O     3.2031  -12.5342
            17  O6a O     9.6652  -12.9549
            18  O6a O     8.9480  -11.7100
            19  O6a O     1.7652  -11.7100
            20  O6a O     2.4824  -10.4721
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 2


entry: C04465
name: --- - alpha,alpha'-Trehalose 6,6'-bismycolate
formula: C76H142O15
kcf:
ATOM        91
            1   C1c C    16.8145  -12.4538
            2   C1b C    17.5289  -12.0413
            3   C1b C    18.2434  -12.4538
            4   C1b C    18.9579  -12.0413
            5   C1b C    19.6724  -12.4538
            6   C1b C    20.3868  -12.0413
            7   C1b C    21.1013  -12.4538
            8   C1b C    21.8158  -12.0413
            9   C2b C    22.5302  -12.4538
            10  C2b C    23.2447  -12.0413
            11  C1b C    23.9592  -12.4538
            12  C1b C    24.6736  -12.0413
            13  C1b C    25.3881  -12.4538
            14  C1b C    26.1026  -12.0413
            15  C1b C    26.8171  -12.4538
            16  C1a C    27.5315  -12.0413
            17  C1b C    17.7253  -11.2293
            18  C1b C    18.4397  -10.8168
            19  C1b C    19.1542  -11.2293
            20  C1b C    19.8687  -10.8168
            21  C1b C    20.5832  -11.2293
            22  C1b C    21.2976  -10.8168
            23  C1b C    22.0121  -11.2293
            24  C1b C    22.7266  -10.8168
            25  C1b C    23.4410  -11.2293
            26  C1b C    24.1555  -10.8168
            27  C1b C    24.8700  -11.2293
            28  C1a C    25.5844  -10.8168
            29  C1b C    16.8767  -10.7898
            30  C1b C     5.5238  -10.8450
            31  C1b C     4.8094  -10.4325
            32  C1b C     4.0949  -10.8450
            33  C1b C     3.3804  -10.4325
            34  C1b C     2.6660  -10.8450
            35  C1b C     1.9515  -10.4325
            36  C2b C     1.2370  -10.8450
            37  C2b C     0.5225  -10.4325
            38  C1b C    -0.1919  -10.8450
            39  C1b C    -0.9064  -10.4325
            40  C1b C    -1.6209  -10.8450
            41  C1b C    -2.3353  -10.4325
            42  C1b C    -3.0498  -10.8450
            43  C1a C    -3.7643  -10.4325
            44  C1b C     6.2374  -10.4313
            45  C1b C     9.2642   -9.6208
            46  C1b C     9.9787   -9.2083
            47  C1b C    10.6931   -9.6208
            48  C1b C    11.4076   -9.2083
            49  C1b C    12.1221   -9.6208
            50  C1b C    12.8366   -9.2083
            51  C1b C    13.5510   -9.6208
            52  C1b C    14.2655   -9.2083
            53  C1b C    14.9800   -9.6208
            54  C1b C    15.6944   -9.2083
            55  C1b C    16.4089   -9.6208
            56  C1a C    17.1234   -9.2083
            57  C1y C    10.4775  -12.8720
            58  O2a O    11.1811  -12.4538
            59  O2x O     9.7626  -12.4613
            60  C1y C    10.4775  -13.6891
            61  C1y C    11.8884  -12.0583
            62  C1y C     9.0589  -12.8720
            63  C1y C     9.7626  -14.1031
            64  O1a O    11.1811  -14.0962
            65  O2x O    12.5887  -12.4724
            66  C1y C    11.8884  -11.2371
            67  C1y C     9.0589  -13.6891
            68  C1b C     8.3586  -12.4613
            69  O1a O     9.7737  -15.0820
            70  C1y C    13.2992  -12.0583
            71  C1y C    12.5887  -10.8341
            72  O1a O    11.1846  -10.8341
            73  O1a O     8.3586  -14.0962
            74  O7a O     8.3586  -11.6587
            75  C1y C    13.2992  -11.2371
            76  C1b C    14.0072  -12.4613
            77  O1a O    12.5887  -10.0204
            78  C7a C     8.3586  -10.8451
            79  O1a O    14.1538  -10.7462
            80  O7a O    14.7109  -12.0549
            81  C1c C     7.6548  -10.4421
            82  O7a O     9.0589  -10.4421
            83  C7a C    15.4147  -12.4538
            84  C1c C     6.9512  -10.8451
            85  C1b C     7.6548   -9.6242
            86  C1c C    16.1108  -12.0549
            87  O7a O    15.4147  -13.2716
            88  O1a O     6.9512  -11.6587
            89  C1b C     8.4284   -9.1811
            90  C1b C    16.1108  -11.2371
            91  O1a O    16.8145  -13.2716
BOND        92
            1     1   2 1
            2    47  48 1
            3    24  25 1
            4    48  49 1
            5    12  13 1
            6    49  50 1
            7    25  26 1
            8    50  51 1
            9     6   7 1
            10   51  52 1
            11   26  27 1
            12   52  53 1
            13   29  17 1
            14   53  54 1
            15   13  14 1
            16   54  55 1
            17   27  28 1
            18   55  56 1
            19    3   4 1
            20   14  15 1
            21   30  44 1
            22    7   8 1
            23   30  31 1
            24   15  16 1
            25   31  32 1
            26   32  33 1
            27    8   9 1
            28   33  34 1
            29   17  18 1
            30   34  35 1
            31    4   5 1
            32   35  36 1
            33   18  19 1
            34   36  37 2
            35    9  10 2
            36   37  38 1
            37   19  20 1
            38   38  39 1
            39    2   3 1
            40   39  40 1
            41   20  21 1
            42   40  41 1
            43   10  11 1
            44   41  42 1
            45   21  22 1
            46   42  43 1
            47    5   6 1
            48   22  23 1
            49   11  12 1
            50   45  46 1
            51   23  24 1
            52   46  47 1
            53   57  58 1 #Down
            54   57  59 1
            55   57  60 1
            56   61  58 1 #Up
            57   59  62 1
            58   60  63 1
            59   60  64 1 #Down
            60   61  65 1
            61   61  66 1
            62   62  67 1
            63   62  68 1 #Up
            64   63  69 1 #Up
            65   65  70 1
            66   66  71 1
            67   66  72 1 #Up
            68   67  73 1 #Down
            69   68  74 1
            70   70  75 1
            71   70  76 1 #Down
            72   71  77 1 #Down
            73   74  78 1
            74   75  79 1 #Up
            75   76  80 1
            76   78  81 1
            77   78  82 2
            78   80  83 1
            79   81  84 1
            80   81  85 1
            81   83  86 1
            82   83  87 2
            83   84  88 1
            84   85  89 1
            85   86   1 1
            86   86  90 1
            87   89  45 1
            88    1  91 1
            89   90  29 1
            90   63  67 1
            91   71  75 1
            92   84  44 1


entry: C04466
name: --- - alpha-2,8-Linked polymer of sialic acid
formula: OR(C9H12NO7R3)n
kcf:
ATOM        23
            1   C1y C     4.9781  -11.5565
            2   C1y C     4.9781  -12.3875
            3   C1c C     4.2574  -11.1461
            4   O2x O     5.6988  -11.1461
            5   C1y C     5.6988  -12.8047
            6   N1b N     4.2574  -12.8047
            7   C1c C     3.5367  -11.5496
            8   O1a O     4.2505  -10.3116
            9   C1z C     6.4126  -11.5565
            10  C1x C     6.4126  -12.3875
            11  O2a O     5.6988  -13.6323
            12  R   R     4.0402  -13.6047
            13  C1b C     3.5298  -12.3772
            14  O2a O     2.5161  -11.1358
            15  C6a C     6.8195  -10.8358
            16  O1a O     7.2402  -11.5565
            17  R   R     6.1057  -14.3461
            18  O2a O     2.8092  -12.7910
            19  R   R     1.6850  -11.1358
            20  O6a O     6.4023  -10.1151
            21  O6a O     7.6471  -10.8358
            22  Z   *     8.4402  -11.5565
            23  R   R     1.9816  -12.7910
BOND        23
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            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 #Up
            15    9  16 1
            16   11  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   16  22 1
            22   18  23 1
            23    9  10 1


entry: C04467
name: --- - alpha-L-Fucosyl-1,2-beta-D-galactosyl-R
formula: C12H21O10R
kcf:
ATOM        23
            1   C1y C    17.3315  -15.8192
            2   C1y C    17.3315  -14.4124
            3   O2a O    18.5455  -16.5129
            4   C1y C    16.1110  -16.5129
            5   O2x O    16.1110  -13.7187
            6   O2a O    18.5391  -13.7187
            7   C1y C    19.7531  -17.2194
            8   C1y C    14.8970  -15.8192
            9   O1a O    16.1110  -17.9068
            10  C1y C    14.8970  -14.4189
            11  R   R    19.7468  -14.4189
            12  C1y C    19.7531  -18.6262
            13  O2x O    20.9800  -16.5194
            14  O1a O    13.7022  -16.5129
            15  C1b C    13.7022  -13.7187
            16  C1y C    20.9800  -19.3456
            17  O1a O    18.5391  -19.3265
            18  C1y C    22.1876  -17.2194
            19  O1a O    12.6296  -14.6180
            20  C1y C    22.1876  -18.6262
            21  O1a O    20.9800  -20.7396
            22  C1a C    23.3953  -16.5194
            23  O1a O    23.4016  -19.3199
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   10  15 1 #Up
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   18  22 1 #Up
            22   20  23 1 #Up
            23    8  10 1
            24   18  20 1


entry: C04468
name: --- - (+)-cis-3,4-Dihydrophenanthrene-3,4-diol - cis-3,4-Dihydroxy-3,4-dihydrophenanthrene
formula: C14H12O2
kcf:
ATOM        16
            1   C8x C     5.4246  -14.0375
            2   C8x C     6.1366  -13.6250
            3   C8y C     5.4225  -12.3910
            4   C8y C     6.1348  -12.8030
            5   C2x C     6.8478  -12.3922
            6   C2x C     6.8485  -11.5693
            7   C1y C     6.1362  -11.1573
            8   C1y C     5.4232  -11.5681
            9   C8y C     4.7084  -13.6250
            10  C8y C     4.7084  -12.8000
            11  C8x C     3.9939  -12.3875
            12  C8x C     3.2794  -12.8000
            13  C8x C     3.2794  -13.6250
            14  C8x C     3.9939  -14.0375
            15  O1a O     4.7091  -11.1550
            16  O1a O     6.1369  -10.3323
BOND        18
            1     9   1 1
            2     1   2 2
            3     2   4 1
            4     3  10 1
            5     3   4 2
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14   9 1
            12    4   5 1
            13    5   6 2
            14    6   7 1
            15    7   8 1
            16    8  15 1 #Up
            17    8   3 1
            18    7  16 1 #Up


entry: C04469
name: --- - (+/-)-2-(4'-Isobutylphenyl)propionitrile
formula: C13H17N
kcf:
ATOM        14
            1   C8y C    19.0270  -15.9964
            2   C8x C    19.7415  -17.2064
            3   C8x C    17.6304  -15.9964
            4   C1b C    19.7286  -14.7801
            5   C8x C    19.0336  -18.4162
            6   C8x C    16.9354  -17.2127
            7   C1c C    21.1251  -14.7735
            8   C8y C    17.6304  -18.4162
            9   C1a C    21.8203  -13.5572
            10  C1a C    21.8266  -15.9835
            11  C1c C    16.9290  -19.6262
            12  C3b C    15.5324  -19.6262
            13  C1a C    17.6304  -20.8427
            14  N3a N    14.1294  -19.6262
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 3
            14    6   8 2


entry: C04471
name: --- - (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate
formula: C6H8O6
kcf:
ATOM        12
            1   C1c C    17.3889  -17.5676
            2   C1b C    18.6055  -16.8724
            3   C1c C    16.1786  -16.8724
            4   O1a O    17.3889  -19.0409
            5   C5a C    19.8158  -17.5676
            6   C4a C    14.9685  -17.5676
            7   O1a O    16.1786  -15.4691
            8   C6a C    21.0260  -16.8724
            9   O5a O    19.8158  -19.0409
            10  O4a O    13.7517  -16.8724
            11  O6a O    22.2427  -17.5676
            12  O6a O    21.0260  -15.4691
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    8  11 1
            11    8  12 2


entry: C04475
formula: C6H12NO7PR2
name:
--- 
- 1-Alkyl-2-acylglycerophosphoethanolamine
- 1-Radyl-2-acyl-sn-glycero-3-phosphoethanolamine
- 1-Organyl-2-acyl-sn-glycero-3-phosphoethanolamine
- O-1-Alkyl-2-acyl-sn-glycero-3-phosphoethanolamine
- 2-Acyl-1-alkyl-sn-glycero-3-phosphoethanolamine

kcf:
ATOM        17
            1   C1c C    -1.0690    0.3138
            2   C1b C    -1.0690   -0.5172
            3   O7a O    -0.3483    0.7310
            4   C1b C    -1.7862    0.7310
            5   O2b O    -0.3483   -0.9276
            6   C7a C    -0.3483    1.5586
            7   O2a O    -1.7862    1.5586
            8   P1b P     0.4759   -0.9241
            9   O7a O    -1.0690    1.9690
            10  R   R     0.3690    1.9690
            11  R   R    -2.5069    1.9724
            12  O2b O     1.3069   -0.9241
            13  O1c O     0.4759   -0.0966
            14  O3b O     0.4759   -1.7552
            15  C1b C     1.7172   -1.6448
            16  C1b C     2.5483   -1.6448
            17  N1a N     2.9655   -2.3621
BOND        16
            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 2
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1


entry: C04476
name: --- - 1-Alkyl-sn-glycero-3-phosphoethanolamine
formula: C5H13NO6PR
kcf:
ATOM        14
            1   O2b O    16.9954  -18.4776
            2   P1b P    18.3859  -18.4712
            3   C1b C    15.7789  -17.7759
            4   O2b O    19.7891  -18.4712
            5   O1c O    18.3794  -17.0679
            6   O3b O    18.3859  -19.8679
            7   C1c C    15.7789  -16.3792
            8   C1b C    20.4843  -19.6812
            9   C1b C    14.5687  -15.6775
            10  O1a O    16.9954  -15.6775
            11  C1b C    21.8875  -19.6812
            12  O2a O    14.5687  -14.2743
            13  N1a N    22.5892  -20.8980
            14  R   R    13.3587  -13.5792
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1


entry: C04477
formula: C6H16O18P4
name:
--- 
- 1D-myo-Inositol 1,3,4,6-tetrakisphosphate
- D-myo-Inositol 1,3,4,6-tetrakisphosphate
- Inositol 1,3,4,6-tetrakisphosphate

kcf:
ATOM        28
            1   P1b P    -2.2552   -0.0069
            2   O2b O    -1.5069   -0.0103
            3   O1c O    -3.0069   -0.0069
            4   O1c O    -2.2552    0.7414
            5   O3b O    -2.2586   -0.7586
            6   C1y C    -0.7552   -0.0069
            7   C1y C    -0.3793    0.6552
            8   C1y C    -0.3690   -0.6552
            9   C1y C     0.3828    0.6621
            10  O2b O    -0.7586    1.2966
            11  C1y C     0.3793   -0.6517
            12  O1a O    -0.7379   -1.3103
            13  C1y C     0.7552    0.0069
            14  O1a O     0.7552    1.3103
            15  P1b P    -0.7552    2.0448
            16  O2b O     0.7586   -1.2966
            17  O2b O     1.5035    0.0069
            18  O1c O    -1.5069    2.0448
            19  O1c O    -0.7552    2.7966
            20  O3b O    -0.0069    2.0414
            21  P1b P     0.7552   -2.0448
            22  P1b P     2.2517    0.0069
            23  O1c O     1.5069   -2.0483
            24  O1c O     0.0069   -2.0448
            25  O3b O     0.7517   -2.7966
            26  O1c O     3.0035    0.0034
            27  O1c O     2.2552    0.7586
            28  O3b O     2.2483   -0.7414
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   11  16 1 #Up
            16   13  17 1 #Down
            17   15  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 2
            25   22  26 1
            26   22  27 1
            27   22  28 2
            28   11  13 1


entry: C04478
name: --- - 3-Deoxy-D-manno-octulosonate 8-phosphate - 2-Dehydro-3-deoxy-D-octonate 8-phosphate
formula: C8H15O11P
kcf:
ATOM        20
            1   C1y C    18.8370  -16.6627
            2   O2x O    20.0554  -15.9691
            3   C1y C    18.8370  -18.0678
            4   C1c C    17.6244  -15.9634
            5   C1z C    21.2679  -16.6627
            6   C1y C    20.0554  -18.7673
            7   O1a O    17.6244  -18.7730
            8   C1b C    16.4179  -16.6570
            9   O1a O    17.6244  -14.5700
            10  C1x C    21.2679  -18.0678
            11  C6a C    22.2531  -15.6660
            12  O1a O    22.5445  -17.1642
            13  O1a O    20.0554  -20.1721
            14  O2b O    15.2052  -15.9634
            15  O6a O    23.6112  -16.0215
            16  O6a O    21.8741  -14.3136
            17  P1b P    13.8121  -15.9634
            18  O1c O    12.4131  -15.9517
            19  O1c O    13.7771  -17.3565
            20  O3b O    13.7771  -14.5643
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Either
            11    5  12 1
            12    6  13 1 #Up
            13    8  14 1
            14   11  15 1
            15   11  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20    6  10 1


entry: C04479
name: --- - 2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate
formula: C9H10O6
kcf:
ATOM        15
            1   C5a C    16.8297  -16.8918
            2   C2b C    18.0392  -17.5931
            3   C1b C    15.6138  -17.5931
            4   O5a O    16.8297  -15.4959
            5   C2b C    19.2487  -16.8918
            6   C1b C    14.4043  -16.8918
            7   C2b C    20.4646  -17.5931
            8   C6a C    13.1884  -17.5931
            9   C2c C    21.6741  -16.8918
            10  O6a O    11.9789  -16.8918
            11  O6a O    13.1884  -18.9956
            12  C6a C    22.8834  -17.5931
            13  O1a O    21.6741  -15.4959
            14  O6a O    22.8834  -18.9956
            15  O6a O    24.0995  -16.8918
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 2


entry: C04480
name: --- - 3-Carboxy-2-hydroxymuconate semialdehyde
formula: C7H6O6
kcf:
ATOM        13
            1   C2c C    18.0016  -17.0753
            2   C2c C    19.4750  -16.1756
            3   C2b C    18.0016  -18.7407
            4   C6a C    16.9223  -16.2154
            5   C6a C    20.6359  -16.8781
            6   O1a O    19.4518  -14.7830
            7   C2b C    16.5456  -19.5820
            8   O6a O    16.9750  -14.7996
            9   O6a O    15.8198  -16.8305
            10  O6a O    20.6359  -18.1371
            11  O6a O    21.7268  -16.2398
            12  C4a C    15.4547  -18.9495
            13  O4a O    14.3638  -19.5877
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   12  13 2


entry: C04482
name: --- - 3-Phosphatidyl-1'-(3'-O-L-lysyl)glycerol
formula: C14H25N2O11PR2
kcf:
ATOM        30
            1   P1b P    15.1647  -18.9908
            2   O2b O    13.7649  -18.9908
            3   O2b O    16.5645  -18.9908
            4   O1c O    15.1647  -20.3906
            5   O3b O    15.1647  -17.5910
            6   C1b C    12.3651  -18.9908
            7   C1b C    17.9643  -18.9908
            8   C1c C    12.3651  -17.5910
            9   C1c C    17.9643  -17.5910
            10  O7a O    10.9653  -17.5910
            11  C1b C    12.3651  -16.1912
            12  C1b C    17.9643  -16.1912
            13  O1a O    19.3641  -17.5910
            14  C7a C     9.5655  -17.5910
            15  O7a O    13.7649  -16.1912
            16  O7a O    19.3641  -16.1912
            17  O7a O     9.5655  -16.1912
            18  R   R     8.1656  -17.5910
            19  C7a C    15.1647  -16.1912
            20  O7a O    15.1647  -14.7913
            21  R   R    16.5645  -16.1912
            22  C7a C    20.5772  -15.4912
            23  C1c C    21.7903  -16.1912
            24  C1b C    23.0036  -15.4912
            25  C1b C    24.2167  -16.1912
            26  C1b C    25.4298  -15.4912
            27  C1b C    26.6431  -16.1912
            28  O7a O    20.5772  -14.0914
            29  N1a N    21.7903  -17.5910
            30  N1a N    27.8562  -15.4912
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   19  20 2
            20   19  21 1
            21   16  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   22  28 2
            28   23  29 1 #Down
            29   27  30 1


entry: C04483
formula: C24H40O4
name:
--- 
- 3alpha,12alpha-Dihydroxy-5beta-cholanate
- Deoxycholic acid
- Deoxycholate
- 3alpha,12alpha-Dihydroxy-5beta-cholanic acid

kcf:
ATOM        28
            1   C1y C    17.4643  -18.9143
            2   C1y C    18.6621  -18.2948
            3   C1y C    16.2842  -18.2308
            4   C1x C    17.4643  -20.2815
            5   C1z C    18.6798  -16.8752
            6   C1x C    20.9876  -18.2541
            7   C1z C    15.0804  -18.9143
            8   C1x C    16.2842  -16.8576
            9   C1x C    16.2842  -20.9593
            10  C1y C    19.8542  -16.2266
            11  C1y C    17.4643  -16.1798
            12  C1a C    18.2072  -15.5137
            13  C1x C    20.9993  -16.9103
            14  C1y C    15.0687  -20.2641
            15  C1x C    13.9060  -18.2308
            16  C1a C    15.0804  -17.5354
            17  C1c C    19.8776  -14.8653
            18  O1a O    17.0327  -15.2326
            19  C1x C    13.8886  -20.9419
            20  C1x C    12.7024  -18.9143
            21  C1b C    21.0637  -14.1992
            22  C1a C    18.6915  -13.8660
            23  C1y C    12.6848  -20.2641
            24  C1b C    22.2322  -14.9003
            25  O1a O    11.4813  -20.9419
            26  C6a C    23.4242  -14.2341
            27  O6a O    24.5927  -14.9352
            28  O6a O    23.4417  -12.8728
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   11  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   17  22 1 #Down
            22   19  23 1
            23   21  24 1
            24   23  25 1 #Down
            25   24  26 1
            26   26  27 1
            27   26  28 2
            28    8  11 1
            29    9  14 1
            30   10  13 1
            31   20  23 1


entry: C04484
formula: C7H6O6
name:
--- 
- 4-Carboxy-2-hydroxymuconate semialdehyde
- 4-Carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde

kcf:
ATOM        13
            1   C2c C    -0.6034    0.4138
            2   C2b C    -0.6034   -0.4138
            3   C2b C     0.1103    0.8241
            4   C6a C    -1.3172    0.8241
            5   C2c C     0.1103   -0.8241
            6   C4a C     0.8241    0.4138
            7   O6a O    -1.3172    1.6483
            8   O6a O    -2.0345    0.4138
            9   C6a C     0.8241   -0.4138
            10  O1a O     0.1103   -1.6517
            11  O4a O     1.5379    0.8241
            12  O6a O     1.5379   -0.8241
            13  O6a O     0.8172   -1.2345
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2


entry: C04485
name: --- - 5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene
formula: C14H12O2S2
kcf:
ATOM        18
            1   C8y C    21.3201  -17.5796
            2   C8y C    22.6123  -17.5796
            3   S2x S    20.1892  -18.2257
            4   C8x C    21.3201  -16.2754
            5   C8x C    22.6123  -16.2754
            6   S2x S    23.7310  -18.2257
            7   C8y C    19.0705  -17.5796
            8   C8x C    19.0705  -16.2754
            9   C8x C    24.8617  -16.2754
            10  C8x C    24.8617  -17.5796
            11  C3b C    17.9457  -18.2257
            12  C3b C    16.8150  -17.5737
            13  C1b C    15.6902  -18.2257
            14  C1b C    14.5654  -17.5737
            15  O7a O    13.4347  -18.2198
            16  C7a C    12.3099  -17.5676
            17  C1a C    12.3160  -16.2693
            18  O7a O    11.1853  -18.2198
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 3
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18    7   8 2
            19    9  10 2


entry: C04486
name: --- - 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene
formula: C12H10OS2
kcf:
ATOM        15
            1   C8y C    20.1818  -17.5599
            2   C8y C    21.4621  -17.5599
            3   S2x S    19.0728  -18.2028
            4   C8x C    20.1818  -16.2736
            5   C8x C    21.4621  -16.2736
            6   S2x S    22.5653  -18.2028
            7   C8y C    17.9694  -17.5599
            8   C8x C    17.9694  -16.2736
            9   C8x C    23.6805  -16.2736
            10  C8x C    23.6805  -17.5599
            11  C3b C    16.8544  -18.2028
            12  C3b C    15.7452  -17.5539
            13  C1b C    14.6361  -18.1970
            14  C1b C    13.5209  -17.5539
            15  O1a O    12.4119  -18.1910
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 3
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    7   8 2
            16    9  10 2


entry: C04488
name: --- - 5-Methyl-5,6,7,8-tetrahydromethanopterin - 5-Methyltetrahydromethanopterin - 5-Methyl-H4MPT
formula: C31H47N6O16P
kcf:
ATOM        54
            1   C8y C     3.7585   -5.9283
            2   C8y C     3.7585   -5.0947
            3   N1x N     4.4822   -6.3409
            4   N5x N     3.0348   -6.3486
            5   N1y N     4.4788   -4.6703
            6   C8y C     3.0348   -4.6814
            7   C1y C     5.2142   -5.9318
            8   C8y C     2.3255   -5.9283
            9   C1y C     5.2066   -5.0871
            10  C1a C     4.4753   -3.8435
            11  N4x N     2.3255   -5.0947
            12  O5x O     3.0348   -3.8546
            13  C1a C     5.9268   -6.3375
            14  N1a N     1.6204   -6.3341
            15  C1c C     5.9158   -4.6737
            16  N1b N     6.6326   -5.0836
            17  C1a C     5.9345   -3.8691
            18  C8y C     7.3384   -4.6668
            19  C8x C     7.3384   -3.8290
            20  C8x C     8.0510   -5.0836
            21  C8x C     8.0510   -3.4198
            22  C8x C     8.7712   -4.6668
            23  C8y C     8.7712   -3.8290
            24  C1b C     9.4805   -3.4198
            25  C1c C    10.1973   -3.8255
            26  C1c C    10.9107   -3.4122
            27  O1a O    10.1973   -4.6482
            28  C1c C    11.6275   -3.8255
            29  O1a O    10.9107   -2.5897
            30  C1b C    12.3366   -3.4087
            31  O1a O    11.6275   -4.6447
            32  O2a O    13.0492   -3.8180
            33  C1y C    13.8318   -3.5622
            34  O2x O    14.5009   -4.0447
            35  C1y C    14.0917   -2.7839
            36  C1y C    15.1589   -3.5698
            37  C1y C    14.9142   -2.7839
            38  O1a O    13.6051   -2.1107
            39  C1b C    15.9456   -3.8255
            40  O1a O    15.4043   -2.1141
            41  O2b O    16.1059   -4.6336
            42  P1b P    16.9284   -4.6336
            43  O2b O    17.7552   -4.6336
            44  O1c O    16.9250   -3.8069
            45  O3b O    16.9250   -5.4527
            46  C1c C    18.5376   -4.8935
            47  C1b C    18.7022   -5.7016
            48  C6a C    19.1522   -4.3488
            49  C1b C    18.0918   -6.2462
            50  O6a O    19.9346   -4.6081
            51  O6a O    18.9876   -3.5443
            52  C6a C    18.2564   -7.0543
            53  O6a O    17.6342   -7.5990
            54  O6a O    19.0388   -7.3100
BOND        57
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1
            15   15  16 1
            16   15  17 1 #Up
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1 #Up
            27   26  28 1
            28   26  29 1 #Down
            29   28  30 1
            30   28  31 1 #Up
            31   30  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 #Down
            38   36  39 1 #Up
            39   37  40 1 #Down
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   42  44 1
            44   42  45 2
            45   43  46 1
            46   46  47 1
            47   46  48 1 #Down
            48   47  49 1
            49   48  50 1
            50   48  51 2
            51   49  52 1
            52   52  53 1
            53   52  54 2
            54    7   9 1
            55    8  11 1
            56   22  23 2
            57   36  37 1


entry: C04489
name: --- - 5-Methyltetrahydropteroyltri-L-glutamate
formula: C30H39N9O12
kcf:
ATOM        51
            1   N4x N    15.6100  -26.2500
            2   C8y C    15.6100  -27.6500
            3   N5x N    16.8224  -28.3500
            4   C8y C    18.0349  -27.6500
            5   C8y C    18.0349  -26.2500
            6   C8y C    16.8224  -25.5500
            7   N1x N    19.2473  -28.3500
            8   C1x C    20.4597  -27.6500
            9   C1y C    20.4597  -26.2500
            10  N1y N    19.2473  -25.5500
            11  N1a N    14.3976  -28.3500
            12  C1b C    21.6573  -25.5585
            13  N1b N    22.8456  -26.2445
            14  C8y C    24.0364  -25.5569
            15  C8x C    25.2260  -26.2437
            16  C8x C    26.4385  -25.5437
            17  C8y C    26.4385  -24.1437
            18  C8x C    25.2488  -23.4569
            19  C8x C    24.0364  -24.1569
            20  C1a C    19.2473  -24.1500
            21  O5x O    16.8224  -24.1502
            22  C5a C    27.6642  -23.4359
            23  N1b N    28.8720  -24.1331
            24  C1c C    30.0531  -23.4511
            25  O5a O    27.6639  -22.0501
            26  C1b C    31.2477  -24.1408
            27  C1b C    32.4353  -23.4550
            28  C5a C    33.6266  -24.1428
            29  N1b N    34.8159  -23.4560
            30  C1c C    36.0063  -24.1433
            31  C1b C    37.1961  -23.4563
            32  C6a C    30.0530  -22.0502
            33  O5a O    33.6267  -25.5497
            34  C6a C    36.0064  -25.5498
            35  C1b C    38.3862  -24.1435
            36  C5a C    39.5761  -23.4564
            37  N1b N    40.7662  -24.1435
            38  C1c C    41.9561  -23.4564
            39  C1b C    43.1462  -24.1435
            40  O5a O    39.5762  -22.0502
            41  C6a C    41.9562  -22.0502
            42  C1b C    44.3361  -23.4564
            43  C6a C    45.5262  -24.1435
            44  O6a O    46.7161  -23.4564
            45  O6a O    45.5263  -25.5498
            46  O6a O    28.8233  -21.3402
            47  O6a O    31.2481  -21.3600
            48  O6a O    43.1490  -21.3614
            49  O6a O    40.7242  -21.3387
            50  O6a O    37.1990  -26.2385
            51  O6a O    34.7742  -26.2614
BOND        53
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13    9  12 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   10  20 1
            23    6  21 2
            24   17  22 1
            25   22  23 1
            26   23  24 1
            27   22  25 2
            28   24  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   24  32 1 #Down
            35   28  33 2
            36   30  34 1 #Up
            37   31  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   36  40 2
            43   38  41 1 #Down
            44   39  42 1
            45   42  43 1
            46   43  44 2
            47   43  45 1
            48   32  46 2
            49   32  47 1
            50   41  48 1
            51   41  49 2
            52   34  50 1
            53   34  51 2


entry: C04491
name: --- - Cyanidin-3-rhamnoglucoside chloride - Cyanidin 3-rutinoside - Keracyanin
formula: C27H31O15. Cl
comment: see also: [CPD:C08620]
kcf:
ATOM        43
            1   X   Cl   20.8754  -11.9140 #-
            2   C8y C    22.1585  -14.5704
            3   C8y C    22.1526  -15.9628
            4   C8y C    23.3696  -13.8858
            5   O2x O    20.9649  -13.8624 #+
            6   C8x C    20.9532  -16.6473
            7   O2a O    23.5158  -16.7409
            8   C8x C    24.5572  -14.5878
            9   C8x C    23.3696  -12.5050
            10  C8y C    19.7538  -14.5587
            11  C8y C    19.7480  -15.9569
            12  C1y C    24.8555  -17.6418
            13  C8y C    25.7566  -13.9034
            14  C8x C    24.5747  -11.8206
            15  C8x C    18.5487  -13.8566
            16  C8y C    18.5487  -16.6415
            17  O2x O    24.8089  -19.0285
            18  C1y C    26.0842  -16.9925
            19  C8y C    25.7683  -12.5227
            20  O1a O    26.9560  -14.6055
            21  C8y C    17.3435  -14.5587
            22  C8x C    17.3435  -15.9569
            23  O1a O    18.5487  -17.9697
            24  C1y C    25.9848  -19.7655
            25  C1y C    27.2602  -17.7296
            26  O1a O    26.1368  -15.6118
            27  O1a O    26.9735  -11.8323
            28  O1a O    16.1382  -13.8566
            29  C1b C    25.9320  -21.1463
            30  C1y C    27.2076  -19.1162
            31  O1a O    28.4830  -17.0802
            32  O2a O    24.7737  -21.7898
            33  O1a O    28.3776  -19.8592
            34  C1y C    23.3870  -20.9357
            35  C1y C    22.1643  -21.5793
            36  O2x O    23.4398  -19.5492
            37  C1y C    21.0000  -20.8421
            38  O1a O    22.1174  -22.9600
            39  C1y C    22.2639  -18.8120
            40  C1y C    21.0468  -19.4673
            41  O1a O    19.7715  -21.4973
            42  C1a C    22.2465  -17.5653
            43  O1a O    19.9351  -18.8001
BOND        46
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     3   6 2
            5     3   7 1
            6     4   8 2
            7     4   9 1
            8     5  10 1
            9     6  11 1
            10   12   7 1 #Up
            11    8  13 1
            12    9  14 2
            13   10  15 1
            14   11  16 1
            15   12  17 1
            16   12  18 1
            17   13  19 2
            18   13  20 1
            19   15  21 2
            20   16  22 2
            21   16  23 1
            22   17  24 1
            23   18  25 1
            24   18  26 1 #Down
            25   19  27 1
            26   21  28 1
            27   24  29 1 #Up
            28   24  30 1
            29   25  31 1 #Up
            30   29  32 1
            31   30  33 1 #Down
            32   34  32 1 #Up
            33   34  35 1
            34   34  36 1
            35   35  37 1
            36   35  38 1 #Down
            37   36  39 1
            38   37  40 1
            39   37  41 1 #Down
            40   39  42 1 #Down
            41   40  43 1 #Up
            42   10  11 2
            43   14  19 1
            44   21  22 1
            45   25  30 1
            46   39  40 1


entry: C04494
name: --- - Guanosine 3'-diphosphate 5'-triphosphate - Guanosine 5'-triphosphate,3'-diphosphate
formula: C10H18N5O20P5
kcf:
ATOM        40
            1   N4y N     2.8621    1.5828
            2   C1y C     2.4414    0.1552
            3   C8y C     1.5483    1.5828
            4   C8x C     2.8621    2.3414
            5   O2x O     1.8241    0.6034
            6   C1y C     2.2207   -0.5483
            7   C8y C     1.5483    2.3414
            8   N5x N     0.8931    1.2000
            9   N5x N     2.2069    2.7241
            10  C1y C     1.2276    0.1655
            11  C1y C     1.4586   -0.5483
            12  O1a O     2.6621   -1.1517
            13  C8y C     0.8931    2.7172
            14  C8y C     0.2414    1.5828
            15  C1b C     0.5552    0.3483
            16  O2b O     1.0724   -1.4414
            17  N4x N     0.2414    2.3414
            18  O5x O     0.8897    3.4655
            19  N1a N    -0.4103    1.2103
            20  O2b O     0.0241   -0.1759
            21  P1b P     1.0724   -2.1862
            22  P1b P    -0.7276   -0.1759
            23  O2c O     0.3207   -2.1862
            24  O1c O     1.8241   -2.1897
            25  O3b O     1.0862   -3.0241
            26  O2c O    -1.4793   -0.1724
            27  O1c O    -0.7276    0.5724
            28  O3b O    -0.7379   -0.9966
            29  P1b P    -0.4345   -2.1828
            30  P1b P    -2.2345   -0.1724
            31  O1c O    -0.4310   -1.4379
            32  O1c O    -1.1828   -2.1828
            33  O3b O    -0.4414   -2.9621
            34  O2c O    -2.9828   -0.1690
            35  O1c O    -2.2310    0.5759
            36  O3b O    -2.2414   -0.9241
            37  P1b P    -3.7379   -0.1655
            38  O1c O    -3.7379    0.5793
            39  O1c O    -4.4862   -0.1655
            40  O3b O    -3.7448   -0.9207
BOND        42
            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   16  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 2
            25   22  26 1
            26   22  27 1
            27   22  28 2
            28   23  29 1
            29   26  30 1
            30   29  31 1
            31   29  32 1
            32   29  33 2
            33   30  34 1
            34   30  35 1
            35   30  36 2
            36   34  37 1
            37   37  38 1
            38   37  39 1
            39   37  40 2
            40    7   9 1
            41   10  11 1
            42   14  17 1


entry: C04498
name: --- - N-(4-Guanidinobutyl)-4-hydroxycinnamide
formula: C14H20N4O2
kcf:
ATOM        20
            1   C8y C    22.7570  -17.8539
            2   C8x C    23.9445  -18.5388
            3   C8x C    21.5631  -18.5388
            4   C2b C    22.7634  -16.4841
            5   C8x C    23.9445  -19.9212
            6   C8x C    21.5631  -19.9212
            7   C2b C    21.5821  -15.7994
            8   C8y C    22.7570  -20.6187
            9   C5a C    21.5883  -14.4358
            10  O1a O    22.7634  -21.9822
            11  N1b N    20.4071  -13.7447
            12  O5a O    22.7696  -13.7509
            13  C1b C    18.8773  -14.4923
            14  C1b C    17.6898  -13.8073
            15  C1b C    16.5087  -14.4923
            16  C1b C    15.3273  -13.8073
            17  N1b N    14.1460  -14.4923
            18  C2c C    12.9585  -13.8073
            19  N1a N    12.9647  -12.4376
            20  N2a N    11.7772  -14.4923
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20    6   8 1


entry: C04500
name: --- - N-Acetyl-D-glucosaminyldiphosphodolichol - N-Acetyl-D-glucosaminyl-diphosphodolichol
formula: C18H35NO12P2(C5H8)n
kcf:
ATOM        38
            1   C1y C    -3.5069   -0.1379
            2   C1y C    -3.5069   -0.7966
            3   O2x O    -4.0793    0.1897
            4   O2b O    -2.9448    0.1931
            5   C1y C    -4.0793   -1.1310
            6   N1b N    -2.9207   -1.1310
            7   C1y C    -4.6448   -0.1379
            8   P1b P    -2.2931    0.1931
            9   C1y C    -4.6448   -0.7966
            10  O1a O    -4.0690   -1.8035
            11  C5a C    -2.1517   -1.3931
            12  C1b C    -5.3035    0.1621
            13  O2c O    -1.6379    0.1897
            14  O1c O    -2.2931    0.8448
            15  O3b O    -2.2966   -0.4586
            16  O1a O    -5.2103   -1.1207
            17  C1a C    -2.1414   -2.0448
            18  O5a O    -1.5931   -1.0552
            19  O1a O    -5.3035    0.8103
            20  P1b P    -0.9862    0.1931
            21  O2b O    -0.3345    0.1897
            22  O1c O    -0.9862    0.8448
            23  O3b O    -0.9897   -0.4586
            24  C1b C     0.2345    0.5103
            25  C1b C     0.8000    0.1862
            26  C1c C     1.3621    0.5103
            27  C1b C     1.9276    0.1862
            28  C1a C     1.3621    1.1655
            29  C1b C     2.6034    0.5414
            30  C2b C     3.2414    0.1517
            31  C2c C     3.8069    0.4793
            32  C1b C     4.4000    0.1241
            33  C1a C     3.8069    1.1310
            34  C1b C     5.1138    0.4724
            35  C2b C     5.7310    0.1034
            36  C2c C     6.3586    0.4517
            37  C1a C     6.9724    0.0862
            38  C1a C     6.3690    1.1724
BOND        38
            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   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   34  35 1
            35   35  36 2
            36   36  37 1
            37   36  38 1
            38    7   9 1


entry: C04501
name: --- - N-Acetyl-alpha-D-glucosamine 1-phosphate
formula: C8H16NO9P
kcf:
ATOM        19
            1   C1y C    17.8134  -17.6550
            2   C1y C    17.8134  -16.2638
            3   C1y C    16.6118  -18.3569
            4   N1b N    19.0528  -18.3569
            5   O2x O    16.6118  -15.5745
            6   O2b O    19.0022  -15.5682
            7   C1y C    15.4167  -17.6550
            8   O1a O    16.6056  -19.7292
            9   C5a C    20.6780  -19.0471
            10  C1y C    15.4167  -16.2638
            11  P1b P    20.3745  -15.5682
            12  O1a O    14.2216  -18.3379
            13  C1a C    20.6269  -20.4956
            14  O5a O    21.8542  -18.3324
            15  C1b C    14.2279  -15.5745
            16  O1c O    21.7592  -15.5682
            17  O1c O    20.3807  -14.1898
            18  O3b O    20.3745  -16.9405
            19  O1a O    14.2279  -14.2024
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 2
            18   15  19 1
            19    7  10 1


entry: C04502
name: --- - N-Acetyl-beta-D-glucosaminyl-glycopeptide
formula: C8H14NO6R
kcf:
ATOM        16
            1   C1y C     2.4250   -2.9583
            2   C1y C     2.4250   -3.7875
            3   C1y C     3.1454   -4.2000
            4   C1y C     3.8615   -3.7875
            5   C1y C     3.8615   -2.9583
            6   O2x O     3.1454   -2.5417
            7   O1a O     1.7066   -4.2004
            8   N1b N     4.5805   -4.1995
            9   C1b C     1.7066   -2.5413
            10  O1a O     3.1464   -5.0292
            11  O2a O     4.5805   -2.5422
            12  O1a O     0.9877   -2.9576
            13  C5a C     4.5811   -5.0286
            14  C1a C     5.3000   -5.4448
            15  O5a O     3.8628   -5.4458
            16  R   R     5.4083   -2.5417
BOND        16
            1     4   8 1 #Down
            2     2   3 1
            3     1   9 1 #Up
            4     3   4 1
            5     3  10 1 #Up
            6     4   5 1
            7     5  11 1 #Up
            8     5   6 1
            9     9  12 1
            10    6   1 1
            11    8  13 1
            12   13  14 1
            13    2   7 1 #Down
            14   13  15 2
            15    1   2 1
            16   11  16 1


entry: C04503
name: --- - N'-Phosphoguanidinoethyl methyl phosphate
formula: C4H13N3O7P2
kcf:
ATOM        16
            1   N1b N    15.0415   -6.9818
            2   P1b P    15.8691   -6.9714
            3   C2c C    14.3208   -7.3956
            4   O1c O    15.8725   -7.7956
            5   O1c O    16.6932   -6.9714
            6   O3b O    15.8725   -6.1473
            7   N1b N    13.6036   -6.9818
            8   N2a N    14.3208   -8.2266
            9   C1b C    12.8829   -7.3956
            10  C1b C    12.1691   -6.9852
            11  O2b O    11.4553   -7.3990
            12  P1b P    10.6346   -7.3956
            13  O2b O     9.8105   -7.3956
            14  O1c O    10.6380   -8.2232
            15  O3b O    10.6380   -6.5714
            16  C1a C     9.3980   -8.1100
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1


entry: C04504
name: --- - N3'-Acetyl-2-deoxystreptamine antibiotic
formula: C8H14N2O4R2
kcf:
ATOM        16
            1   C1y C    -0.7655   -0.0793
            2   C1y C    -0.0448   -0.4931
            3   C1y C    -0.7655    0.7483
            4   O2a O    -1.4759   -0.4931
            5   C1x C     0.6793   -0.0793
            6   N1b N    -0.0448   -1.3207
            7   C1y C    -0.0448    1.1655
            8   O1a O    -1.4759    1.1655
            9   R   R    -1.4690   -1.3172
            10  C1y C     0.6793    0.7483
            11  C5a C     0.6690   -1.7345
            12  O2a O    -0.0483    1.9931
            13  N1a N     1.3966    1.1655
            14  C1a C     1.3828   -1.3207
            15  O5a O     0.6690   -2.5586
            16  R   R     0.6655    2.4069
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12   10  13 1 #Down
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16    7  10 1


entry: C04505
name: --- - Polysialic acid acetylated at O-7
formula: OR(C11H14NO8R3)n
kcf:
ATOM        26
            1   C1y C     0.0690    0.0862
            2   C1c C    -0.6517    0.4966
            3   C1y C     0.0690   -0.7448
            4   O2x O     0.7897    0.4966
            5   C1c C    -1.3724    0.0931
            6   O7a O    -0.6586    1.3310
            7   C1y C     0.7897   -1.1621
            8   N1b N    -0.6517   -1.1621
            9   C1z C     1.5035    0.0862
            10  C1b C    -1.3793   -0.7345
            11  O2a O    -2.3931    0.5069
            12  C7a C    -1.3793    1.7483
            13  C1x C     1.5035   -0.7448
            14  O2a O     0.7897   -1.9897
            15  R   R    -0.8690   -1.9621
            16  C6a C     1.9103    0.8069
            17  O1a O     2.3310    0.0862
            18  O2a O    -2.1000   -1.1483
            19  R   R    -3.2241    0.5069
            20  C1a C    -1.3862    2.5759
            21  O7a O    -2.0621    1.4207
            22  R   R     1.1966   -2.7034
            23  O6a O     1.4931    1.5276
            24  O6a O     2.7379    0.8069
            25  Z   *     3.5310    0.0862
            26  R   R    -2.9276   -1.1483
BOND        26
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            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
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Down
            14    8  15 1
            15    9  16 1 #Up
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   12  20 1
            20   12  21 2
            21   14  22 1
            22   16  23 1
            23   16  24 2
            24   17  25 1
            25   18  26 1
            26    9  13 1


entry: C04506
name: --- - Protein C-terminal S-farnesyl-L-cysteine
formula: C19H31N2O3SR(C2H2NOR)n
kcf:
ATOM        31
            1   N1a N     9.5208   -7.6292
            2   C1c C    10.2333   -7.2125
            3   C5a C    10.9500   -7.6250
            4   N1b N    11.9542   -7.2083
            5   C1c C    12.6708   -7.6208
            6   C5a C    13.3875   -7.2042
            7   N1b N    14.4417   -7.6167
            8   C1c C    15.1542   -7.2000
            9   C6a C    15.8708   -7.6125
            10  O6a O    16.5875   -7.1958
            11  R   R    10.2315   -6.3833
            12  O5a O    10.9518   -8.4542
            13  R   R    12.6726   -8.4500
            14  O5a O    13.3857   -6.3750
            15  S2a S    15.1524   -6.3708
            16  O6a O    15.8726   -8.4417
            17  C1b C    15.8667   -5.9583
            18  C2b C    16.5833   -6.3667
            19  C2c C    17.3000   -5.9542
            20  C1b C    18.0167   -6.3625
            21  C1b C    18.7333   -5.9500
            22  C2b C    19.4500   -6.3583
            23  C2c C    20.1625   -5.9458
            24  C1b C    20.8792   -6.3542
            25  C1b C    21.5958   -5.9417
            26  C2b C    22.3125   -6.3500
            27  C2c C    23.0292   -5.9375
            28  C1a C    23.7458   -6.3458
            29  C1a C    17.2982   -5.1250
            30  C1a C    20.1607   -5.1167
            31  C1a C    23.0274   -5.1083
BOND        30
            1     9  16 2
            2    15  17 1
            3     8   9 1
            4    17  18 1
            5     4   5 1
            6    18  19 2
            7     9  10 1
            8    19  20 1
            9     2   3 1
            10   20  21 1
            11    2  11 1 #Up
            12   21  22 1
            13    5   6 1
            14   22  23 2
            15    3  12 2
            16   23  24 1
            17    1   2 1
            18   24  25 1
            19    5  13 1 #Down
            20   25  26 1
            21    6   7 1
            22   26  27 2
            23    6  14 2
            24   27  28 1
            25    3   4 1
            26   19  29 1
            27    8  15 1 #Up
            28   23  30 1
            29    7   8 1
            30   27  31 1


entry: C04507
name: --- - alpha-D-Galactosyl-diphosphoundecaprenol
formula: C61H102O12P2
kcf:
ATOM        75
            1   O2b O     1.5018  -11.5622
            2   C1b C     2.2246  -11.1456
            3   C2b C    31.8867  -11.5512
            4   C2c C    32.6095  -11.1345
            5   C1b C    31.1597  -11.1345
            6   C1a C    33.3365  -11.5512
            7   C1a C    32.6095  -10.2970
            8   C2b C    28.9872  -11.5512
            9   C2c C    29.7100  -11.1345
            10  C1b C    28.2602  -11.1345
            11  C1b C    30.4328  -11.5512
            12  C1a C    29.7100  -10.2970
            13  C2b C    26.0834  -11.5512
            14  C2c C    26.8062  -11.1345
            15  C1b C    25.3565  -11.1345
            16  C1b C    27.5332  -11.5512
            17  C1a C    26.8062  -10.2970
            18  C2b C    23.1839  -11.5512
            19  C2c C    23.9067  -11.1345
            20  C1b C    22.4569  -11.1345
            21  C1b C    24.6337  -11.5512
            22  C1a C    23.9067  -10.2970
            23  C2b C    20.2802  -11.5512
            24  C2c C    21.0030  -11.1345
            25  C1b C    19.5532  -11.1345
            26  C1b C    21.7299  -11.5512
            27  C1a C    21.0030  -10.2970
            28  C2b C    17.3806  -11.5512
            29  C2c C    18.1034  -11.1345
            30  C1b C    16.6536  -11.1345
            31  C1b C    18.8304  -11.5512
            32  C1a C    18.1034  -10.2970
            33  C2b C    14.4769  -11.5512
            34  C2c C    15.1997  -11.1345
            35  C1b C    13.7499  -11.1345
            36  C1b C    15.9267  -11.5512
            37  C1a C    15.1997  -10.2970
            38  C2b C    11.5732  -11.5512
            39  C2c C    12.3001  -11.1345
            40  C1b C    10.8504  -11.1345
            41  C1b C    13.0271  -11.5512
            42  C1a C    12.3001  -10.2970
            43  C2b C     8.6695  -11.5512
            44  C2c C     9.3964  -11.1345
            45  C1b C     7.9467  -11.1345
            46  C1b C    10.1234  -11.5512
            47  C1a C     9.3964  -10.2970
            48  C2b C     5.7699  -11.5512
            49  C2c C     6.4969  -11.1345
            50  C1b C     5.0471  -11.1345
            51  C1b C     7.2239  -11.5512
            52  C1a C     6.4969  -10.2970
            53  C2b C     2.9150  -11.5497
            54  C2c C     3.6172  -11.1456
            55  C1b C     4.3193  -11.5497
            56  C1a C     3.6172  -10.3366
            57  C1y C    -2.3921  -11.9664
            58  O2x O    -3.1012  -11.5615
            59  C1y C    -2.3921  -12.7823
            60  O2b O    -1.7052  -11.5581
            61  C1y C    -3.7967  -11.9664
            62  C1y C    -3.1012  -13.1934
            63  O1a O    -1.7017  -13.1831
            64  P1b P    -0.8961  -11.5581
            65  C1y C    -3.7967  -12.7823
            66  C1b C    -4.5350  -11.4615
            67  O1a O    -3.1012  -14.1100
            68  O2c O    -0.0871  -11.5581
            69  O1c O    -0.8961  -10.7490
            70  O3b O    -0.8996  -12.3671
            71  O1a O    -4.5036  -13.1831
            72  O1a O    -4.4987  -10.7525
            73  P1b P     0.7185  -11.5581
            74  O1c O     0.7185  -10.7490
            75  O3b O     0.7151  -12.3671
BOND        75
            1    38  39 2
            2    19  21 1
            3    38  40 1
            4     9  12 1
            5    39  41 1
            6    19  22 1
            7    39  42 1
            8    41  35 1
            9    21  15 1
            10   11   5 1
            11   43  44 2
            12    4   7 1
            13   43  45 1
            14   23  24 2
            15   44  46 1
            16   44  47 1
            17   46  40 1
            18   23  25 1
            19   13  14 2
            20   48  49 2
            21   24  26 1
            22   48  50 1
            23    3   5 1
            24   49  51 1
            25   24  27 1
            26   49  52 1
            27   51  45 1
            28   26  20 1
            29   13  15 1
            30    8   9 2
            31   28  29 2
            32    2  53 1
            33   53  54 2
            34   54  55 1
            35   54  56 1
            36   55  50 1
            37   14  16 1
            38   28  30 1
            39    1   2 1
            40   29  31 1
            41   14  17 1
            42   29  32 1
            43   31  25 1
            44   16  10 1
            45    8  10 1
            46   33  34 2
            47    4   6 1
            48   33  35 1
            49   18  19 2
            50   34  36 1
            51    9  11 1
            52   34  37 1
            53   36  30 1
            54   18  20 1
            55    3   4 2
            56   57  58 1
            57   57  59 1
            58   57  60 1 #Down
            59   58  61 1
            60   59  62 1
            61   59  63 1 #Down
            62   60  64 1
            63   61  65 1
            64   61  66 1 #Up
            65   62  67 1 #Up
            66   64  68 1
            67   64  69 1
            68   64  70 2
            69   65  71 1 #Up
            70   66  72 1
            71   68  73 1
            72   73   1 1
            73   73  74 1
            74   73  75 2
            75   62  65 1


entry: C04508
name: --- - alpha-D-Glucosylpoly(glycerol phosphate)
formula: C9H19O11P(C3H7O5P)n
kcf:
ATOM        30
            1   C1y C    -2.6483   -1.3517
            2   O2x O    -3.3621   -0.9448
            3   C1y C    -2.6483   -2.1759
            4   O2b O    -1.9414   -0.9414
            5   C1y C    -4.0655   -1.3517
            6   C1y C    -3.3621   -2.5931
            7   O1a O    -1.8414   -2.5793
            8   P1b P    -1.1241   -0.9414
            9   C1y C    -4.0655   -2.1759
            10  C1b C    -4.7931   -0.9069
            11  O1a O    -3.3414   -3.3931
            12  O2b O     0.2034   -0.9448
            13  O1c O    -1.2138   -0.0828
            14  O3b O    -1.1276   -1.7552
            15  O1a O    -4.7759   -2.5828
            16  O1a O    -4.7621   -0.0414
            17  C1b C     0.9069   -0.5414
            18  C1c C     0.9069    0.2759
            19  C1b C     1.6172    0.6862
            20  O1a O     0.2034    0.6862
            21  O2b O     1.6138    1.5035
            22  P1b P     2.4276    1.5069
            23  O2b O     3.8207    1.5035
            24  O1c O     2.4172    2.4138
            25  O3b O     2.4276    0.6897
            26  C1b C     4.5276    1.9103
            27  C1c C     4.5276    2.7276
            28  C1b C     5.2310    3.1345
            29  O1a O     3.8207    3.1345
            30  O1a O     5.2310    3.9517
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16   12  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30    6   9 1


entry: C04509
name: --- - di-trans,poly-cis-Decaprenyl diphosphate
formula: C50H84O7P2
kcf:
ATOM        59
            1   C2b C    18.4083   -0.4833
            2   C2c C    19.1227   -0.0708
            3   C1a C    19.8372   -0.4833
            4   C1b C    19.1227    0.7542
            5   C1b C    19.8372    1.1667
            6   C1b C    17.6918   -0.0667
            7   C2b C    16.2629   -1.7167
            8   C2c C    16.9774   -1.3042
            9   C1a C    17.6918   -1.7167
            10  C1b C    16.9774   -0.4792
            11  C1b C    15.5465   -1.3000
            12  C2b C    14.1175   -2.9500
            13  C2c C    14.8320   -2.5375
            14  C1a C    15.5465   -2.9500
            15  C1b C    14.8320   -1.7125
            16  C1b C    13.4011   -2.5333
            17  C2b C    11.9721   -4.1833
            18  C2c C    12.6866   -3.7708
            19  C1a C    13.4011   -4.1833
            20  C1b C    12.6866   -2.9458
            21  C1b C    11.2557   -3.7667
            22  C2b C     9.8267   -5.4167
            23  C2c C    10.5412   -5.0042
            24  C1a C    11.2557   -5.4167
            25  C1b C    10.5412   -4.1792
            26  C1b C     9.1103   -5.0000
            27  C2b C     7.6814   -6.6500
            28  C2c C     8.3958   -6.2375
            29  C1a C     9.1103   -6.6500
            30  C1b C     8.3958   -5.4125
            31  C1b C     6.9649   -6.2333
            32  C1b C     4.1070   -7.8833
            33  C1b C     4.8215   -7.4708
            34  C2b C     5.5360   -7.8833
            35  C2c C     6.2504   -7.4708
            36  C1a C     6.9649   -7.8833
            37  C1b C     6.2504   -6.6458
            38  C2b C    20.5517    0.7542
            39  C2c C    21.2662    1.1667
            40  C1a C    21.9806    0.7542
            41  C1a C    21.2662    1.9917
            42  C1b C     1.9612   -7.4753
            43  C2b C     2.6779   -7.8867
            44  C1b C     1.2376   -7.8867
            45  C2c C     3.3904   -7.4753
            46  C2c C     0.5210   -7.4753
            47  C1a C     3.3904   -6.6488
            48  C2b C    -0.1957   -7.8867
            49  C1a C     0.5210   -6.6488
            50  C1b C    -0.9193   -7.4753
            51  O2b O    -1.6359   -7.8867
            52  P1b P    -2.4624   -7.8867
            53  O2c O    -3.2862   -7.8867
            54  O1c O    -2.4624   -7.0603
            55  O3b O    -2.4624   -8.7208
            56  P1b P    -4.1195   -7.8867
            57  O1c O    -4.9431   -7.8867
            58  O1c O    -4.1195   -7.0603
            59  O3b O    -4.1195   -8.7208
BOND        58
            1    28  30 1
            2    30  26 1
            3    15  11 1
            4     7   8 2
            5     2   4 1
            6    32  33 1
            7    21  17 1
            8    33  34 1
            9     8   9 1
            10   34  35 2
            11   17  18 2
            12   35  36 1
            13    1   2 2
            14   35  37 1
            15   37  31 1
            16   18  19 1
            17    5  38 1
            18    8  10 1
            19   38  39 2
            20   18  20 1
            21   39  40 1
            22   20  16 1
            23   39  41 1
            24   10   6 1
            25    4   5 1
            26   26  22 1
            27    6   1 1
            28   22  23 2
            29   16  12 1
            30   23  24 1
            31    2   3 1
            32   23  25 1
            33   25  21 1
            34   12  13 2
            35   11   7 1
            36   31  27 1
            37   13  14 1
            38   27  28 2
            39   28  29 1
            40   13  15 1
            41   42  43 1
            42   42  44 1
            43   43  45 2
            44   44  46 1
            45   45  32 1
            46   45  47 1
            47   46  48 2
            48   46  49 1
            49   48  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   52  54 1
            54   52  55 2
            55   53  56 1
            56   56  57 1
            57   56  58 1
            58   56  59 2


entry: C04510
name: --- - tRNA 3-(3-amino-3-carboxypropyl)-uridine
formula: C18H27N3O14PR(C5H8O6PR)n
kcf:
ATOM        50
            1   C1y C     2.3690   -2.7069
            2   N4y N     2.8241   -1.7241
            3   O2x O     1.7310   -2.2379
            4   C1y C     2.1414   -3.4345
            5   C8y C     3.5000   -1.3207
            6   C8x C     2.1379   -1.3207
            7   C1y C     1.1000   -2.6897
            8   C1y C     1.3448   -3.4345
            9   O1a O     2.9035   -4.1724
            10  N4y N     3.5000   -0.5310
            11  O5x O     4.1759   -1.7103
            12  C8x C     2.1379   -0.5310
            13  C1b C     0.5655   -1.9138
            14  O1a O     0.7759   -4.1310
            15  C8y C     2.8241   -0.1414
            16  C1b C     4.1724   -0.1414
            17  O2b O    -0.3103   -1.9138
            18  O5x O     2.8241    0.6379
            19  C1b C     4.8483   -0.5276
            20  P1b P    -1.8655   -1.9035
            21  C1c C     5.5241   -0.1379
            22  O2b O    -1.8655   -1.1207
            23  O1c O    -1.8655   -2.6828
            24  O3b O    -2.6448   -1.9035
            25  C6a C     6.2000   -0.5276
            26  N1a N     5.5241    0.6414
            27  C1y C    -1.3138   -0.1069
            28  O6a O     6.2000   -1.3103
            29  O6a O     6.8759   -0.1379
            30  C1y C    -1.5552    0.6379
            31  C1y C    -0.5172   -0.1069
            32  O2x O    -0.9310    1.0931
            33  C1b C    -1.9345    1.4276
            34  C1y C    -0.2862    0.6276
            35  O1a O     0.0000   -0.6207
            36  O2b O    -2.7138    1.4276
            37  R   R     0.4621    0.8655
            38  P1b P    -4.0138    1.4276
            39  O2b O    -4.0138    2.2069
            40  O1c O    -3.9517    0.6897
            41  O3b O    -4.7897    1.4276
            42  C1y C    -4.0103    2.9828
            43  C1y C    -4.2517    3.7276
            44  C1y C    -3.2138    2.9828
            45  O2x O    -3.6276    4.1862
            46  C1b C    -4.6241    4.4862
            47  C1y C    -2.9828    3.7172
            48  O1a O    -2.6897    2.4241
            49  O1a O    -5.4000    4.4862
            50  R   R    -2.2345    3.9586
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     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   27  22 1 #Down
            27   25  28 1
            28   25  29 2
            29   27  30 1
            30   27  31 1
            31   30  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 1 #Down
            35   33  36 1
            36   34  37 1 #Up
            37   36  38 1
            38   38  39 1
            39   38  40 1
            40   38  41 2
            41   42  39 1 #Down
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   43  46 1 #Up
            46   44  47 1
            47   44  48 1 #Down
            48   46  49 1
            49   47  50 1 #Up
            50    7   8 1
            51   12  15 1
            52   32  34 1
            53   45  47 1


entry: C04511
name: --- - tRNA(Asp)-O-5''-beta-D-mannosylqueuosine
formula: C33H49N5O24P2R2(C5H8O6PR)n(C5H8O6PR)n
kcf:
ATOM        92
            1   N4y N     0.6000    0.3138
            2   C8y C     0.7069    0.8379
            3   C1y C     0.0862    0.1448
            4   C8x C     1.0655    0.0483
            5   C8y C     1.2379    0.8931
            6   N5x N     0.3897    1.2690
            7   C1y C    -0.0793   -0.3690
            8   O2x O    -0.3724    0.4793
            9   C8y C     1.4586    0.4034
            10  C8y C     1.4552    1.3828
            11  C8y C     0.6103    1.7586
            12  C1y C    -0.6414   -0.3690
            13  O1a O     0.2517   -0.8172
            14  C1y C    -0.8103    0.1586
            15  C1b C     1.9172    0.1379
            16  N4x N     1.1379    1.8138
            17  O5x O     1.9862    1.4379
            18  N1a N     0.2931    2.1862
            19  O2b O    -1.0310   -1.0897
            20  C1b C    -1.0793    0.7172
            21  N1b N     1.9138   -0.3828
            22  P1b P    -1.0310   -1.6448
            23  O2b O    -1.6310    0.7172
            24  C1y C     2.2828   -0.7552
            25  O2b O    -0.1690   -1.6414
            26  O1c O    -1.0310   -2.2000
            27  O3b O    -1.5862   -1.6448
            28  P1b P    -2.5517    0.7172
            29  C1y C     2.8000   -0.7310
            30  C2x C     2.1414   -1.2621
            31  C1b C     0.4069   -1.6414
            32  O2b O    -2.5517    1.2655
            33  O1c O    -2.5517    0.1621
            34  O3b O    -3.1000    0.7172
            35  O2a O     2.7966   -0.2103
            36  C1y C     2.9862   -1.2138
            37  C2x C     2.5793   -1.5448
            38  C1y C     0.6931   -2.1414
            39  C1y C    -2.5483    1.8172
            40  C1y C     3.0552    0.2414
            41  O1a O     3.4862   -1.3552
            42  C1y C     0.8379   -2.6966
            43  O2x O     1.1724   -1.8310
            44  C1y C    -2.7241    2.3414
            45  C1y C    -1.9828    1.8172
            46  O2x O     3.5793    0.2448
            47  C1y C     2.7931    0.6931
            48  C1y C     1.4103   -2.7241
            49  O2b O     0.4724   -3.1414
            50  C1y C     1.6207   -2.1897
            51  O2x O    -2.2759    2.6655
            52  C1b C    -3.0655    2.8103
            53  C1y C    -1.8241    2.3345
            54  O1a O    -1.6586    1.3724
            55  C1y C     3.8379    0.6931
            56  C1y C     3.0552    1.1448
            57  O1a O     2.2724    0.6931
            58  O1a O     1.7276   -3.2103
            59  P1b P     0.4690   -3.7172
            60  R   R     2.1793   -2.0379
            61  O2b O    -3.6414    2.8138
            62  R   R    -1.2966    2.5069
            63  C1y C     3.5759    1.1483
            64  C1b C     4.3586    0.6966
            65  O1a O     2.7931    1.6000
            66  O2b O     1.3759   -3.7172
            67  O1c O     0.4690   -4.2966
            68  O3b O    -0.1069   -3.7172
            69  P1b P    -4.5034    2.8172
            70  O1a O     3.8379    1.6000
            71  O1a O     4.6172    1.1483
            72  C1b C     1.9517   -3.7172
            73  O2b O    -4.5069    3.3931
            74  O1c O    -4.5069    2.2414
            75  O3b O    -5.0793    2.8172
            76  C1y C     2.2345   -4.2172
            77  C1y C    -4.3552    3.9552
            78  O2x O     2.7138   -3.9069
            79  C1y C     2.3828   -4.7724
            80  C1y C    -4.5345    4.5000
            81  C1y C    -3.7793    3.9552
            82  C1y C     3.1586   -4.2655
            83  C1y C     2.9552   -4.8035
            84  O1a O     2.0172   -5.2207
            85  O2x O    -4.0690    4.8379
            86  C1b C    -5.0828    4.6793
            87  C1y C    -3.6034    4.5000
            88  O1a O    -3.4448    3.4897
            89  R   R     3.7172   -4.1172
            90  O1a O     3.2690   -5.2897
            91  O1a O    -5.5862    4.3966
            92  R   R    -3.0552    4.6828
BOND        100
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 1
            18   12  19 1 #Down
            19   14  20 1 #Up
            20   15  21 1
            21   19  22 1
            22   20  23 1
            23   24  21 1 #Down
            24   22  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 1
            29   24  30 1
            30   25  31 1
            31   28  32 1
            32   28  33 1
            33   28  34 2
            34   29  35 1 #Up
            35   29  36 1
            36   30  37 2
            37   38  31 1 #Up
            38   39  32 1 #Down
            39   40  35 1 #Up
            40   36  41 1 #Up
            41   38  42 1
            42   38  43 1
            43   39  44 1
            44   39  45 1
            45   40  46 1
            46   40  47 1
            47   42  48 1
            48   42  49 1 #Down
            49   43  50 1
            50   44  51 1
            51   44  52 1 #Up
            52   45  53 1
            53   45  54 1 #Down
            54   46  55 1
            55   47  56 1
            56   47  57 1 #Up
            57   48  58 1 #Down
            58   49  59 1
            59   50  60 1 #Up
            60   52  61 1
            61   53  62 1 #Up
            62   55  63 1
            63   55  64 1 #Up
            64   56  65 1 #Up
            65   59  66 1
            66   59  67 1
            67   59  68 2
            68   61  69 1
            69   63  70 1 #Down
            70   64  71 1
            71   66  72 1
            72   69  73 1
            73   69  74 1
            74   69  75 2
            75   76  72 1 #Up
            76   77  73 1 #Down
            77   76  78 1
            78   76  79 1
            79   77  80 1
            80   77  81 1
            81   78  82 1
            82   79  83 1
            83   79  84 1 #Down
            84   80  85 1
            85   80  86 1 #Up
            86   81  87 1
            87   81  88 1 #Down
            88   82  89 1 #Up
            89   83  90 1 #Down
            90   86  91 1
            91   87  92 1 #Up
            92    5   9 1
            93   11  16 1
            94   12  14 1
            95   36  37 1
            96   48  50 1
            97   51  53 1
            98   56  63 1
            99   82  83 1
            100  85  87 1


entry: C04512
name: --- - trans,trans-2,3,4,5-Tetradehydroacyl-CoA
formula: C26H39N7O17P3SR
kcf:
ATOM        55
            1   N4y N     0.4034    2.5241
            2   C1y C     0.1241    1.3448
            3   C8y C    -0.7793    2.5241
            4   C8x C     0.4069    3.2069
            5   C1y C    -0.0828    0.7103
            6   O2x O    -0.4379    1.7517
            7   C8y C    -0.7793    3.2069
            8   N5x N    -1.3759    2.1759
            9   N5x N    -0.1862    3.5517
            10  C1y C    -0.7724    0.7103
            11  O1a O     0.3172    0.1621
            12  C1y C    -0.9897    1.3552
            13  C8y C    -1.3759    3.5483
            14  C8x C    -1.9621    2.5241
            15  O2b O    -1.1207    0.2241
            16  C1b C    -1.6241    1.5552
            17  N5x N    -1.9621    3.2069
            18  N1a N    -1.3759    4.2241
            19  P1b P    -1.8414    0.2276
            20  O2b O    -2.6000    1.1035
            21  O1c O    -1.7897    0.8724
            22  O1c O    -2.5035    0.2103
            23  O3b O    -1.8483   -0.4517
            24  P1b P    -3.6310    1.1035
            25  O2c O    -3.6310   -0.3310
            26  O1c O    -3.6276    1.7897
            27  O3b O    -4.3897    1.1000
            28  P1b P    -3.6276   -1.7103
            29  O2b O    -2.9207   -1.7172
            30  O1c O    -3.6379   -2.5138
            31  O3b O    -4.2793   -1.7172
            32  C1b C    -2.3379   -1.3586
            33  C1d C    -1.7517   -1.7000
            34  C1c C    -0.9138   -1.3379
            35  C1a C    -1.7586   -2.3000
            36  C1a C    -1.7655   -0.9966
            37  C5a C    -0.3276   -1.6759
            38  O1a O    -0.9138   -0.6586
            39  N1b N     0.2586   -1.3379
            40  O5a O    -0.3276   -2.3552
            41  C1b C     0.8448   -1.6759
            42  C1b C     1.4310   -1.3379
            43  C5a C     2.0207   -1.6759
            44  N1b N     2.6069   -1.3379
            45  O5a O     2.0207   -2.3517
            46  C1b C     3.1931   -1.6759
            47  C1b C     3.7793   -1.3379
            48  S2a S     4.3655   -1.6759
            49  C5a C     4.9552   -1.3379
            50  C2b C     5.5414   -1.6759
            51  O5a O     4.9517   -0.6586
            52  C2b C     6.1276   -1.3345
            53  C2b C     6.7138   -1.6759
            54  C2b C     7.3000   -1.3345
            55  R   R     7.8862   -1.6759
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 2
            54   54  55 1
            55    7   9 1
            56   10  12 1
            57   14  17 1


entry: C04514
name: --- - (1S,2S)-1,2-Dihydronaphthalene-1,2-diol - trans-1,2-Dihydronaphthalene-1,2-diol
formula: C10H10O2
kcf:
ATOM        12
            1   C8y C    17.3726  -17.2136
            2   C8y C    17.3726  -18.6138
            3   C1y C    18.5883  -16.5008
            4   C8x C    16.1570  -16.5198
            5   C2x C    18.5947  -19.3203
            6   C8x C    16.1570  -19.3203
            7   C1y C    19.8103  -17.2071
            8   O1a O    18.6520  -15.3296
            9   C8x C    14.9604  -17.2136
            10  C2x C    19.7913  -18.6647
            11  C8x C    14.9604  -18.6138
            12  O1a O    21.0132  -16.5198
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    7  10 1
            13    9  11 1


entry: C04515
name: --- - (3S)-3-Hydroxyacyl-N-acylthioethanolamine
formula: C6H9NO3SR2
kcf:
ATOM        13
            1   S2a S     0.3862    0.2483
            2   C5a C     1.0379   -0.1276
            3   C1b C    -0.2621   -0.1276
            4   C1b C     1.6862    0.2483
            5   O5a O     1.0345   -0.8759
            6   C1b C    -0.9103    0.2483
            7   C1c C     2.3345   -0.1241
            8   N1b N    -1.9483   -0.1621
            9   O1a O     2.9828    0.2552
            10  R   R     2.3345   -0.8724
            11  C5a C    -2.6759    0.3069
            12  O5a O    -3.3241   -0.0724
            13  R   R    -2.6759    1.0552
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1 #Up
            9     7  10 1
            10    8  11 1
            11   11  12 2
            12   11  13 1


entry: C04516
name: --- - 1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose
formula: C34H28O22
kcf:
ATOM        56
            1   C1y C     0.4379    0.6759
            2   C1y C    -0.2172    0.2966
            3   C1y C     0.4379    1.4241
            4   O7a O     1.0897    0.3000
            5   C1y C    -0.8690    0.6759
            6   O7a O    -0.2207   -0.4552
            7   O2x O    -0.2172    1.7966
            8   O7a O     1.0897    1.7966
            9   C7a C     1.0862   -0.4517
            10  C1y C    -0.8690    1.4241
            11  O1a O    -1.5103    0.2966
            12  C7a C    -0.8690   -0.8310
            13  C7a C     1.7379    2.1724
            14  C8y C     1.7379   -0.8241
            15  O7a O     0.4379   -0.8276
            16  C1b C    -1.5103    1.7966
            17  C8y C    -0.8862   -1.5448
            18  O7a O    -1.5241   -0.4621
            19  C8y C     2.3862    1.7966
            20  O7a O     1.7448    2.9207
            21  C8x C     1.7379   -1.5828
            22  C8x C     2.3862   -0.4517
            23  O7a O    -2.0862    1.3138
            24  C8x C    -1.5345   -1.9345
            25  C8x C    -0.2310   -1.9069
            26  C8x C     2.3862    1.0379
            27  C8x C     3.0448    2.1690
            28  C8y C     2.3862   -1.9655
            29  C8y C     3.0448   -0.8241
            30  C7a C    -2.7345    1.6897
            31  C8y C    -1.5276   -2.6897
            32  C8y C    -0.2103   -2.6621
            33  C8y C     3.0448    0.6552
            34  C8y C     3.6966    1.7966
            35  C8y C     3.0448   -1.5828
            36  O1a O     2.3828   -2.7172
            37  O1a O     3.6931   -0.4483
            38  C8y C    -3.3828    1.3172
            39  O7a O    -2.7379    2.4414
            40  C8y C    -0.8621   -3.0552
            41  O1a O    -2.1724   -3.0724
            42  O1a O     0.4448   -3.0241
            43  C8y C     3.6828    1.0586
            44  O1a O     3.0483   -0.0966
            45  O1a O     4.3448    2.1690
            46  O1a O     3.6931   -1.9586
            47  C8x C    -3.3828    0.5586
            48  C8x C    -4.0345    1.6897
            49  O1a O    -0.8759   -3.9241
            50  O1a O     4.3448    0.6655
            51  C8y C    -4.0345    0.1759
            52  C8y C    -4.6931    1.3172
            53  C8y C    -4.6931    0.5586
            54  O1a O    -4.0310   -0.5759
            55  O1a O    -5.3414    1.6931
            56  O1a O    -5.3414    0.1828
BOND        60
            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 2
            20   14  21 1
            21   14  22 2
            22   16  23 1
            23   17  24 1
            24   17  25 2
            25   19  26 2
            26   19  27 1
            27   21  28 2
            28   22  29 1
            29   23  30 1
            30   24  31 2
            31   25  32 1
            32   26  33 1
            33   27  34 2
            34   28  35 1
            35   28  36 1
            36   29  37 1
            37   30  38 1
            38   30  39 2
            39   31  40 1
            40   31  41 1
            41   32  42 1
            42   33  43 2
            43   33  44 1
            44   34  45 1
            45   35  46 1
            46   38  47 1
            47   38  48 2
            48   40  49 1
            49   43  50 1
            50   47  51 2
            51   48  52 1
            52   51  53 1
            53   51  54 1
            54   52  55 1
            55   53  56 1
            56    7  10 1
            57   29  35 2
            58   32  40 2
            59   34  43 1
            60   52  53 2


